LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.53837 4.53837 4.53837 Created orthogonal box = (0 0 0) to (5.55835 3.20911 151.973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.41113 6.41822 7.86069 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7599 ghost atom cutoff = 13.7599 binsize = 6.87995, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -588.29002 -588.29002 31280.28 -2468.8546 -2468.8546 98778.551 -588.29002 0 100 -597.30133 -597.30133 -619.84143 -151.27844 503.79581 -2212.0416 -597.30133 0 200 -597.41444 -597.41444 379.27502 583.39174 299.39442 255.03888 -597.41444 0 300 -597.43672 -597.43672 -99.360452 -259.42415 13.477161 -52.134365 -597.43672 0 400 -597.43807 -597.43807 -83.10523 -192.06586 -35.841425 -21.408405 -597.43807 0 500 -597.43846 -597.43846 -29.455023 -39.601108 -32.090194 -16.673766 -597.43846 0 600 -597.4385 -597.4385 -28.401115 -32.239698 -13.580205 -39.383442 -597.4385 0 700 -597.75649 -597.75649 -3192.371 -5630.5721 -2516.5884 -1429.9524 -597.75649 0 800 -599.17277 -599.17277 1719.2931 2424.6919 749.44225 1983.745 -599.17277 0 900 -599.39976 -599.39976 -1927.9399 -1177.0514 -2648.7702 -1957.9982 -599.39976 0 1000 -599.45975 -599.45975 -494.1385 -613.17136 -45.112175 -824.13197 -599.45975 0 1100 -599.48768 -599.48768 77.783388 -798.61233 221.40432 810.55817 -599.48768 0 1200 -599.57733 -599.57733 32.490451 148.13712 -73.845022 23.179257 -599.57733 0 1300 -599.59615 -599.59615 -43.10766 -73.705091 -14.809095 -40.808793 -599.59615 0 1400 -599.61169 -599.61169 -29.55811 5.5998199 -70.835472 -23.438678 -599.61169 0 1500 -599.61234 -599.61234 14.493137 18.653404 42.706392 -17.880386 -599.61234 0 1600 -599.61259 -599.61259 3.4741822 -19.061155 22.728782 6.7549198 -599.61259 0 1700 -599.61275 -599.61275 -2.7085372 -0.17295909 -3.5121392 -4.4405132 -599.61275 0 1800 -599.61277 -599.61277 -5.189098 -6.3405635 -6.1437886 -3.082942 -599.61277 0 1900 -599.61279 -599.61279 -1.5511164 -5.3062021 3.0426217 -2.3897689 -599.61279 0 2000 -599.61279 -599.61279 -3.117159 -1.3546616 -3.9116584 -4.0851568 -599.61279 0 2100 -599.6128 -599.6128 -0.95437987 -2.3649817 -0.60500545 0.10684756 -599.6128 0 2200 -599.6128 -599.6128 0.58533578 1.0650415 -0.17446407 0.86542995 -599.6128 0 2300 -599.6128 -599.6128 0.84032282 1.9534745 -1.2666056 1.8340996 -599.6128 0 2400 -599.6128 -599.6128 0.050201306 0.33888323 0.68205793 -0.87033724 -599.6128 0 2500 -599.6128 -599.6128 -0.20449624 -0.19158673 -0.18175054 -0.24015144 -599.6128 0 2600 -599.6128 -599.6128 0.027073035 0.17508171 -0.046551406 -0.047311203 -599.6128 0 2700 -599.6128 -599.6128 -0.0080512359 -0.065253849 -0.039934129 0.08103427 -599.6128 0 2761 -599.6128 -599.6128 -0.013044804 -0.006019976 -0.017542652 -0.015571783 -599.6128 0 Loop time of 8.55338 on 1 procs for 2761 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.290016305 -599.612803182 -599.612803182 Force two-norm initial, final = 178.965 4.64099e-05 Force max component initial, final = 167.128 2.96189e-05 Final line search alpha, max atom move = 1 2.96189e-05 Iterations, force evaluations = 2761 5520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3054 | 5.3054 | 5.3054 | 0.0 | 62.03 Neigh | 2.1605 | 2.1605 | 2.1605 | 0.0 | 25.26 Comm | 0.37931 | 0.37931 | 0.37931 | 0.0 | 4.43 Output | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7074 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 1388 Dangerous builds = 907 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761 -588.22324 -588.22324 31121.029 6491.0665 -11167.754 98039.776 -588.22324 0 2800 -596.88161 -596.88161 629.10589 1255.5131 -3142.7297 3774.5343 -596.88161 0 2900 -597.18757 -597.18757 -63.988152 541.67723 -333.28878 -400.3529 -597.18757 0 3000 -597.23662 -597.23662 27.782532 406.19773 -761.86372 439.01359 -597.23662 0 3100 -597.84995 -597.84995 -1869.7831 404.10611 -3608.1289 -2405.3264 -597.84995 0 3200 -599.00026 -599.00026 3884.1834 5482.7116 -9.712895 6179.5514 -599.00026 0 3300 -599.51199 -599.51199 -754.22772 1576.7047 -1312.2302 -2527.1577 -599.51199 0 3400 -599.58592 -599.58592 377.16503 591.39854 448.42718 91.669383 -599.58592 0 3500 -599.6563 -599.6563 67.173499 428.69547 -373.73797 146.563 -599.6563 0 3600 -599.68741 -599.68741 561.20224 841.94416 284.74451 556.91806 -599.68741 0 3700 -599.7264 -599.7264 -62.811883 -27.402977 -139.20393 -21.828746 -599.7264 0 3800 -599.73217 -599.73217 16.641124 386.06077 -288.78953 -47.347872 -599.73217 0 3900 -599.73879 -599.73879 -79.080121 -95.202885 59.508687 -201.54617 -599.73879 0 4000 -599.74453 -599.74453 -14.27868 52.112333 -67.012577 -27.935796 -599.74453 0 4100 -599.74539 -599.74539 43.214042 -4.9281266 62.186674 72.383579 -599.74539 0 4200 -599.74811 -599.74811 12.968625 19.689344 9.0046542 10.211877 -599.74811 0 4300 -599.74823 -599.74823 0.78224253 0.96453016 0.9628365 0.41936094 -599.74823 0 4400 -599.74824 -599.74824 -9.2504554 -6.7126297 -7.2637885 -13.774948 -599.74824 0 4500 -599.74825 -599.74825 0.0999461 0.0011593792 0.16027958 0.13839934 -599.74825 0 4600 -599.74825 -599.74825 0.49537099 0.26898526 1.3612866 -0.14415886 -599.74825 0 4700 -599.74825 -599.74825 -0.51889544 -0.44641098 -0.28565272 -0.82462263 -599.74825 0 4800 -599.74825 -599.74825 -0.55762617 -0.022784242 -0.71915328 -0.93094097 -599.74825 0 4900 -599.74825 -599.74825 0.04635234 0.043770304 -0.74306333 0.83835005 -599.74825 0 5000 -599.74825 -599.74825 -0.097875014 -0.11746237 -0.11142134 -0.064741332 -599.74825 0 5100 -599.74825 -599.74825 -0.0044088122 0.010170513 0.046154057 -0.069551007 -599.74825 0 5200 -599.74825 -599.74825 -0.0028503289 -0.0033092129 0.00033136499 -0.0055731388 -599.74825 0 5300 -599.74825 -599.74825 -8.369306e-06 0.00040885797 -0.00033167612 -0.00010228977 -599.74825 0 5400 -599.74825 -599.74825 4.8863633e-05 4.2273623e-05 5.5580311e-05 4.8736966e-05 -599.74825 0 5500 -599.74825 -599.74825 2.9402127e-06 1.0745544e-06 1.5508723e-06 6.1952112e-06 -599.74825 0 5571 -599.74825 -599.74825 9.5098397e-09 3.0823145e-06 -1.335194e-06 -1.718591e-06 -599.74825 0 Loop time of 7.7764 on 1 procs for 2810 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.223244197 -599.748246529 -599.748246529 Force two-norm initial, final = 178.741 6.41891e-09 Force max component initial, final = 165.901 5.20352e-09 Final line search alpha, max atom move = 1 5.20352e-09 Iterations, force evaluations = 2810 5615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9204 | 4.9204 | 4.9204 | 0.0 | 63.27 Neigh | 1.807 | 1.807 | 1.807 | 0.0 | 23.24 Comm | 0.36499 | 0.36499 | 0.36499 | 0.0 | 4.69 Output | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6832 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 1300 Dangerous builds = 843 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5571 -599.74825 -599.74825 9.4457946e-09 3.0823139e-06 -1.3351883e-06 -1.7187881e-06 -599.74825 0 5600 -599.74825 -599.74825 -1.0105898e-07 -6.4926664e-08 -1.5420715e-07 -8.4043142e-08 -599.74825 0 5700 -599.74825 -599.74825 -1.1512305e-08 1.5622922e-08 -8.8325088e-08 3.8165251e-08 -599.74825 0 5713 -599.74825 -599.74825 -3.6289951e-09 -1.1784236e-08 -4.4558371e-09 5.3530878e-09 -599.74825 0 Loop time of 0.467901 on 1 procs for 142 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.748246529 -599.748246529 -599.748246529 Force two-norm initial, final = 6.40664e-09 3.73151e-11 Force max component initial, final = 5.2152e-09 1.99386e-11 Final line search alpha, max atom move = 1 1.99386e-11 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37359 | 0.37359 | 0.37359 | 0.0 | 79.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 7.80 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Other | | 0.05758 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5713 -599.68175 -599.68175 193.11622 -978.82064 1047.5357 510.63362 -599.68175 0 5800 -599.68318 -599.68318 -1.4630054 -0.99108154 -0.37893334 -3.0190014 -599.68318 0 5900 -599.68319 -599.68319 0.5398872 2.0720195 0.085079661 -0.53743759 -599.68319 0 6000 -599.68319 -599.68319 -1.1724176 -1.8480687 0.55041377 -2.2195979 -599.68319 0 6100 -599.68319 -599.68319 0.47323072 0.80851733 0.42309302 0.18808182 -599.68319 0 6200 -599.68319 -599.68319 0.0064729567 -0.024700014 -0.084265103 0.12838399 -599.68319 0 6229 -599.68319 -599.68319 -0.0064795197 -0.1050314 0.0086202023 0.07697264 -599.68319 0 Loop time of 1.50854 on 1 procs for 516 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.681745864 -599.683192501 -599.683192501 Force two-norm initial, final = 2.58554 0.000343855 Force max component initial, final = 1.7724 0.000177772 Final line search alpha, max atom move = 1 0.000177772 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 68.22 Neigh | 0.24266 | 0.24266 | 0.24266 | 0.0 | 16.09 Comm | 0.070118 | 0.070118 | 0.070118 | 0.0 | 4.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.04 Other | | 0.166 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6229 -599.51766 -599.51766 488.44734 -863.69197 1056.8411 1272.1929 -599.51766 0 6300 -599.52386 -599.52386 -97.24655 -246.29129 -60.870696 15.422331 -599.52386 0 6400 -599.52397 -599.52397 0.47253132 9.1552022 -3.392631 -4.3449773 -599.52397 0 6500 -599.52397 -599.52397 -1.0328571 -3.5522531 -0.66990385 1.1235857 -599.52397 0 6600 -599.52397 -599.52397 4.2486457 5.2878429 6.4269707 1.0311235 -599.52397 0 6700 -599.52397 -599.52397 0.012028148 0.017206187 0.031751403 -0.012873145 -599.52397 0 6800 -599.52397 -599.52397 0.012087037 0.010302313 0.021754936 0.0042038631 -599.52397 0 6900 -599.52397 -599.52397 0.0010925252 0.00074019815 0.0015723804 0.00096499698 -599.52397 0 7000 -599.52397 -599.52397 2.4070289e-05 2.9660209e-05 1.8695799e-05 2.3854859e-05 -599.52397 0 7100 -599.52397 -599.52397 4.7478524e-08 1.0595059e-07 7.8706151e-08 -4.2221164e-08 -599.52397 0 7104 -599.52397 -599.52397 -5.313959e-08 -8.3637854e-08 -9.4208887e-09 -6.6360029e-08 -599.52397 0 Loop time of 1.89979 on 1 procs for 875 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.517663015 -599.523972618 -599.523972618 Force two-norm initial, final = 3.2099 1.89522e-10 Force max component initial, final = 2.15266 1.41581e-10 Final line search alpha, max atom move = 1 1.41581e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 74.04 Neigh | 0.24026 | 0.24026 | 0.24026 | 0.0 | 12.65 Comm | 0.061323 | 0.061323 | 0.061323 | 0.0 | 3.23 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.05 Other | | 0.1903 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 163 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7104 -599.31387 -599.31387 647.0255 -700.11023 984.27457 1656.9122 -599.31387 0 7200 -599.32367 -599.32367 -78.140029 -93.991234 -80.880057 -59.548797 -599.32367 0 7300 -599.3238 -599.3238 -0.82627992 -1.1587344 -1.4171706 0.09706529 -599.3238 0 7400 -599.32381 -599.32381 0.28197843 0.29138504 0.35025987 0.2042904 -599.32381 0 7500 -599.32381 -599.32381 0.0073451942 0.69307832 -0.8958294 0.22478667 -599.32381 0 7600 -599.32381 -599.32381 0.049631469 0.07944375 0.10505648 -0.035605821 -599.32381 0 7700 -599.32381 -599.32381 -0.0030245987 0.016816542 0.0091932444 -0.035083583 -599.32381 0 7800 -599.32381 -599.32381 -0.0021607784 -0.00079250394 -0.001600423 -0.0040894082 -599.32381 0 7900 -599.32381 -599.32381 -2.7560187e-07 -4.8215979e-07 -2.5426051e-07 -9.0385296e-08 -599.32381 0 7964 -599.32381 -599.32381 1.6629143e-08 9.7560347e-09 2.3440494e-08 1.6690901e-08 -599.32381 0 Loop time of 2.65703 on 1 procs for 860 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.313871958 -599.323807179 -599.323807179 Force two-norm initial, final = 3.54802 7.20771e-11 Force max component initial, final = 2.8041 3.96733e-11 Final line search alpha, max atom move = 1 3.96733e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9248 | 1.9248 | 1.9248 | 0.0 | 72.44 Neigh | 0.34255 | 0.34255 | 0.34255 | 0.0 | 12.89 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 3.81 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.04 Other | | 0.287 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 177 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7964 -599.11347 -599.11347 648.77287 -577.78789 821.6912 1702.4153 -599.11347 0 8000 -599.12261 -599.12261 -14.038435 -15.358642 -6.2536091 -20.503055 -599.12261 0 8100 -599.12341 -599.12341 -6.2779704 -1.4196361 3.666575 -21.08085 -599.12341 0 8200 -599.12345 -599.12345 0.39952335 0.29399921 0.8237057 0.080865136 -599.12345 0 8300 -599.12345 -599.12345 -0.0054382572 0.024873446 0.061154626 -0.10234284 -599.12345 0 8400 -599.12345 -599.12345 0.022334757 0.042042729 -0.026183991 0.051145534 -599.12345 0 8500 -599.12345 -599.12345 -0.00014153339 0.00037210063 -0.0011803785 0.00038367768 -599.12345 0 8516 -599.12345 -599.12345 -0.00099873557 -0.00088500222 -0.00092736563 -0.0011838389 -599.12345 0 Loop time of 2.04316 on 1 procs for 552 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.113468406 -599.123451622 -599.123451622 Force two-norm initial, final = 3.4278 4.46663e-06 Force max component initial, final = 2.88177 2.00384e-06 Final line search alpha, max atom move = 1 2.00384e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 66.79 Neigh | 0.32672 | 0.32672 | 0.32672 | 0.0 | 15.99 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 5.54 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.03 Other | | 0.2379 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8516 -598.94057 -598.94057 577.67727 -438.09641 694.05044 1477.0778 -598.94057 0 8600 -598.94807 -598.94807 -20.889844 -5.6410136 -8.0966749 -48.931844 -598.94807 0 8700 -598.94821 -598.94821 2.821868 -7.6467554 5.7521004 10.360259 -598.94821 0 8800 -598.94821 -598.94821 0.20291863 1.0740632 -0.2240286 -0.2412787 -598.94821 0 8900 -598.94821 -598.94821 -1.4011712 -0.88807107 -0.37391742 -2.9415251 -598.94821 0 9000 -598.94821 -598.94821 -0.098168252 -0.13288098 -0.0069831414 -0.15464064 -598.94821 0 9100 -598.94821 -598.94821 0.0046463285 -0.01452313 0.023960719 0.0045013967 -598.94821 0 9200 -598.94821 -598.94821 -0.0043763371 -0.0075512543 -0.0012759012 -0.0043018559 -598.94821 0 9300 -598.94821 -598.94821 2.2720656e-06 2.8849625e-06 2.6696081e-06 1.2616261e-06 -598.94821 0 9385 -598.94821 -598.94821 -1.351486e-08 -7.7208117e-09 -3.4129165e-08 1.3053976e-09 -598.94821 0 Loop time of 1.99092 on 1 procs for 869 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.940573444 -598.948214688 -598.948214688 Force two-norm initial, final = 2.93397 6.61694e-11 Force max component initial, final = 2.50089 5.77936e-11 Final line search alpha, max atom move = 1 5.77936e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 69.95 Neigh | 0.36334 | 0.36334 | 0.36334 | 0.0 | 18.25 Comm | 0.074892 | 0.074892 | 0.074892 | 0.0 | 3.76 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.05 Other | | 0.1588 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9385 -598.80863 -598.80863 422.51032 -312.51908 465.61941 1114.4306 -598.80863 0 9400 -598.81232 -598.81232 315.77787 84.199463 571.75538 291.37878 -598.81232 0 9500 -598.81308 -598.81308 -9.3160281 -23.213056 0.39621569 -5.1312439 -598.81308 0 9600 -598.8131 -598.8131 4.8615548 -0.10243713 0.73838108 13.94872 -598.8131 0 9700 -598.8131 -598.8131 -1.2954331 -1.616629 -0.60448032 -1.6651901 -598.8131 0 9800 -598.8131 -598.8131 -0.28686227 0.01016403 -0.40905439 -0.46169646 -598.8131 0 9900 -598.8131 -598.8131 0.0045535128 0.033319208 -0.042411571 0.022752901 -598.8131 0 10000 -598.8131 -598.8131 1.1557888e-06 -4.1868526e-06 1.7527668e-05 -9.8734487e-06 -598.8131 0 10100 -598.8131 -598.8131 2.250355e-08 -2.2202749e-08 7.0767118e-08 1.8946281e-08 -598.8131 0 10186 -598.8131 -598.8131 -4.4616648e-08 1.9922606e-08 -4.7059808e-09 -1.4906657e-07 -598.8131 0 Loop time of 1.73301 on 1 procs for 801 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.808627972 -598.813097316 -598.813097316 Force two-norm initial, final = 2.17033 2.57095e-10 Force max component initial, final = 1.88727 2.52435e-10 Final line search alpha, max atom move = 1 2.52435e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 74.73 Neigh | 0.23549 | 0.23549 | 0.23549 | 0.0 | 13.59 Comm | 0.054068 | 0.054068 | 0.054068 | 0.0 | 3.12 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1473 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10186 -598.7247 -598.7247 275.91816 -180.81453 288.64774 719.92128 -598.7247 0 10200 -598.72619 -598.72619 13.498643 79.610337 -67.113053 27.998646 -598.72619 0 10300 -598.72655 -598.72655 3.097879 4.2293889 3.3641512 1.7000969 -598.72655 0 10400 -598.72656 -598.72656 -0.20973152 -0.34531816 -0.30586952 0.021993114 -598.72656 0 10500 -598.72656 -598.72656 0.20853949 0.05004387 0.30602071 0.26955387 -598.72656 0 10600 -598.72656 -598.72656 0.0085957296 -0.023265159 0.052283219 -0.0032308706 -598.72656 0 10700 -598.72656 -598.72656 5.3496802e-05 5.6287411e-06 0.0001834564 -2.8594734e-05 -598.72656 0 10743 -598.72656 -598.72656 2.9854512e-06 1.6558333e-05 1.1889381e-05 -1.9491361e-05 -598.72656 0 Loop time of 1.63517 on 1 procs for 557 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.724696727 -598.72656019 -598.72656019 Force two-norm initial, final = 1.38582 7.43188e-08 Force max component initial, final = 1.21937 3.3013e-08 Final line search alpha, max atom move = 1 3.3013e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 67.07 Neigh | 0.29761 | 0.29761 | 0.29761 | 0.0 | 18.20 Comm | 0.059932 | 0.059932 | 0.059932 | 0.0 | 3.67 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.04 Other | | 0.1802 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10743 -598.69204 -598.69204 95.916394 -94.951024 106.12542 276.57479 -598.69204 0 10800 -598.69231 -598.69231 6.8960631 -2.709409 9.1053812 14.292217 -598.69231 0 10900 -598.69233 -598.69233 -0.4344964 -0.83667153 -1.4025385 0.93572083 -598.69233 0 11000 -598.69233 -598.69233 0.40984117 2.0848039 -0.98025669 0.12497628 -598.69233 0 11100 -598.69233 -598.69233 0.74798922 2.7018637 -0.5682629 0.11036683 -598.69233 0 11199 -598.69233 -598.69233 -0.025398515 -0.026988616 -0.029698785 -0.019508145 -598.69233 0 Loop time of 1.34764 on 1 procs for 456 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.692036125 -598.692326908 -598.692326908 Force two-norm initial, final = 0.541726 7.84127e-05 Force max component initial, final = 0.468496 5.0309e-05 Final line search alpha, max atom move = 1 5.0309e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 80.19 Neigh | 0.10261 | 0.10261 | 0.10261 | 0.0 | 7.61 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 3.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.04 Other | | 0.1231 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11199 -598.71164 -598.71164 -56.506508 38.034285 -57.627955 -149.92586 -598.71164 0 11200 -598.71164 -598.71164 24.782337 52.8213 17.223251 4.3024599 -598.71164 0 11300 -598.71172 -598.71172 -1.6930271 -1.6798192 -0.39231101 -3.006951 -598.71172 0 11400 -598.71172 -598.71172 0.35843797 0.54438776 0.041053028 0.48987313 -598.71172 0 11500 -598.71172 -598.71172 0.55888794 0.099477847 1.0924222 0.48476371 -598.71172 0 11600 -598.71172 -598.71172 0.15749851 0.13214626 0.042158419 0.29819085 -598.71172 0 11700 -598.71172 -598.71172 0.059775833 0.085756714 0.062626991 0.030943795 -598.71172 0 11800 -598.71172 -598.71172 0.057465101 0.022155886 0.078827532 0.071411886 -598.71172 0 11900 -598.71172 -598.71172 0.051384718 0.029243528 0.036448119 0.088462507 -598.71172 0 12000 -598.71172 -598.71172 0.00074648526 0.0010526256 0.00097750457 0.00020932556 -598.71172 0 12100 -598.71172 -598.71172 0.00013971509 7.0136531e-05 0.00010466073 0.000244348 -598.71172 0 12195 -598.71172 -598.71172 -2.9312396e-06 8.6756426e-06 -6.6216523e-06 -1.0847709e-05 -598.71172 0 Loop time of 2.23049 on 1 procs for 996 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.711638107 -598.711719177 -598.711719177 Force two-norm initial, final = 0.287011 2.61901e-08 Force max component initial, final = 0.253972 1.83759e-08 Final line search alpha, max atom move = 1 1.83759e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.868 | 1.868 | 1.868 | 0.0 | 83.75 Neigh | 0.1041 | 0.1041 | 0.1041 | 0.0 | 4.67 Comm | 0.05794 | 0.05794 | 0.05794 | 0.0 | 2.60 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.05 Other | | 0.1991 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12195 -598.78257 -598.78257 -213.88579 148.10616 -222.74861 -567.01493 -598.78257 0 12200 -598.78329 -598.78329 145.49195 527.41 191.79098 -282.72512 -598.78329 0 12300 -598.78377 -598.78377 9.3597813 8.0256021 14.729237 5.3245049 -598.78377 0 12400 -598.78378 -598.78378 0.12424861 0.16982759 0.21717948 -0.014261225 -598.78378 0 12500 -598.78378 -598.78378 1.0667021 1.2802362 0.62880076 1.2910693 -598.78378 0 12600 -598.78378 -598.78378 0.018843817 -0.033374409 0.029876859 0.060028999 -598.78378 0 12700 -598.78378 -598.78378 0.016186217 0.036788548 -0.023157433 0.034927536 -598.78378 0 12800 -598.78378 -598.78378 0.0010241765 -0.0011182995 0.002872275 0.0013185539 -598.78378 0 12900 -598.78378 -598.78378 -1.0886547e-05 -2.0331964e-05 1.630169e-05 -2.8629368e-05 -598.78378 0 12981 -598.78378 -598.78378 1.486752e-08 -1.6038124e-06 1.2477379e-06 4.0067698e-07 -598.78378 0 Loop time of 1.44629 on 1 procs for 786 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.782566476 -598.78378148 -598.78378148 Force two-norm initial, final = 1.09077 4.58064e-09 Force max component initial, final = 0.960494 2.71647e-09 Final line search alpha, max atom move = 1 2.71647e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 78.96 Neigh | 0.13541 | 0.13541 | 0.13541 | 0.0 | 9.36 Comm | 0.048672 | 0.048672 | 0.048672 | 0.0 | 3.37 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.006681 | 0.006681 | 0.006681 | 0.0 | 0.46 Other | | 0.1133 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12981 -598.90295 -598.90295 -347.47246 287.7158 -385.08705 -945.04614 -598.90295 0 13000 -598.90594 -598.90594 -177.44066 38.042841 -257.50272 -312.8621 -598.90594 0 13100 -598.90637 -598.90637 0.86062273 2.1696445 1.0135248 -0.60130115 -598.90637 0 13200 -598.90638 -598.90638 -2.0575912 -5.8965762 0.036075935 -0.31227338 -598.90638 0 13300 -598.90638 -598.90638 -0.0062481631 0.14954786 -0.01220098 -0.15609137 -598.90638 0 13400 -598.90638 -598.90638 -0.0037032344 -0.003480501 -0.0029684819 -0.0046607204 -598.90638 0 13500 -598.90638 -598.90638 -7.8264372e-06 1.1645238e-05 5.3573397e-05 -8.8697946e-05 -598.90638 0 13600 -598.90638 -598.90638 1.4973095e-07 1.4636502e-07 2.1220686e-07 9.062098e-08 -598.90638 0 13649 -598.90638 -598.90638 -4.20358e-08 -2.6412218e-08 -7.0399594e-08 -2.9295587e-08 -598.90638 0 Loop time of 1.94792 on 1 procs for 668 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.90295359 -598.906378984 -598.906378984 Force two-norm initial, final = 1.84376 1.37257e-10 Force max component initial, final = 1.60072 1.1923e-10 Final line search alpha, max atom move = 1 1.1923e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 74.72 Neigh | 0.25674 | 0.25674 | 0.25674 | 0.0 | 13.18 Comm | 0.048824 | 0.048824 | 0.048824 | 0.0 | 2.51 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.04 Other | | 0.186 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 119 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13649 -599.06612 -599.06612 -479.61847 372.7778 -544.19293 -1267.4403 -599.06612 0 13700 -599.07201 -599.07201 -32.564428 -58.756083 -56.405953 17.468752 -599.07201 0 13800 -599.07237 -599.07237 -5.6321491 -1.804309 -3.7979568 -11.294182 -599.07237 0 13900 -599.07239 -599.07239 0.30698652 0.41368899 0.29384707 0.2134235 -599.07239 0 14000 -599.07239 -599.07239 -0.17637317 -0.15158704 -0.19824493 -0.17928754 -599.07239 0 14100 -599.07239 -599.07239 0.061436794 0.043719018 0.10561657 0.034974794 -599.07239 0 14200 -599.07239 -599.07239 0.011412559 0.01460976 0.010359482 0.0092684351 -599.07239 0 14300 -599.07239 -599.07239 0.033289265 0.020337708 -0.0053610123 0.084891099 -599.07239 0 14400 -599.07239 -599.07239 0.0088130144 -0.015711811 0.013620511 0.028530343 -599.07239 0 14500 -599.07239 -599.07239 -1.0942038e-05 0.00013295215 -6.8096125e-06 -0.00015896865 -599.07239 0 14600 -599.07239 -599.07239 -1.6412452e-07 -2.1935799e-07 -1.2176203e-07 -1.5125354e-07 -599.07239 0 14608 -599.07239 -599.07239 3.0306292e-10 -4.6856697e-09 1.7951351e-09 3.7997233e-09 -599.07239 0 Loop time of 2.38119 on 1 procs for 959 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.066124899 -599.072394095 -599.072394095 Force two-norm initial, final = 2.48401 4.02614e-11 Force max component initial, final = 2.1465 9.31504e-12 Final line search alpha, max atom move = 1 9.31504e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.774 | 1.774 | 1.774 | 0.0 | 74.50 Neigh | 0.27358 | 0.27358 | 0.27358 | 0.0 | 11.49 Comm | 0.070885 | 0.070885 | 0.070885 | 0.0 | 2.98 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.05 Other | | 0.2612 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14608 -599.26023 -599.26023 -560.9695 495.59133 -697.1055 -1481.3943 -599.26023 0 14700 -599.26873 -599.26873 -12.95943 38.581107 -51.377285 -26.082111 -599.26873 0 14800 -599.26898 -599.26898 -7.5503391 -5.0729635 -4.453181 -13.124873 -599.26898 0 14900 -599.26899 -599.26899 -1.1768583 -1.4923445 -1.2808761 -0.75735445 -599.26899 0 15000 -599.26899 -599.26899 -0.07019308 -0.20696925 0.032060432 -0.035670422 -599.26899 0 15100 -599.26899 -599.26899 -0.023206828 -0.13584651 0.11408898 -0.047862954 -599.26899 0 15200 -599.26899 -599.26899 -0.0010328393 -0.00078422781 -7.6215697e-05 -0.0022380743 -599.26899 0 15246 -599.26899 -599.26899 -0.00019556913 -0.0011128273 0.00011691096 0.00040920894 -599.26899 0 Loop time of 1.61229 on 1 procs for 638 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.26023285 -599.268986571 -599.268986571 Force two-norm initial, final = 2.97071 2.52296e-06 Force max component initial, final = 2.50838 1.88366e-06 Final line search alpha, max atom move = 1 1.88366e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 72.42 Neigh | 0.2449 | 0.2449 | 0.2449 | 0.0 | 15.19 Comm | 0.048488 | 0.048488 | 0.048488 | 0.0 | 3.01 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.1504 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15246 -599.46474 -599.46474 -602.57598 615.95449 -838.04073 -1585.6417 -599.46474 0 15300 -599.47396 -599.47396 26.599296 369.79059 -209.51715 -80.475551 -599.47396 0 15400 -599.47444 -599.47444 -5.7399717 -3.1292019 -14.560628 0.46991442 -599.47444 0 15500 -599.47445 -599.47445 -0.40304771 -3.5544244 0.36598122 1.9793001 -599.47445 0 15600 -599.47445 -599.47445 2.2035417 2.7316523 3.7122614 0.16671132 -599.47445 0 15700 -599.47445 -599.47445 0.11344643 0.15244386 0.071019037 0.1168764 -599.47445 0 15800 -599.47445 -599.47445 -0.98772959 -1.0322019 -1.8019011 -0.12908575 -599.47445 0 15900 -599.47445 -599.47445 -0.12833875 -0.29284624 0.21455289 -0.30672289 -599.47445 0 16000 -599.47445 -599.47445 0.0012513496 0.0041319175 0.0092728371 -0.0096507057 -599.47445 0 16100 -599.47445 -599.47445 0.0018875054 -0.0013751085 0.0013876787 0.005649946 -599.47445 0 16200 -599.47445 -599.47445 3.2207565e-05 3.8836327e-05 2.6176239e-05 3.1610128e-05 -599.47445 0 16300 -599.47445 -599.47445 1.1808689e-07 2.253195e-07 1.6087968e-07 -3.1938527e-08 -599.47445 0 16318 -599.47445 -599.47445 -8.34013e-08 -1.2626951e-08 -7.0973232e-08 -1.6660372e-07 -599.47445 0 Loop time of 2.4517 on 1 procs for 1072 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.464740102 -599.474454643 -599.474454643 Force two-norm initial, final = 3.28309 5.44736e-10 Force max component initial, final = 2.68432 2.82058e-10 Final line search alpha, max atom move = 1 2.82058e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 71.93 Neigh | 0.36992 | 0.36992 | 0.36992 | 0.0 | 15.09 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 4.74 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.05 Other | | 0.2005 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 233 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16318 -599.64535 -599.64535 -507.25777 756.44828 -952.35733 -1325.8643 -599.64535 0 16400 -599.65257 -599.65257 -22.516876 -41.736814 -16.094465 -9.7193494 -599.65257 0 16500 -599.6527 -599.6527 -1.4961836 1.4820728 -1.1558831 -4.8147404 -599.6527 0 16600 -599.6527 -599.6527 -2.3757608 -6.3600296 -1.6132248 0.84597208 -599.6527 0 16700 -599.6527 -599.6527 -0.0070377223 0.030981856 -0.015632944 -0.036462079 -599.6527 0 16800 -599.6527 -599.6527 -0.0016286382 0.0096549072 0.0021778335 -0.016718655 -599.6527 0 16862 -599.6527 -599.6527 -0.066209614 -0.12597061 -0.098914597 0.026256363 -599.6527 0 Loop time of 1.28558 on 1 procs for 544 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.645350325 -599.652703104 -599.652703104 Force two-norm initial, final = 3.10346 0.000280019 Force max component initial, final = 2.24403 0.000213117 Final line search alpha, max atom move = 1 0.000213117 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96041 | 0.96041 | 0.96041 | 0.0 | 74.71 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 12.88 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 4.02 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.05 Other | | 0.1071 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16862 -599.75147 -599.75147 -287.43006 909.2098 -1010.4295 -761.07047 -599.75147 0 16900 -599.75401 -599.75401 -19.229735 -32.299362 -84.700456 59.310612 -599.75401 0 17000 -599.75418 -599.75418 9.0989557 8.9540826 10.175584 8.1672002 -599.75418 0 17100 -599.75419 -599.75419 -0.1077482 -0.43308837 -0.33413124 0.443975 -599.75419 0 17200 -599.75419 -599.75419 0.15551463 -0.10362733 0.64210447 -0.071933234 -599.75419 0 17300 -599.75419 -599.75419 0.0074547948 0.05141527 0.020850522 -0.049901408 -599.75419 0 17400 -599.75419 -599.75419 0.044535596 0.047588569 0.036499244 0.049518976 -599.75419 0 17500 -599.75419 -599.75419 0.00011948589 -0.00053884772 0.00078892817 0.00010837721 -599.75419 0 17518 -599.75419 -599.75419 4.2053673e-06 -5.398837e-06 1.5465822e-05 2.5491173e-06 -599.75419 0 Loop time of 1.29059 on 1 procs for 656 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.751466002 -599.754194229 -599.754194229 Force two-norm initial, final = 2.65875 1.18132e-07 Force max component initial, final = 1.70984 2.66615e-08 Final line search alpha, max atom move = 1 2.66615e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 77.98 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 9.73 Comm | 0.03884 | 0.03884 | 0.03884 | 0.0 | 3.01 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.1189 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17518 -599.7252 -599.7252 83.785706 1020.3278 -993.04447 224.07378 -599.7252 0 17600 -599.72586 -599.72586 3.3208241 5.1535044 -1.6131328 6.4221006 -599.72586 0 17700 -599.72586 -599.72586 0.066458073 0.12375091 -0.20119905 0.27682235 -599.72586 0 17800 -599.72586 -599.72586 -0.47808902 -0.24729208 -0.52840651 -0.65856846 -599.72586 0 17900 -599.72586 -599.72586 0.018639853 0.016553261 0.02298437 0.016381927 -599.72586 0 17925 -599.72586 -599.72586 -0.020289572 0.024459853 -0.07440938 -0.010919188 -599.72586 0 Loop time of 0.814169 on 1 procs for 407 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.725204559 -599.725859348 -599.725859348 Force two-norm initial, final = 2.44088 0.000135155 Force max component initial, final = 1.72641 0.00012594 Final line search alpha, max atom move = 1 0.00012594 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60136 | 0.60136 | 0.60136 | 0.0 | 73.86 Neigh | 0.10483 | 0.10483 | 0.10483 | 0.0 | 12.88 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 4.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.05 Other | | 0.07062 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17925 -599.52511 -599.52511 578.06041 1058.0584 -884.22482 1560.3477 -599.52511 0 18000 -599.53417 -599.53417 -22.167281 -18.293218 -37.333206 -10.875419 -599.53417 0 18100 -599.53436 -599.53436 12.219839 55.46223 -9.0363031 -9.7664111 -599.53436 0 18200 -599.53436 -599.53436 -0.35340269 -0.33298454 -0.5167489 -0.21047462 -599.53436 0 18300 -599.53436 -599.53436 0.042778296 0.049272638 0.026837491 0.052224759 -599.53436 0 18400 -599.53436 -599.53436 0.01793126 0.012082498 0.041819653 -0.00010837245 -599.53436 0 18412 -599.53436 -599.53436 0.0045826277 0.021632813 0.0079173995 -0.015802329 -599.53436 0 Loop time of 1.17331 on 1 procs for 487 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.52511003 -599.534363347 -599.534363347 Force two-norm initial, final = 3.59444 4.73516e-05 Force max component initial, final = 2.64021 3.66042e-05 Final line search alpha, max atom move = 1 3.66042e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8958 | 0.8958 | 0.8958 | 0.0 | 76.35 Neigh | 0.14346 | 0.14346 | 0.14346 | 0.0 | 12.23 Comm | 0.048743 | 0.048743 | 0.048743 | 0.0 | 4.15 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.08469 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18412 -599.15685 -599.15685 1093.4134 994.08755 -698.84 2984.9925 -599.15685 0 18500 -599.18709 -599.18709 -11.386338 -17.108677 -6.3651732 -10.685164 -599.18709 0 18600 -599.18754 -599.18754 -0.097216155 1.3834458 -34.075531 32.400437 -599.18754 0 18700 -599.18755 -599.18755 -0.11365613 0.25881919 -0.62546294 0.025675363 -599.18755 0 18800 -599.18755 -599.18755 0.085037473 0.11259396 0.098673884 0.043844578 -599.18755 0 18900 -599.18755 -599.18755 0.016648273 0.025962486 0.0080579799 0.015924353 -599.18755 0 19000 -599.18755 -599.18755 2.7727394e-06 1.5879797e-05 -5.8808465e-06 -1.6807325e-06 -599.18755 0 19100 -599.18755 -599.18755 -1.04112e-07 3.7459062e-07 1.9465222e-07 -8.8157883e-07 -599.18755 0 19165 -599.18755 -599.18755 1.505841e-08 -2.2520947e-08 4.9274096e-08 1.8422082e-08 -599.18755 0 Loop time of 2.12861 on 1 procs for 753 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.156846299 -599.187548157 -599.187548157 Force two-norm initial, final = 5.61925 1.3579e-10 Force max component initial, final = 5.05178 8.34373e-11 Final line search alpha, max atom move = 1 8.34373e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 71.85 Neigh | 0.3986 | 0.3986 | 0.3986 | 0.0 | 18.73 Comm | 0.079221 | 0.079221 | 0.079221 | 0.0 | 3.72 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.04 Other | | 0.1205 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19165 -598.67539 -598.67539 1505.2421 807.54235 -496.94328 4205.1273 -598.67539 0 19200 -598.72752 -598.72752 35.402297 -90.305728 146.24858 50.264038 -598.72752 0 19300 -598.7311 -598.7311 -11.192466 9.5150418 -39.444644 -3.6477943 -598.7311 0 19400 -598.73121 -598.73121 2.2536923 -0.30999734 -4.7701352 11.841209 -598.73121 0 19500 -598.73121 -598.73121 0.75323911 2.7026497 0.019654446 -0.46258684 -598.73121 0 19600 -598.73122 -598.73122 0.020994131 0.14910948 0.073220168 -0.15934726 -598.73122 0 19700 -598.73122 -598.73122 -0.078967158 0.11081508 -0.076660205 -0.27105635 -598.73122 0 19800 -598.73122 -598.73122 -0.0015489573 0.0010723165 -0.0013802768 -0.0043389115 -598.73122 0 19900 -598.73122 -598.73122 5.392247e-06 5.0423936e-06 5.0087796e-06 6.1255679e-06 -598.73122 0 19983 -598.73122 -598.73122 1.1888446e-08 1.1729817e-08 8.9242145e-09 1.5011306e-08 -598.73122 0 Loop time of 2.13174 on 1 procs for 818 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.675392482 -598.731216188 -598.731216188 Force two-norm initial, final = 7.53088 7.80441e-11 Force max component initial, final = 7.11934 2.5411e-11 Final line search alpha, max atom move = 1 2.5411e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 69.18 Neigh | 0.37183 | 0.37183 | 0.37183 | 0.0 | 17.44 Comm | 0.091254 | 0.091254 | 0.091254 | 0.0 | 4.28 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.1927 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52220 ave 52220 max 52220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52220 Ave neighs/atom = 450.172 Neighbor list builds = 258 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19983 -598.15191 -598.15191 1691.1017 558.23084 -325.19751 4840.2716 -598.15191 0 20000 -598.21332 -598.21332 210.00057 180.77451 438.92381 10.303391 -598.21332 0 20100 -598.22337 -598.22337 -51.064856 -39.236801 -10.326787 -103.63098 -598.22337 0 20200 -598.22358 -598.22358 -2.9957921 -7.9221976 12.288379 -13.353558 -598.22358 0 20300 -598.22359 -598.22359 -0.13849132 -0.14398123 -0.079257104 -0.19223561 -598.22359 0 20400 -598.22359 -598.22359 -0.30252071 -0.22987003 -0.20688671 -0.4708054 -598.22359 0 20500 -598.22359 -598.22359 -0.23055627 -0.040462433 -0.46695724 -0.18424914 -598.22359 0 20600 -598.22359 -598.22359 0.078090635 0.11666646 0.093541456 0.02406399 -598.22359 0 20671 -598.22359 -598.22359 -0.069034467 -0.10428299 -0.058366658 -0.044453751 -598.22359 0 Loop time of 2.08254 on 1 procs for 688 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.151914082 -598.223590039 -598.223590039 Force two-norm initial, final = 8.54185 0.000219317 Force max component initial, final = 8.19884 0.000176767 Final line search alpha, max atom move = 1 0.000176767 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4627 | 1.4627 | 1.4627 | 0.0 | 70.24 Neigh | 0.35489 | 0.35489 | 0.35489 | 0.0 | 17.04 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 5.30 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.1535 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 Neighbor list builds = 201 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20671 -597.63841 -597.63841 1744.9256 345.12352 -190.55717 5080.2105 -597.63841 0 20700 -597.70817 -597.70817 137.96658 31.108623 228.87294 153.91818 -597.70817 0 20800 -597.71408 -597.71408 -22.197255 -51.254308 0.32142732 -15.658885 -597.71408 0 20900 -597.71421 -597.71421 5.4734773 11.992468 -1.9299852 6.3579491 -597.71421 0 21000 -597.71422 -597.71422 5.1367701 -0.70836605 5.2588705 10.859806 -597.71422 0 21100 -597.71422 -597.71422 0.22390959 0.10955258 0.060256425 0.50191976 -597.71422 0 21200 -597.71422 -597.71422 0.54897048 0.81316683 0.64698992 0.18675468 -597.71422 0 21300 -597.71422 -597.71422 0.62935877 0.84553635 0.80044787 0.2420921 -597.71422 0 21400 -597.71422 -597.71422 0.10384697 0.11352656 0.09818382 0.099830528 -597.71422 0 21500 -597.71422 -597.71422 0.077032602 0.33634249 -0.12122907 0.015984394 -597.71422 0 21600 -597.71422 -597.71422 0.0041635628 0.0034589702 0.0039147904 0.0051169278 -597.71422 0 21618 -597.71422 -597.71422 -9.3487708e-05 -0.00070284693 0.00018768237 0.00023470144 -597.71422 0 Loop time of 2.75484 on 1 procs for 947 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.638414561 -597.714218169 -597.714218169 Force two-norm initial, final = 8.90963 3.59041e-06 Force max component initial, final = 8.61046 1.19216e-06 Final line search alpha, max atom move = 1 1.19216e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9651 | 1.9651 | 1.9651 | 0.0 | 71.33 Neigh | 0.39978 | 0.39978 | 0.39978 | 0.0 | 14.51 Comm | 0.095053 | 0.095053 | 0.095053 | 0.0 | 3.45 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.04 Other | | 0.2935 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 211 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21618 -597.16399 -597.16399 1631.7188 99.688675 -107.19501 4902.6627 -597.16399 0 21700 -597.23324 -597.23324 -392.55854 -137.17781 -744.10754 -296.39029 -597.23324 0 21800 -597.23383 -597.23383 3.2401907 -16.91232 -0.93257934 27.565471 -597.23383 0 21900 -597.23387 -597.23387 -3.4801004 -0.82703393 -8.5143388 -1.0989286 -597.23387 0 22000 -597.23387 -597.23387 -0.73462924 -1.5298439 -1.2372681 0.56322429 -597.23387 0 22100 -597.23387 -597.23387 -0.13406034 0.0077035355 0.22877343 -0.63865798 -597.23387 0 22200 -597.23387 -597.23387 -0.14357942 -0.33896886 0.065148162 -0.15691757 -597.23387 0 22300 -597.23387 -597.23387 0.16782771 0.21270303 0.045965055 0.24481504 -597.23387 0 22400 -597.23387 -597.23387 -0.1414598 -0.26320631 -0.10958614 -0.051586967 -597.23387 0 22490 -597.23387 -597.23387 0.005310009 0.026858739 -0.050064645 0.039135933 -597.23387 0 Loop time of 2.08638 on 1 procs for 872 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.163991705 -597.233874561 -597.233874561 Force two-norm initial, final = 8.57726 0.000125402 Force max component initial, final = 8.31487 8.49576e-05 Final line search alpha, max atom move = 1 8.49576e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6487 | 1.6487 | 1.6487 | 0.0 | 79.02 Neigh | 0.23342 | 0.23342 | 0.23342 | 0.0 | 11.19 Comm | 0.057378 | 0.057378 | 0.057378 | 0.0 | 2.75 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.04 Other | | 0.1458 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 208 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22490 -596.73981 -596.73981 1495.5569 -18.086212 -53.201996 4557.9588 -596.73981 0 22500 -596.78817 -596.78817 -471.09914 -164.62775 -734.58938 -514.08028 -596.78817 0 22600 -596.79925 -596.79925 -231.10506 -2.1577057 -151.35073 -539.80674 -596.79925 0 22700 -596.79954 -596.79954 3.049189 5.6935921 1.3515165 2.1024584 -596.79954 0 22800 -596.79955 -596.79955 -6.0967217 -0.19818256 -12.160791 -5.9311921 -596.79955 0 22900 -596.79956 -596.79956 1.3126428 1.5237151 -0.2324771 2.6466904 -596.79956 0 23000 -596.79956 -596.79956 0.039376452 0.031909969 0.10519968 -0.018980293 -596.79956 0 23100 -596.79956 -596.79956 0.073652272 -0.065130857 0.099311249 0.18677642 -596.79956 0 23200 -596.79956 -596.79956 0.0049758238 -0.011355488 0.015685467 0.010597493 -596.79956 0 23300 -596.79956 -596.79956 -5.6932362e-06 -0.00010388438 6.3230402e-06 8.0481635e-05 -596.79956 0 23400 -596.79956 -596.79956 -1.4349654e-08 -1.2131039e-07 1.0682287e-07 -2.8561433e-08 -596.79956 0 23438 -596.79956 -596.79956 -1.1509831e-07 -1.5736142e-07 -9.9086058e-08 -8.8847456e-08 -596.79956 0 Loop time of 1.96812 on 1 procs for 948 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.739810961 -596.799556415 -596.799556415 Force two-norm initial, final = 7.96748 3.59451e-10 Force max component initial, final = 7.73512 2.67239e-10 Final line search alpha, max atom move = 1 2.67239e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 73.45 Neigh | 0.30693 | 0.30693 | 0.30693 | 0.0 | 15.60 Comm | 0.06042 | 0.06042 | 0.06042 | 0.0 | 3.07 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.05 Other | | 0.1539 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23438 -596.37062 -596.37062 1330.9015 -98.593964 -21.665082 4112.9635 -596.37062 0 23500 -596.4168 -596.4168 34.330641 59.423737 15.156554 28.411633 -596.4168 0 23600 -596.41859 -596.41859 -23.77902 5.1713193 9.9491296 -86.457508 -596.41859 0 23700 -596.41863 -596.41863 -17.455998 -20.50383 -9.0128511 -22.851314 -596.41863 0 23800 -596.41864 -596.41864 -1.1607932 -1.1455815 -0.435065 -1.9017332 -596.41864 0 23900 -596.41864 -596.41864 0.094066542 0.17505764 0.13725014 -0.030108149 -596.41864 0 23974 -596.41864 -596.41864 0.064979143 0.025928048 0.068367338 0.10064204 -596.41864 0 Loop time of 1.63093 on 1 procs for 536 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.370617229 -596.418641216 -596.418641216 Force two-norm initial, final = 7.18605 0.000296855 Force max component initial, final = 6.98418 0.000170897 Final line search alpha, max atom move = 1 0.000170897 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1035 | 1.1035 | 1.1035 | 0.0 | 67.66 Neigh | 0.30723 | 0.30723 | 0.30723 | 0.0 | 18.84 Comm | 0.069809 | 0.069809 | 0.069809 | 0.0 | 4.28 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.03 Other | | 0.1497 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 447.517 Neighbor list builds = 228 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23974 -596.05592 -596.05592 1140.1484 -139.71 -4.0558395 3564.2109 -596.05592 0 24000 -596.08917 -596.08917 -275.57657 -152.65029 -557.76537 -116.31404 -596.08917 0 24100 -596.09218 -596.09218 59.081514 45.812378 56.131703 75.300459 -596.09218 0 24200 -596.09237 -596.09237 4.5617045 6.1325312 0.071762331 7.4808201 -596.09237 0 24300 -596.09238 -596.09238 0.25140847 0.71739797 0.22520683 -0.18837939 -596.09238 0 24400 -596.09238 -596.09238 -0.067295456 -0.0136917 -0.14689146 -0.041303206 -596.09238 0 24488 -596.09238 -596.09238 -0.0070635293 -0.0050506056 -0.0046018333 -0.011538149 -596.09238 0 Loop time of 2.02757 on 1 procs for 514 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.055916159 -596.092376679 -596.092376679 Force two-norm initial, final = 6.22997 2.53344e-05 Force max component initial, final = 6.05576 1.96038e-05 Final line search alpha, max atom move = 1 1.96038e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 67.45 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 20.43 Comm | 0.072076 | 0.072076 | 0.072076 | 0.0 | 3.55 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.03 Other | | 0.1729 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24488 -595.79245 -595.79245 947.34196 -170.97877 4.9653567 3008.0393 -595.79245 0 24500 -595.81365 -595.81365 57.531115 67.261641 84.624004 20.7077 -595.81365 0 24600 -595.81864 -595.81864 -26.357163 -74.478945 -11.522866 6.9303209 -595.81864 0 24700 -595.81877 -595.81877 2.5916474 6.3866103 4.3822658 -2.993934 -595.81877 0 24800 -595.81877 -595.81877 1.7441677 4.7356979 0.30693478 0.18987038 -595.81877 0 24900 -595.81877 -595.81877 -0.10425148 0.35785975 -0.23030559 -0.44030859 -595.81877 0 25000 -595.81877 -595.81877 -0.6018467 -0.32689026 -0.65437874 -0.82427109 -595.81877 0 25100 -595.81877 -595.81877 -0.19571032 -0.1682966 -0.28787507 -0.13095929 -595.81877 0 25200 -595.81877 -595.81877 -0.088001334 -0.11991876 0.12659406 -0.2706793 -595.81877 0 25300 -595.81877 -595.81877 -0.25791178 -0.2674892 -0.39138499 -0.11486115 -595.81877 0 25400 -595.81877 -595.81877 -0.017606183 0.017299074 -0.01879679 -0.051320832 -595.81877 0 25465 -595.81877 -595.81877 -0.00053551667 -0.001913461 -0.0019851909 0.0022921019 -595.81877 0 Loop time of 2.67452 on 1 procs for 977 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.792450657 -595.81877168 -595.81877168 Force two-norm initial, final = 5.26204 8.99228e-06 Force max component initial, final = 5.11336 3.89634e-06 Final line search alpha, max atom move = 1 3.89634e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0063 | 2.0063 | 2.0063 | 0.0 | 75.02 Neigh | 0.29393 | 0.29393 | 0.29393 | 0.0 | 10.99 Comm | 0.12289 | 0.12289 | 0.12289 | 0.0 | 4.59 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.05 Other | | 0.2499 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 Neighbor list builds = 196 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25465 -595.57719 -595.57719 760.08675 -190.72534 6.357401 2464.6282 -595.57719 0 25500 -595.59416 -595.59416 -24.990082 -143.69158 -8.5907871 77.312123 -595.59416 0 25600 -595.59513 -595.59513 -2.9237367 -3.811182 -4.0119693 -0.94805886 -595.59513 0 25700 -595.59514 -595.59514 -1.9210838 2.0423491 -2.0742107 -5.7313899 -595.59514 0 25800 -595.59514 -595.59514 -1.1933505 -1.628693 -1.0452784 -0.90607989 -595.59514 0 25900 -595.59514 -595.59514 -0.23115516 0.081458992 -0.86174802 0.086823553 -595.59514 0 26000 -595.59514 -595.59514 -0.011549587 0.0011767851 -0.032832921 -0.0029926243 -595.59514 0 26100 -595.59514 -595.59514 -0.014860977 -0.046101978 0.013031454 -0.011512408 -595.59514 0 26200 -595.59514 -595.59514 -0.0009189703 -0.0060226386 -0.0082527479 0.011518476 -595.59514 0 26263 -595.59514 -595.59514 1.8609969e-06 -1.9660597e-06 5.9684654e-06 1.5805851e-06 -595.59514 0 Loop time of 1.97361 on 1 procs for 798 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.577194364 -595.595143462 -595.595143462 Force two-norm initial, final = 4.31704 5.42693e-08 Force max component initial, final = 4.19143 1.51406e-08 Final line search alpha, max atom move = 1 1.51406e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 70.94 Neigh | 0.27575 | 0.27575 | 0.27575 | 0.0 | 13.97 Comm | 0.083225 | 0.083225 | 0.083225 | 0.0 | 4.22 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.05 Other | | 0.2135 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51896 ave 51896 max 51896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51896 Ave neighs/atom = 447.379 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26263 -595.40778 -595.40778 587.66255 -176.58352 -4.5267466 1944.0979 -595.40778 0 26300 -595.41837 -595.41837 -0.70452781 58.010081 -158.46562 98.341951 -595.41837 0 26400 -595.41908 -595.41908 -5.6073402 -9.5166933 3.1961234 -10.501451 -595.41908 0 26500 -595.41909 -595.41909 3.8645845 6.2525318 1.7517897 3.5894321 -595.41909 0 26600 -595.4191 -595.4191 0.045471209 -0.7894266 0.38765852 0.5381817 -595.4191 0 26700 -595.4191 -595.4191 -0.11022502 -0.1722099 -0.0034390779 -0.15502608 -595.4191 0 26800 -595.4191 -595.4191 -0.00089206535 0.037563469 0.03381864 -0.074058305 -595.4191 0 26866 -595.4191 -595.4191 -0.00045329381 -0.0023281323 -0.00043659608 0.0014048469 -595.4191 0 Loop time of 1.30844 on 1 procs for 603 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.407784053 -595.419095579 -595.419095579 Force two-norm initial, final = 3.40873 1.74702e-05 Force max component initial, final = 3.3074 3.96199e-06 Final line search alpha, max atom move = 1 3.96199e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92107 | 0.92107 | 0.92107 | 0.0 | 70.39 Neigh | 0.20715 | 0.20715 | 0.20715 | 0.0 | 15.83 Comm | 0.050046 | 0.050046 | 0.050046 | 0.0 | 3.82 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1292 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51816 ave 51816 max 51816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51816 Ave neighs/atom = 446.69 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26866 -595.2813 -595.2813 453.82432 -111.0209 16.406407 1456.0875 -595.2813 0 26900 -595.28718 -595.28718 -0.2597716 -15.676413 -16.548155 31.445253 -595.28718 0 27000 -595.2877 -595.2877 14.087682 -0.25179884 28.99756 13.517287 -595.2877 0 27100 -595.28771 -595.28771 -0.73845202 -1.2528999 -0.96500089 0.0025447482 -595.28771 0 27200 -595.28771 -595.28771 -0.4997336 0.078402608 -2.0313168 0.45371336 -595.28771 0 27300 -595.28771 -595.28771 -0.10441313 -0.10536573 0.26598786 -0.47386153 -595.28771 0 27400 -595.28771 -595.28771 0.039178562 0.048643926 0.091337561 -0.022445801 -595.28771 0 27467 -595.28771 -595.28771 -0.01733932 -0.022176253 0.0071490233 -0.036990729 -595.28771 0 Loop time of 1.78112 on 1 procs for 601 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.281298122 -595.287711028 -595.287711028 Force two-norm initial, final = 2.5497 7.91133e-05 Force max component initial, final = 2.47788 6.29491e-05 Final line search alpha, max atom move = 1 6.29491e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 71.56 Neigh | 0.23592 | 0.23592 | 0.23592 | 0.0 | 13.25 Comm | 0.063055 | 0.063055 | 0.063055 | 0.0 | 3.54 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.04 Other | | 0.2067 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51800 ave 51800 max 51800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51800 Ave neighs/atom = 446.552 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27467 -595.1964 -595.1964 284.90769 -98.995162 3.6819627 950.03627 -595.1964 0 27500 -595.1991 -595.1991 -44.485807 -8.0819011 -36.02033 -89.355191 -595.1991 0 27600 -595.19925 -595.19925 -2.5631431 -5.3759279 -1.0958996 -1.2176018 -595.19925 0 27700 -595.19927 -595.19927 -2.7916245 -3.504698 -0.76258642 -4.1075889 -595.19927 0 27800 -595.19927 -595.19927 0.048447327 0.048672174 -0.17709838 0.27376819 -595.19927 0 27900 -595.19927 -595.19927 -0.035597915 -0.079680767 -0.04132306 0.014210081 -595.19927 0 28000 -595.19927 -595.19927 -0.017130836 -0.099989421 0.0094845363 0.039112376 -595.19927 0 28100 -595.19927 -595.19927 -0.0096833932 -0.016862892 -0.011853586 -0.00033370141 -595.19927 0 28200 -595.19927 -595.19927 0.0010533875 0.0036749353 -0.0025044486 0.0019896758 -595.19927 0 28300 -595.19927 -595.19927 3.9358006e-06 -3.4747337e-07 1.0634411e-05 1.5204644e-06 -595.19927 0 28377 -595.19927 -595.19927 4.0259507e-07 5.6145351e-07 1.3031257e-07 5.1601913e-07 -595.19927 0 Loop time of 1.76484 on 1 procs for 910 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.196399149 -595.199268227 -595.199268227 Force two-norm initial, final = 1.66936 1.33941e-09 Force max component initial, final = 1.61708 9.55816e-10 Final line search alpha, max atom move = 1 9.55816e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 78.38 Neigh | 0.14526 | 0.14526 | 0.14526 | 0.0 | 8.23 Comm | 0.061315 | 0.061315 | 0.061315 | 0.0 | 3.47 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.06 Other | | 0.1738 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51672 ave 51672 max 51672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51672 Ave neighs/atom = 445.448 Neighbor list builds = 133 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28377 -595.15158 -595.15158 157.26529 -46.001111 3.8523412 513.94463 -595.15158 0 28400 -595.15232 -595.15232 -24.559802 -57.606344 -2.1729533 -13.900108 -595.15232 0 28500 -595.1524 -595.1524 9.1953766 16.632098 -2.3258161 13.279847 -595.1524 0 28600 -595.1524 -595.1524 0.052268379 0.10171097 0.930805 -0.87571083 -595.1524 0 28700 -595.1524 -595.1524 0.1025466 -0.21165165 0.033800632 0.48549083 -595.1524 0 28800 -595.1524 -595.1524 0.0012543157 0.0057461483 -0.020913665 0.018930464 -595.1524 0 28816 -595.1524 -595.1524 0.034250372 0.020535234 0.064310738 0.017905144 -595.1524 0 Loop time of 1.06731 on 1 procs for 439 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.151576497 -595.152402148 -595.152402148 Force two-norm initial, final = 0.900812 0.000152564 Force max component initial, final = 0.874926 0.000109489 Final line search alpha, max atom move = 1 0.000109489 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71693 | 0.71693 | 0.71693 | 0.0 | 67.17 Neigh | 0.19073 | 0.19073 | 0.19073 | 0.0 | 17.87 Comm | 0.078285 | 0.078285 | 0.078285 | 0.0 | 7.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.08068 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51672 ave 51672 max 51672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51672 Ave neighs/atom = 445.448 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28816 -595.14608 -595.14608 32.250446 18.521997 2.1194771 76.109863 -595.14608 0 28900 -595.1461 -595.1461 -0.10361061 -1.0464947 0.83362861 -0.097965747 -595.1461 0 29000 -595.1461 -595.1461 0.012447598 0.026259511 0.039386273 -0.028302989 -595.1461 0 29079 -595.1461 -595.1461 -0.0028218978 -0.0097790812 -0.015163768 0.016477156 -595.1461 0 Loop time of 0.487858 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.146078763 -595.146095621 -595.146095621 Force two-norm initial, final = 0.136152 6.99007e-05 Force max component initial, final = 0.129578 2.80527e-05 Final line search alpha, max atom move = 1 2.80527e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38105 | 0.38105 | 0.38105 | 0.0 | 78.11 Neigh | 0.037689 | 0.037689 | 0.037689 | 0.0 | 7.73 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 3.68 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.07 Other | | 0.05077 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51672 ave 51672 max 51672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51672 Ave neighs/atom = 445.448 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29079 -595.17975 -595.17975 -134.56473 18.335061 -40.354958 -381.67429 -595.17975 0 29100 -595.18014 -595.18014 -57.2976 -2.4523017 -56.493115 -112.94738 -595.18014 0 29200 -595.1802 -595.1802 -0.98239318 -1.9206774 -2.7135723 1.6870701 -595.1802 0 29300 -595.1802 -595.1802 -0.41788295 -0.91353089 -0.34786701 0.0077490523 -595.1802 0 29400 -595.1802 -595.1802 0.071172686 0.34925913 -0.006098406 -0.12964267 -595.1802 0 29500 -595.1802 -595.1802 0.020173387 0.039267095 0.003594195 0.01765887 -595.1802 0 29571 -595.1802 -595.1802 -0.0017325293 -0.009244001 -0.0036289029 0.0076753159 -595.1802 0 Loop time of 1.28801 on 1 procs for 492 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.179749242 -595.180203944 -595.180203944 Force two-norm initial, final = 0.669688 2.14297e-05 Force max component initial, final = 0.649815 1.57371e-05 Final line search alpha, max atom move = 1 1.57371e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97544 | 0.97544 | 0.97544 | 0.0 | 75.73 Neigh | 0.12802 | 0.12802 | 0.12802 | 0.0 | 9.94 Comm | 0.050426 | 0.050426 | 0.050426 | 0.0 | 3.92 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.1334 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51672 ave 51672 max 51672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51672 Ave neighs/atom = 445.448 Neighbor list builds = 78 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29571 -595.25336 -595.25336 -228.1386 77.368912 2.7113517 -764.49606 -595.25336 0 29600 -595.25517 -595.25517 69.701496 184.57003 46.670139 -22.135682 -595.25517 0 29700 -595.25537 -595.25537 -3.5026487 0.75550109 -7.6324733 -3.6309739 -595.25537 0 29800 -595.25537 -595.25537 -1.2536645 -0.78727917 -2.9492985 -0.024415843 -595.25537 0 29900 -595.25537 -595.25537 0.47184437 0.20069778 0.65546312 0.5593722 -595.25537 0 30000 -595.25537 -595.25537 0.041329161 0.072149018 0.03799821 0.013840255 -595.25537 0 30088 -595.25537 -595.25537 0.0083757748 0.011233998 0.00054379993 0.013349527 -595.25537 0 Loop time of 1.32282 on 1 procs for 517 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.253361132 -595.255373915 -595.255373915 Force two-norm initial, final = 1.34332 2.97523e-05 Force max component initial, final = 1.3015 2.27265e-05 Final line search alpha, max atom move = 1 2.27265e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96992 | 0.96992 | 0.96992 | 0.0 | 73.32 Neigh | 0.16795 | 0.16795 | 0.16795 | 0.0 | 12.70 Comm | 0.04242 | 0.04242 | 0.04242 | 0.0 | 3.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1417 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51720 ave 51720 max 51720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51720 Ave neighs/atom = 445.862 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30088 -595.36834 -595.36834 -377.96907 89.239584 -15.11821 -1208.0286 -595.36834 0 30100 -595.37224 -595.37224 14.634734 148.3162 -76.815411 -27.596584 -595.37224 0 30200 -595.37322 -595.37322 -7.6104849 24.709552 -36.098787 -11.44222 -595.37322 0 30300 -595.37325 -595.37325 0.94063359 6.5824978 -3.2435636 -0.51703346 -595.37325 0 30400 -595.37325 -595.37325 -0.02252669 -0.89813307 -1.0933287 1.9238817 -595.37325 0 30500 -595.37325 -595.37325 0.5933297 0.88909629 1.0791355 -0.18824266 -595.37325 0 30600 -595.37325 -595.37325 -0.33939747 -0.18539117 -0.4531764 -0.37962483 -595.37325 0 30700 -595.37325 -595.37325 0.12687126 0.19875135 0.1031336 0.078728845 -595.37325 0 30800 -595.37325 -595.37325 0.024366617 0.022211947 0.018634835 0.03225307 -595.37325 0 30900 -595.37325 -595.37325 0.00010240012 -0.0049295397 0.003861354 0.0013753861 -595.37325 0 31000 -595.37325 -595.37325 2.2020902e-07 -1.4268189e-05 2.3776949e-06 1.2551121e-05 -595.37325 0 31100 -595.37325 -595.37325 2.0862942e-07 2.3021496e-07 2.6406729e-07 1.3160601e-07 -595.37325 0 31200 -595.37325 -595.37325 1.9967007e-08 4.1523921e-08 -3.7636568e-08 5.6013669e-08 -595.37325 0 31247 -595.37325 -595.37325 -4.5890165e-08 1.3227606e-08 7.1585926e-08 -2.2248403e-07 -595.37325 0 Loop time of 2.95442 on 1 procs for 1159 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.368340001 -595.373254889 -595.373254889 Force two-norm initial, final = 2.11492 4.01956e-10 Force max component initial, final = 2.05632 3.78712e-10 Final line search alpha, max atom move = 1 3.78712e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4004 | 2.4004 | 2.4004 | 0.0 | 81.25 Neigh | 0.20055 | 0.20055 | 0.20055 | 0.0 | 6.79 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 3.58 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.05 Other | | 0.246 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 446.828 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31247 -595.52608 -595.52608 -496.21209 125.84929 2.703874 -1617.1894 -595.52608 0 31300 -595.53448 -595.53448 -11.264767 -35.981511 110.2235 -108.0363 -595.53448 0 31400 -595.53502 -595.53502 -2.9537818 -35.651351 -2.2913869 29.081392 -595.53502 0 31500 -595.53507 -595.53507 1.1661352 1.8621625 -0.57032932 2.2065723 -595.53507 0 31600 -595.53507 -595.53507 3.6680332 -1.4750405 7.9992099 4.4799303 -595.53507 0 31700 -595.53507 -595.53507 0.0036640161 -0.034799156 -0.015239919 0.061031123 -595.53507 0 31800 -595.53507 -595.53507 0.1964137 -0.39075844 0.90441316 0.075586378 -595.53507 0 31900 -595.53507 -595.53507 -0.032682234 -0.15760379 0.030504622 0.029052467 -595.53507 0 32000 -595.53507 -595.53507 3.2018472e-05 1.1376231e-06 -0.00018434286 0.00027926065 -595.53507 0 32100 -595.53507 -595.53507 1.3629804e-07 4.7513617e-06 6.1419196e-07 -4.9566595e-06 -595.53507 0 32200 -595.53507 -595.53507 -8.9872151e-08 -2.3559698e-07 -1.2501018e-07 9.0990706e-08 -595.53507 0 32237 -595.53507 -595.53507 2.1338164e-08 1.1851795e-09 3.724546e-08 2.5583853e-08 -595.53507 0 Loop time of 2.28345 on 1 procs for 990 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.526076448 -595.53506983 -595.53506983 Force two-norm initial, final = 2.83197 8.26498e-11 Force max component initial, final = 2.75224 6.33713e-11 Final line search alpha, max atom move = 1 6.33713e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6022 | 1.6022 | 1.6022 | 0.0 | 70.17 Neigh | 0.40537 | 0.40537 | 0.40537 | 0.0 | 17.75 Comm | 0.096653 | 0.096653 | 0.096653 | 0.0 | 4.23 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.05 Other | | 0.1779 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32237 -595.72886 -595.72886 -632.63326 136.45067 -9.1553496 -2025.1951 -595.72886 0 32300 -595.74285 -595.74285 30.286738 4.7315898 67.410078 18.718545 -595.74285 0 32400 -595.74325 -595.74325 7.6876836 41.99538 70.13889 -89.071219 -595.74325 0 32500 -595.74327 -595.74327 0.99307529 -0.50681823 -0.094010105 3.5800542 -595.74327 0 32600 -595.74327 -595.74327 0.1822506 2.8537855 -0.97356757 -1.3334661 -595.74327 0 32700 -595.74327 -595.74327 0.058713219 -1.3929164 0.56949975 0.99955635 -595.74327 0 32800 -595.74327 -595.74327 -0.016144042 -0.045466859 0.13141315 -0.13437842 -595.74327 0 32900 -595.74327 -595.74327 -0.027235666 -0.024492427 -0.022928076 -0.034286495 -595.74327 0 33000 -595.74327 -595.74327 4.4297092e-05 0.0010952351 0.0013614247 -0.0023237685 -595.74327 0 33100 -595.74327 -595.74327 2.3153017e-05 0.00011135531 -0.00053242711 0.00049053085 -595.74327 0 33200 -595.74327 -595.74327 1.8741319e-07 1.4322615e-07 2.6420103e-07 1.5481238e-07 -595.74327 0 33225 -595.74327 -595.74327 -1.2280541e-06 -1.8083672e-06 -1.2524667e-06 -6.2332825e-07 -595.74327 0 Loop time of 2.31342 on 1 procs for 988 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.728856916 -595.74326936 -595.74326936 Force two-norm initial, final = 3.54418 4.12947e-09 Force max component initial, final = 3.44568 3.07562e-09 Final line search alpha, max atom move = 1 3.07562e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.751 | 1.751 | 1.751 | 0.0 | 75.69 Neigh | 0.22573 | 0.22573 | 0.22573 | 0.0 | 9.76 Comm | 0.098242 | 0.098242 | 0.098242 | 0.0 | 4.25 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.04 Other | | 0.2372 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33225 -595.97962 -595.97962 -753.57596 155.33853 2.6676873 -2418.7341 -595.97962 0 33300 -596.00018 -596.00018 -9.2888071 -15.782433 -16.842129 4.7581407 -596.00018 0 33400 -596.00069 -596.00069 0.66453239 -5.9727097 7.5137326 0.45257425 -596.00069 0 33500 -596.0007 -596.0007 -0.44740427 0.54489118 1.3380922 -3.2251962 -596.0007 0 33600 -596.0007 -596.0007 -0.2703265 -0.31218592 -0.3904913 -0.10830227 -596.0007 0 33700 -596.0007 -596.0007 -0.12573613 -0.071354507 -0.19548709 -0.11036681 -596.0007 0 33800 -596.0007 -596.0007 -0.0083631696 -0.011152168 -0.0036377852 -0.010299555 -596.0007 0 33890 -596.0007 -596.0007 -0.0031953106 0.0033502147 -0.01433401 0.001397864 -596.0007 0 Loop time of 1.3782 on 1 procs for 665 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.979615762 -596.000702011 -596.000702011 Force two-norm initial, final = 4.23288 2.85109e-05 Force max component initial, final = 4.11384 2.43708e-05 Final line search alpha, max atom move = 1 2.43708e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94169 | 0.94169 | 0.94169 | 0.0 | 68.33 Neigh | 0.24455 | 0.24455 | 0.24455 | 0.0 | 17.74 Comm | 0.0655 | 0.0655 | 0.0655 | 0.0 | 4.75 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1255 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 447.517 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33890 -596.28093 -596.28093 -897.78424 126.25834 -2.4071156 -2817.204 -596.28093 0 33900 -596.30369 -596.30369 397.11562 -475.75051 587.65433 1079.443 -596.30369 0 34000 -596.30991 -596.30991 -44.919385 -125.11755 -7.5243807 -2.116221 -596.30991 0 34100 -596.31012 -596.31012 -1.9574775 -2.624575 -1.0997576 -2.1480999 -596.31012 0 34200 -596.31012 -596.31012 -5.4314523 -11.226926 -15.158131 10.0907 -596.31012 0 34300 -596.31013 -596.31013 -0.1302973 0.64621711 -0.62037977 -0.41672925 -596.31013 0 34400 -596.31013 -596.31013 0.11648191 0.042978101 0.20576971 0.10069792 -596.31013 0 34500 -596.31013 -596.31013 0.30094237 -0.6732379 0.072535173 1.5035298 -596.31013 0 34600 -596.31013 -596.31013 0.022936597 0.0073485784 -0.00090398402 0.062365197 -596.31013 0 34700 -596.31013 -596.31013 -0.0068628478 0.0006827645 -0.01720867 -0.0040626374 -596.31013 0 34800 -596.31013 -596.31013 -2.071055e-05 -5.4530993e-05 -1.0312105e-05 2.7114466e-06 -596.31013 0 34900 -596.31013 -596.31013 -1.6760441e-07 -2.1184946e-06 1.4207063e-06 1.9497502e-07 -596.31013 0 35000 -596.31013 -596.31013 -4.4202683e-08 -1.8242383e-07 1.4016289e-07 -9.034711e-08 -596.31013 0 35062 -596.31013 -596.31013 -1.1678848e-08 -2.4760202e-08 9.8525735e-10 -1.12616e-08 -596.31013 0 Loop time of 2.31158 on 1 procs for 1172 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.28093193 -596.310126257 -596.310126257 Force two-norm initial, final = 4.92524 5.61774e-11 Force max component initial, final = 4.78962 4.20731e-11 Final line search alpha, max atom move = 1 4.20731e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7854 | 1.7854 | 1.7854 | 0.0 | 77.24 Neigh | 0.20686 | 0.20686 | 0.20686 | 0.0 | 8.95 Comm | 0.094172 | 0.094172 | 0.094172 | 0.0 | 4.07 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.06 Other | | 0.2235 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 Neighbor list builds = 194 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35062 -596.635 -596.635 -1034.5986 92.618167 -7.0291489 -3189.3847 -596.635 0 35100 -596.67046 -596.67046 -94.567046 410.68317 -557.5262 -136.85811 -596.67046 0 35200 -596.67331 -596.67331 -0.22759324 -10.05651 16.067372 -6.6936421 -596.67331 0 35300 -596.67341 -596.67341 1.4605617 -2.3026901 5.2301773 1.4541979 -596.67341 0 35400 -596.67341 -596.67341 1.4602368 2.8379908 1.3013247 0.24139476 -596.67341 0 35500 -596.67341 -596.67341 -1.2768906 -0.68590299 -1.210753 -1.9340159 -596.67341 0 35600 -596.67341 -596.67341 0.15406832 0.90549363 -0.10880493 -0.33448375 -596.67341 0 35700 -596.67341 -596.67341 0.34719605 0.91558485 -0.025571829 0.15157513 -596.67341 0 35800 -596.67341 -596.67341 0.12749407 0.090585253 0.1729434 0.11895356 -596.67341 0 35900 -596.67341 -596.67341 -0.21409242 -0.060789811 -0.32889972 -0.25258773 -596.67341 0 36000 -596.67341 -596.67341 0.031562607 -0.15714924 0.14803615 0.10380091 -596.67341 0 36100 -596.67341 -596.67341 0.0051524976 0.056415055 0.019241467 -0.060199029 -596.67341 0 36200 -596.67341 -596.67341 -0.0027085705 -0.0023047097 -0.0028429331 -0.0029780686 -596.67341 0 36300 -596.67341 -596.67341 -1.9398425e-06 -2.6207738e-06 -1.5047243e-06 -1.6940293e-06 -596.67341 0 36400 -596.67341 -596.67341 -6.6446956e-09 -1.2957473e-08 -1.4153248e-08 7.1766336e-09 -596.67341 0 36500 -596.67341 -596.67341 3.3787111e-09 6.2166355e-09 3.0484681e-09 8.7102959e-10 -596.67341 0 36542 -596.67341 -596.67341 -2.5837214e-09 4.2378956e-09 1.3284198e-10 -1.2121902e-08 -596.67341 0 Loop time of 3.66366 on 1 procs for 1480 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.63500261 -596.673411544 -596.673411544 Force two-norm initial, final = 5.57373 2.72919e-11 Force max component initial, final = 5.41978 2.05992e-11 Final line search alpha, max atom move = 1 2.05992e-11 Iterations, force evaluations = 1480 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8949 | 2.8949 | 2.8949 | 0.0 | 79.02 Neigh | 0.23427 | 0.23427 | 0.23427 | 0.0 | 6.39 Comm | 0.16762 | 0.16762 | 0.16762 | 0.0 | 4.58 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.05 Other | | 0.3648 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 Neighbor list builds = 202 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36542 -597.04261 -597.04261 -1153.8225 33.810696 28.679705 -3523.9579 -597.04261 0 36600 -597.08927 -597.08927 -226.663 -39.625567 -389.25723 -251.10619 -597.08927 0 36700 -597.09053 -597.09053 -3.2237837 18.380316 -26.414116 -1.6375511 -597.09053 0 36800 -597.09054 -597.09054 3.6714707 2.4778983 5.2552692 3.2812446 -597.09054 0 36900 -597.09055 -597.09055 -0.050151594 -0.0549527 -0.050634315 -0.044867766 -597.09055 0 37000 -597.09055 -597.09055 0.0048733229 0.0029020845 0.0035346536 0.0081832306 -597.09055 0 37100 -597.09055 -597.09055 0.00050418869 0.00097346551 0.0003326893 0.00020641127 -597.09055 0 37134 -597.09055 -597.09055 4.7064792e-05 1.2653383e-05 0.0001239782 4.5627958e-06 -597.09055 0 Loop time of 1.64668 on 1 procs for 592 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.042609384 -597.090548631 -597.090548631 Force two-norm initial, final = 6.15762 3.67931e-07 Force max component initial, final = 5.98507 2.10453e-07 Final line search alpha, max atom move = 1 2.10453e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 66.56 Neigh | 0.32192 | 0.32192 | 0.32192 | 0.0 | 19.55 Comm | 0.052147 | 0.052147 | 0.052147 | 0.0 | 3.17 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.1757 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 Neighbor list builds = 202 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37134 -597.49972 -597.49972 -1272.3749 -75.084747 53.06312 -3795.1029 -597.49972 0 37200 -597.55537 -597.55537 -157.93237 -173.83325 -159.16433 -140.79952 -597.55537 0 37300 -597.55661 -597.55661 -5.4175451 -1.8175476 -5.5864675 -8.8486202 -597.55661 0 37400 -597.55662 -597.55662 -10.352008 -7.036264 -16.210409 -7.8093519 -597.55662 0 37500 -597.55663 -597.55663 0.37374194 4.0903158 -0.30857593 -2.6605141 -597.55663 0 37600 -597.55663 -597.55663 0.14265048 0.57085805 0.25102484 -0.39393143 -597.55663 0 37700 -597.55663 -597.55663 0.1566824 0.13147579 0.17659568 0.16197573 -597.55663 0 37800 -597.55663 -597.55663 0.35979876 0.29526373 0.36482662 0.41930592 -597.55663 0 37900 -597.55663 -597.55663 -0.016780221 -0.012025005 -0.018001146 -0.020314513 -597.55663 0 38000 -597.55663 -597.55663 -0.0087148199 0.005505065 -0.0086625088 -0.022987016 -597.55663 0 38100 -597.55663 -597.55663 -0.010512073 -0.0092296592 -0.028097331 0.0057907724 -597.55663 0 38200 -597.55663 -597.55663 -0.0012497765 0.031741294 -0.018372075 -0.017118548 -597.55663 0 38235 -597.55663 -597.55663 0.00086637581 0.00062958011 0.0018972178 7.2329473e-05 -597.55663 0 Loop time of 2.66444 on 1 procs for 1101 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.499723594 -597.556628388 -597.556628388 Force two-norm initial, final = 6.63405 4.36778e-06 Force max component initial, final = 6.44177 3.21849e-06 Final line search alpha, max atom move = 1 3.21849e-06 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9623 | 1.9623 | 1.9623 | 0.0 | 73.65 Neigh | 0.28196 | 0.28196 | 0.28196 | 0.0 | 10.58 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 4.60 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.05 Other | | 0.2959 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 216 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38235 -597.99535 -597.99535 -1333.1408 -188.98489 120.97572 -3931.4133 -597.99535 0 38300 -598.05581 -598.05581 170.82069 -85.217681 167.12162 430.55813 -598.05581 0 38400 -598.05797 -598.05797 -14.045313 -16.675923 -3.655783 -21.804233 -598.05797 0 38500 -598.05801 -598.05801 9.0276154 5.129908 12.191505 9.7614332 -598.05801 0 38600 -598.05802 -598.05802 -0.39395565 -0.24257467 -0.58368251 -0.35560978 -598.05802 0 38700 -598.05802 -598.05802 0.0027757055 -0.36563314 0.21728243 0.15667783 -598.05802 0 38800 -598.05802 -598.05802 -0.00020938327 -0.0010825003 -0.0012305442 0.0016848947 -598.05802 0 38900 -598.05802 -598.05802 -1.8625983e-05 -4.625699e-05 -3.5417291e-05 2.5796333e-05 -598.05802 0 39000 -598.05802 -598.05802 2.8563902e-07 2.5233068e-06 -2.1154722e-06 4.490825e-07 -598.05802 0 39100 -598.05802 -598.05802 2.6639028e-09 -8.3917015e-09 -2.3646668e-09 1.8748077e-08 -598.05802 0 39122 -598.05802 -598.05802 5.7815927e-09 9.9830915e-09 7.8356178e-09 -4.739313e-10 -598.05802 0 Loop time of 2.83847 on 1 procs for 887 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.99534779 -598.058020355 -598.058020355 Force two-norm initial, final = 6.88399 3.4618e-11 Force max component initial, final = 6.66893 1.69217e-11 Final line search alpha, max atom move = 1 1.69217e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0016 | 2.0016 | 2.0016 | 0.0 | 70.52 Neigh | 0.4167 | 0.4167 | 0.4167 | 0.0 | 14.68 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 3.68 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.04 Other | | 0.3146 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 232 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39122 -598.50563 -598.50563 -1342.033 -359.05994 212.436 -3879.4752 -598.50563 0 39200 -598.56694 -598.56694 -32.776257 145.0882 -191.77298 -51.643997 -598.56694 0 39300 -598.56829 -598.56829 -19.793059 0.37638541 -33.027619 -26.727945 -598.56829 0 39400 -598.56832 -598.56832 1.7223587 -3.8359283 14.095939 -5.0929348 -598.56832 0 39500 -598.56832 -598.56832 -7.9085003 -15.580247 -9.0843906 0.9391363 -598.56832 0 39600 -598.56833 -598.56833 -0.76339201 0.11993862 -1.2152344 -1.1948802 -598.56833 0 39700 -598.56833 -598.56833 0.24716728 0.3440597 0.46775901 -0.070316876 -598.56833 0 39800 -598.56833 -598.56833 0.12732607 -0.022132423 0.17456709 0.22954355 -598.56833 0 39900 -598.56833 -598.56833 0.021416525 0.11085521 0.016361272 -0.062966909 -598.56833 0 39908 -598.56833 -598.56833 -0.00098080004 0.0012786222 0.00017784047 -0.0043988628 -598.56833 0 Loop time of 2.21978 on 1 procs for 786 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.505633415 -598.568326443 -598.568326443 Force two-norm initial, final = 6.82248 1.29014e-05 Force max component initial, final = 6.57663 7.4579e-06 Final line search alpha, max atom move = 1 7.4579e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 69.49 Neigh | 0.34065 | 0.34065 | 0.34065 | 0.0 | 15.35 Comm | 0.12461 | 0.12461 | 0.12461 | 0.0 | 5.61 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.04 Other | | 0.2109 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 448.586 Neighbor list builds = 283 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39908 -598.99127 -598.99127 -1269.4271 -563.91939 324.2263 -3568.5882 -598.99127 0 40000 -599.04322 -599.04322 112.73835 164.71034 -0.39009029 173.8948 -599.04322 0 40100 -599.04428 -599.04428 -2.7089404 -11.759589 7.5869174 -3.9541499 -599.04428 0 40200 -599.04431 -599.04431 8.7263077 7.9963433 1.7344463 16.448134 -599.04431 0 40300 -599.04431 -599.04431 -0.39469769 1.0841306 -1.3604958 -0.90772783 -599.04431 0 40400 -599.04431 -599.04431 -0.0029031426 0.020845633 0.015954518 -0.045509579 -599.04431 0 40497 -599.04431 -599.04431 0.015375972 0.017390502 0.018348789 0.010388623 -599.04431 0 Loop time of 1.71339 on 1 procs for 589 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.991274136 -599.044313336 -599.044313336 Force two-norm initial, final = 6.33937 4.65292e-05 Force max component initial, final = 6.04585 3.10672e-05 Final line search alpha, max atom move = 1 3.10672e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 66.33 Neigh | 0.40525 | 0.40525 | 0.40525 | 0.0 | 23.65 Comm | 0.048456 | 0.048456 | 0.048456 | 0.0 | 2.83 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.04 Other | | 0.1224 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 250 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40497 -599.39507 -599.39507 -1044.7179 -777.98448 516.6507 -2872.82 -599.39507 0 40500 -599.3983 -599.3983 498.0563 899.60459 -1529.0303 2123.5946 -599.3983 0 40600 -599.42885 -599.42885 -46.175039 54.415725 -62.004043 -130.9368 -599.42885 0 40700 -599.4293 -599.4293 -0.91829733 -0.11166856 0.3020246 -2.945248 -599.4293 0 40800 -599.42931 -599.42931 -0.18159024 -1.3770097 -0.084440999 0.91668003 -599.42931 0 40900 -599.42932 -599.42932 0.43412477 0.52110689 0.0033090074 0.7779584 -599.42932 0 41000 -599.42932 -599.42932 -0.042060876 0.012579124 0.1152378 -0.25399955 -599.42932 0 41100 -599.42932 -599.42932 -0.42741318 -0.40602385 -0.47122765 -0.40498806 -599.42932 0 41200 -599.42932 -599.42932 0.0098003191 0.02261835 0.0087333735 -0.0019507661 -599.42932 0 41300 -599.42932 -599.42932 -0.010250422 0.00053052084 -0.016429828 -0.014851959 -599.42932 0 41400 -599.42932 -599.42932 -0.0017828032 -0.0015307965 -0.0026464305 -0.0011711826 -599.42932 0 41432 -599.42932 -599.42932 -0.0031096237 -0.0052022897 0.0040421443 -0.0081687257 -599.42932 0 Loop time of 2.10349 on 1 procs for 935 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.395071159 -599.429317577 -599.429317577 Force two-norm initial, final = 5.27062 1.79203e-05 Force max component initial, final = 4.86441 1.38333e-05 Final line search alpha, max atom move = 1 1.38333e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 68.34 Neigh | 0.36583 | 0.36583 | 0.36583 | 0.0 | 17.39 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 4.89 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.05 Other | | 0.196 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 226 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41432 -599.65775 -599.65775 -680.34165 -968.25106 738.49787 -1811.2718 -599.65775 0 41500 -599.67079 -599.67079 -134.98876 -87.799921 -259.83667 -57.32968 -599.67079 0 41600 -599.67143 -599.67143 6.3926665 26.749377 5.994506 -13.565883 -599.67143 0 41700 -599.67143 -599.67143 3.1763356 7.3524962 1.7847635 0.39174714 -599.67143 0 41800 -599.67144 -599.67144 -0.8559469 -2.0850447 -0.031022229 -0.45177373 -599.67144 0 41900 -599.67144 -599.67144 0.49745849 0.77899167 0.55752391 0.15585989 -599.67144 0 42000 -599.67144 -599.67144 -0.0073044944 -0.012032772 0.015153325 -0.025034036 -599.67144 0 42073 -599.67144 -599.67144 0.00061730007 0.0012843257 -0.0023994405 0.002967015 -599.67144 0 Loop time of 1.88861 on 1 procs for 641 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.657753486 -599.671436932 -599.671436932 Force two-norm initial, final = 3.78302 6.83081e-06 Force max component initial, final = 3.06564 5.02218e-06 Final line search alpha, max atom move = 1 5.02218e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 65.43 Neigh | 0.42101 | 0.42101 | 0.42101 | 0.0 | 22.29 Comm | 0.076908 | 0.076908 | 0.076908 | 0.0 | 4.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.04 Other | | 0.154 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 260 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42073 -599.74645 -599.74645 -216.93561 -1004.964 935.98297 -581.82577 -599.74645 0 42100 -599.7481 -599.7481 -0.18182902 3.6058976 1.3383798 -5.4897645 -599.7481 0 42200 -599.74823 -599.74823 -10.50801 -10.76286 -14.923173 -5.8379965 -599.74823 0 42300 -599.74824 -599.74824 -0.13194355 -0.4617514 -0.65579038 0.72171113 -599.74824 0 42400 -599.74824 -599.74824 0.41175185 0.67666643 -0.38936338 0.94795249 -599.74824 0 42500 -599.74824 -599.74824 0.015122874 0.0095530499 0.021479362 0.014336209 -599.74824 0 42600 -599.74824 -599.74824 0.0042465087 -0.002704231 0.017970752 -0.0025269954 -599.74824 0 42700 -599.74824 -599.74824 0.00011066907 -0.00038432624 0.00014907964 0.00056725381 -599.74824 0 42800 -599.74824 -599.74824 -1.4505868e-07 3.1788546e-07 -6.7480385e-07 -7.825766e-08 -599.74824 0 42900 -599.74824 -599.74824 -1.3124345e-06 -9.6663575e-07 -1.5192888e-06 -1.4513789e-06 -599.74824 0 42921 -599.74824 -599.74824 4.4708135e-08 5.6294511e-08 4.4839015e-08 3.2990879e-08 -599.74824 0 Loop time of 1.69705 on 1 procs for 848 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.746454419 -599.748236539 -599.748236539 Force two-norm initial, final = 2.53762 1.52126e-10 Force max component initial, final = 1.70051 9.52728e-11 Final line search alpha, max atom move = 1 9.52728e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 74.66 Neigh | 0.19204 | 0.19204 | 0.19204 | 0.0 | 11.32 Comm | 0.048842 | 0.048842 | 0.048842 | 0.0 | 2.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.013098 | 0.013098 | 0.013098 | 0.0 | 0.77 Other | | 0.1758 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42921 -599.72363 -599.72363 71.262331 13.375066 10.839263 189.57267 -599.72363 0 43000 -599.72377 -599.72377 6.8286457 -2.8451852 7.2982232 16.032899 -599.72377 0 43100 -599.72377 -599.72377 0.13528949 1.4538338 -0.47114782 -0.57681752 -599.72377 0 43200 -599.72377 -599.72377 -0.00010113337 0.011010593 0.0051152415 -0.016429235 -599.72377 0 43201 -599.72377 -599.72377 -0.020054766 0.0079322273 -0.1353459 0.067249378 -599.72377 0 Loop time of 0.520188 on 1 procs for 280 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.723629318 -599.723768829 -599.723768829 Force two-norm initial, final = 0.333499 0.000265106 Force max component initial, final = 0.320752 0.000229009 Final line search alpha, max atom move = 1 0.000229009 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36702 | 0.36702 | 0.36702 | 0.0 | 70.56 Neigh | 0.0839 | 0.0839 | 0.0839 | 0.0 | 16.13 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 3.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.05 Other | | 0.05199 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43201 -599.64959 -599.64959 214.84231 -965.03426 1036.8849 572.67632 -599.64959 0 43300 -599.65127 -599.65127 -2.0427529 -0.76022554 -0.49650148 -4.8715317 -599.65127 0 43400 -599.65127 -599.65127 -0.63299555 -1.8895571 0.75662174 -0.76605134 -599.65127 0 43500 -599.65127 -599.65127 -0.024033446 -1.7885241 1.3366795 0.37974431 -599.65127 0 43600 -599.65127 -599.65127 0.084742732 -0.21565732 0.55446949 -0.084583979 -599.65127 0 43700 -599.65127 -599.65127 -4.3371832e-05 -0.013993086 0.0016345539 0.012228416 -599.65127 0 43800 -599.65127 -599.65127 -1.9237755e-05 -2.8266886e-05 -6.9813137e-06 -2.2465066e-05 -599.65127 0 43859 -599.65127 -599.65127 1.8237044e-07 2.3322421e-06 3.3274695e-07 -2.1178777e-06 -599.65127 0 Loop time of 1.95432 on 1 procs for 658 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.649589668 -599.651274347 -599.651274347 Force two-norm initial, final = 2.59834 5.54591e-09 Force max component initial, final = 1.75443 3.94758e-09 Final line search alpha, max atom move = 1 3.94758e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 74.54 Neigh | 0.23007 | 0.23007 | 0.23007 | 0.0 | 11.77 Comm | 0.054605 | 0.054605 | 0.054605 | 0.0 | 2.79 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.03 Other | | 0.2121 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 127 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43859 -599.48062 -599.48062 500.20251 -856.67261 1041.0737 1316.2064 -599.48062 0 43900 -599.48689 -599.48689 11.154275 -10.654114 -4.5289689 48.645907 -599.48689 0 44000 -599.4873 -599.4873 -21.53459 -14.160794 -27.348319 -23.094657 -599.4873 0 44100 -599.48731 -599.48731 1.6337598 1.1770965 2.2232505 1.5009326 -599.48731 0 44200 -599.48732 -599.48732 -0.2882176 -0.18871929 -0.19698051 -0.478953 -599.48732 0 44300 -599.48732 -599.48732 -0.0099725374 -0.042592987 -0.025260448 0.037935823 -599.48732 0 44400 -599.48732 -599.48732 -0.0079564509 0.021897396 0.037016565 -0.082783313 -599.48732 0 44500 -599.48732 -599.48732 -0.048716565 -0.049340237 -0.035522512 -0.061286946 -599.48732 0 44600 -599.48732 -599.48732 -0.00030981493 -0.00032887861 -0.00045951522 -0.00014105096 -599.48732 0 44679 -599.48732 -599.48732 4.0511785e-07 -9.0390925e-06 8.4685212e-06 1.7859249e-06 -599.48732 0 Loop time of 1.92179 on 1 procs for 820 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.480620316 -599.487315827 -599.487315827 Force two-norm initial, final = 3.24406 2.59616e-08 Force max component initial, final = 2.22721 1.53018e-08 Final line search alpha, max atom move = 1 1.53018e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4556 | 1.4556 | 1.4556 | 0.0 | 75.74 Neigh | 0.13471 | 0.13471 | 0.13471 | 0.0 | 7.01 Comm | 0.049636 | 0.049636 | 0.049636 | 0.0 | 2.58 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.04 Other | | 0.2808 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44679 -599.27467 -599.27467 660.39025 -680.9207 969.51995 1692.5715 -599.27467 0 44700 -599.28362 -599.28362 -318.7159 -363.69994 -119.45574 -472.99203 -599.28362 0 44800 -599.28484 -599.28484 -13.064002 69.142324 10.245279 -118.57961 -599.28484 0 44900 -599.28488 -599.28488 1.8770535 2.3939243 7.5523172 -4.3150811 -599.28488 0 45000 -599.28488 -599.28488 3.3540431 3.4619881 7.5313949 -0.93125384 -599.28488 0 45100 -599.28488 -599.28488 -0.19098222 -0.27475157 -0.073668714 -0.22452639 -599.28488 0 45200 -599.28488 -599.28488 -0.07337024 0.13972318 0.12885679 -0.48869069 -599.28488 0 45300 -599.28488 -599.28488 0.126736 -0.11618398 0.0050641529 0.49132783 -599.28488 0 45400 -599.28488 -599.28488 -0.013118221 0.0026168047 -0.032879162 -0.0090923048 -599.28488 0 45500 -599.28488 -599.28488 0.0003169643 0.0001916961 0.002830397 -0.0020712002 -599.28488 0 45600 -599.28488 -599.28488 0.00036736186 0.0003032498 0.00037491991 0.00042391588 -599.28488 0 45700 -599.28488 -599.28488 9.7610779e-05 -2.1486025e-05 -7.5782019e-05 0.00039010038 -599.28488 0 45800 -599.28488 -599.28488 -4.584875e-06 8.2072853e-06 3.3472865e-06 -2.5309197e-05 -599.28488 0 45889 -599.28488 -599.28488 3.0167198e-09 -9.9278891e-09 -1.7447475e-09 2.0722796e-08 -599.28488 0 Loop time of 3.17963 on 1 procs for 1210 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.27466997 -599.284878808 -599.284878808 Force two-norm initial, final = 3.57639 8.8048e-11 Force max component initial, final = 2.86456 3.50701e-11 Final line search alpha, max atom move = 1 3.50701e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2409 | 2.2409 | 2.2409 | 0.0 | 70.48 Neigh | 0.48764 | 0.48764 | 0.48764 | 0.0 | 15.34 Comm | 0.15549 | 0.15549 | 0.15549 | 0.0 | 4.89 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.04 Other | | 0.2939 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45889 -599.07351 -599.07351 668.95967 -556.77861 833.78702 1729.8706 -599.07351 0 45900 -599.08163 -599.08163 -90.583137 -37.093978 -90.784071 -143.87136 -599.08163 0 46000 -599.08365 -599.08365 -7.3691867 -31.343287 -0.26382539 9.4995521 -599.08365 0 46100 -599.08369 -599.08369 0.97500401 1.1760041 0.55579094 1.193217 -599.08369 0 46200 -599.0837 -599.0837 -1.1941139 0.98175036 -2.4137847 -2.1503074 -599.0837 0 46300 -599.0837 -599.0837 0.12523813 0.91627646 0.22327279 -0.76383485 -599.0837 0 46395 -599.0837 -599.0837 -0.0015696147 -0.00092491192 -0.0015714905 -0.0022124417 -599.0837 0 Loop time of 1.40336 on 1 procs for 506 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.073507039 -599.083698566 -599.083698566 Force two-norm initial, final = 3.46703 1.3618e-05 Force max component initial, final = 2.92836 3.74509e-06 Final line search alpha, max atom move = 1 3.74509e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 75.39 Neigh | 0.16842 | 0.16842 | 0.16842 | 0.0 | 12.00 Comm | 0.06204 | 0.06204 | 0.06204 | 0.0 | 4.42 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.04 Other | | 0.1143 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46395 -598.90085 -598.90085 548.94599 -439.00762 633.83769 1452.0079 -598.90085 0 46400 -598.90501 -598.90501 -1608.6069 -2471.163 -834.12479 -1520.533 -598.90501 0 46500 -598.90833 -598.90833 -1.1269394 7.5486691 -1.837954 -9.0915334 -598.90833 0 46600 -598.90839 -598.90839 -2.2514012 -1.0071592 -2.0247374 -3.7223069 -598.90839 0 46700 -598.90839 -598.90839 -0.40821331 -0.87167807 0.19304075 -0.54600261 -598.90839 0 46800 -598.90839 -598.90839 0.41303818 -0.34650783 0.43039028 1.1552321 -598.90839 0 46900 -598.90839 -598.90839 0.31037402 0.62784663 0.075902459 0.22737299 -598.90839 0 47000 -598.90839 -598.90839 0.11710718 0.074158675 0.14677615 0.13038672 -598.90839 0 47100 -598.90839 -598.90839 0.00026622882 0.0015206045 0.00011162911 -0.00083354717 -598.90839 0 47200 -598.90839 -598.90839 0.0029757478 0.0036982933 0.0028690808 0.0023598694 -598.90839 0 47300 -598.90839 -598.90839 0.00034758045 0.00059627118 0.00057111043 -0.00012464025 -598.90839 0 47389 -598.90839 -598.90839 -1.8385083e-05 4.4569757e-05 3.4903585e-05 -0.00013462859 -598.90839 0 Loop time of 3.18285 on 1 procs for 994 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.900848545 -598.908393176 -598.908393176 Force two-norm initial, final = 2.85847 2.51809e-07 Force max component initial, final = 2.45857 2.27947e-07 Final line search alpha, max atom move = 1 2.27947e-07 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1955 | 2.1955 | 2.1955 | 0.0 | 68.98 Neigh | 0.50921 | 0.50921 | 0.50921 | 0.0 | 16.00 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 4.07 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.03 Other | | 0.3474 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 192 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47389 -598.76909 -598.76909 435.74846 -302.87737 479.12923 1130.9935 -598.76909 0 47400 -598.77268 -598.77268 4.3821252 -193.40625 238.863 -32.310375 -598.77268 0 47500 -598.77357 -598.77357 13.565261 52.071711 -8.2848959 -3.0910311 -598.77357 0 47600 -598.7736 -598.7736 -3.8200966 -1.9495662 -4.52054 -4.9901837 -598.7736 0 47700 -598.7736 -598.7736 -0.046611289 0.017287423 -0.11192521 -0.04519608 -598.7736 0 47800 -598.7736 -598.7736 -0.0020494596 0.050423414 -0.014854403 -0.04171739 -598.7736 0 47806 -598.7736 -598.7736 0.0016688534 0.0024206545 0.0053162286 -0.0027303229 -598.7736 0 Loop time of 1.55299 on 1 procs for 417 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.769088392 -598.773599277 -598.773599277 Force two-norm initial, final = 2.19948 2.02126e-05 Force max component initial, final = 1.9154 9.00444e-06 Final line search alpha, max atom move = 1 9.00444e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 67.33 Neigh | 0.26903 | 0.26903 | 0.26903 | 0.0 | 17.32 Comm | 0.0475 | 0.0475 | 0.0475 | 0.0 | 3.06 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.03 Other | | 0.1902 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47806 -598.68585 -598.68585 273.97855 -177.20452 281.59069 717.54948 -598.68585 0 47900 -598.68768 -598.68768 -8.1117915 0.8174672 -5.8461998 -19.306642 -598.68768 0 48000 -598.68769 -598.68769 2.2501816 1.5305766 2.1502135 3.0697547 -598.68769 0 48100 -598.68769 -598.68769 -0.008877077 -0.021087019 -0.07022157 0.064677358 -598.68769 0 48138 -598.68769 -598.68769 -0.002870375 0.028819742 -0.0077995018 -0.029631365 -598.68769 0 Loop time of 1.15648 on 1 procs for 332 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.685845291 -598.687690922 -598.687690922 Force two-norm initial, final = 1.37647 0.000140931 Force max component initial, final = 1.2154 5.01896e-05 Final line search alpha, max atom move = 1 5.01896e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.743 | 0.743 | 0.743 | 0.0 | 64.25 Neigh | 0.22397 | 0.22397 | 0.22397 | 0.0 | 19.37 Comm | 0.050584 | 0.050584 | 0.050584 | 0.0 | 4.37 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.03 Other | | 0.1385 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48138 -598.65382 -598.65382 99.646461 -82.072215 105.11969 275.8919 -598.65382 0 48200 -598.65409 -598.65409 3.8009016 -9.9212988 29.482002 -8.157998 -598.65409 0 48300 -598.6541 -598.6541 -0.026392928 0.99497469 -1.2354328 0.16127935 -598.6541 0 48385 -598.6541 -598.6541 -0.020680726 -0.069956573 -0.064177708 0.072092102 -598.6541 0 Loop time of 0.529519 on 1 procs for 247 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.653817982 -598.654102422 -598.654102422 Force two-norm initial, final = 0.533706 0.00026891 Force max component initial, final = 0.46736 0.000122123 Final line search alpha, max atom move = 1 0.000122123 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39129 | 0.39129 | 0.39129 | 0.0 | 73.90 Neigh | 0.063524 | 0.063524 | 0.063524 | 0.0 | 12.00 Comm | 0.037048 | 0.037048 | 0.037048 | 0.0 | 7.00 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.05 Other | | 0.03732 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48385 -598.674 -598.674 -64.042662 28.160579 -61.526651 -158.76191 -598.674 0 48400 -598.67407 -598.67407 17.109045 14.938943 18.662417 17.725777 -598.67407 0 48500 -598.67409 -598.67409 1.0365805 1.7884753 -0.77450948 2.0957756 -598.67409 0 48600 -598.67409 -598.67409 -0.43177649 -0.55388473 -1.0503687 0.30892393 -598.67409 0 48700 -598.67409 -598.67409 -0.21290932 -0.12257981 0.4431771 -0.95932524 -598.67409 0 48800 -598.67409 -598.67409 0.067821811 -0.0041343076 0.018745602 0.18885414 -598.67409 0 48900 -598.67409 -598.67409 0.0043410426 0.013890533 0.025966822 -0.026834228 -598.67409 0 49000 -598.67409 -598.67409 0.00041406918 0.00031895394 0.00028156212 0.00064169149 -598.67409 0 49100 -598.67409 -598.67409 5.2146497e-05 -7.8965999e-05 0.00036855762 -0.00013315213 -598.67409 0 49186 -598.67409 -598.67409 -2.3600121e-08 -1.374724e-08 -4.6508267e-08 -1.0544856e-08 -598.67409 0 Loop time of 1.72055 on 1 procs for 801 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.673997299 -598.674085985 -598.674085985 Force two-norm initial, final = 0.300027 1.01718e-10 Force max component initial, final = 0.268953 7.87862e-11 Final line search alpha, max atom move = 1 7.87862e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 81.42 Neigh | 0.073913 | 0.073913 | 0.073913 | 0.0 | 4.30 Comm | 0.070685 | 0.070685 | 0.070685 | 0.0 | 4.11 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.174 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49186 -598.74555 -598.74555 -224.21381 137.80687 -224.97245 -585.47585 -598.74555 0 49200 -598.74657 -598.74657 -14.553332 26.567873 -16.39749 -53.83038 -598.74657 0 49300 -598.74678 -598.74678 0.81579852 -1.4206783 7.3958657 -3.5277919 -598.74678 0 49400 -598.7468 -598.7468 -2.4427596 -2.023238 -4.417364 -0.88767678 -598.7468 0 49473 -598.7468 -598.7468 0.1599101 0.17722077 0.14606139 0.15644813 -598.7468 0 Loop time of 0.913907 on 1 procs for 287 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.74554999 -598.746795656 -598.746795656 Force two-norm initial, final = 1.11665 0.000529633 Force max component initial, final = 0.991808 0.000300182 Final line search alpha, max atom move = 1 0.000300182 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57239 | 0.57239 | 0.57239 | 0.0 | 62.63 Neigh | 0.25291 | 0.25291 | 0.25291 | 0.0 | 27.67 Comm | 0.026765 | 0.026765 | 0.026765 | 0.0 | 2.93 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.04 Other | | 0.06142 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49473 -598.86638 -598.86638 -357.31819 276.36271 -384.28076 -964.03651 -598.86638 0 49500 -598.86954 -598.86954 2.4367032 -2.1032657 9.7928518 -0.37947647 -598.86954 0 49600 -598.86987 -598.86987 -3.2885722 -19.876364 -7.7505551 17.761202 -598.86987 0 49700 -598.86988 -598.86988 1.1471209 -5.5788964 2.8375617 6.1826973 -598.86988 0 49800 -598.86988 -598.86988 -0.44966024 -0.76305681 0.16566675 -0.75159065 -598.86988 0 49900 -598.86988 -598.86988 -0.0098480847 0.013832995 -0.078620552 0.035243302 -598.86988 0 49961 -598.86988 -598.86988 -0.0024401089 0.00088207493 -0.0024483002 -0.0057541014 -598.86988 0 Loop time of 1.38951 on 1 procs for 488 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.86638009 -598.869880876 -598.869880876 Force two-norm initial, final = 1.86719 1.0982e-05 Force max component initial, final = 1.63296 9.74697e-06 Final line search alpha, max atom move = 1 9.74697e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98009 | 0.98009 | 0.98009 | 0.0 | 70.53 Neigh | 0.2672 | 0.2672 | 0.2672 | 0.0 | 19.23 Comm | 0.039063 | 0.039063 | 0.039063 | 0.0 | 2.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.04 Other | | 0.1024 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 157 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49961 -599.03026 -599.03026 -481.49465 369.18377 -536.51329 -1277.1544 -599.03026 0 50000 -599.03597 -599.03597 -10.743442 51.229418 -126.67312 43.213379 -599.03597 0 50100 -599.03655 -599.03655 -9.8665877 -17.055467 -28.833211 16.288916 -599.03655 0 50200 -599.03661 -599.03661 0.013681088 -0.62959154 -3.1131543 3.7837891 -599.03661 0 50300 -599.03661 -599.03661 -0.32727986 0.85295299 -1.5711897 -0.26360288 -599.03661 0 50400 -599.03661 -599.03661 0.22537207 0.28904086 -0.40404618 0.79112151 -599.03661 0 50500 -599.03661 -599.03661 -0.051362889 -0.010153323 -0.035830082 -0.10810526 -599.03661 0 50600 -599.03661 -599.03661 -0.043022043 -0.049244056 0.0084834062 -0.088305478 -599.03661 0 50679 -599.03661 -599.03661 0.019749805 0.014749099 0.021528338 0.022971978 -599.03661 0 Loop time of 1.75468 on 1 procs for 718 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.030259458 -599.036608464 -599.036608464 Force two-norm initial, final = 2.49285 6.89349e-05 Force max component initial, final = 2.16304 3.89076e-05 Final line search alpha, max atom move = 1 3.89076e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 73.08 Neigh | 0.27997 | 0.27997 | 0.27997 | 0.0 | 15.96 Comm | 0.071394 | 0.071394 | 0.071394 | 0.0 | 4.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.12 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 230 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50679 -599.22538 -599.22538 -563.66282 490.03695 -686.84239 -1494.183 -599.22538 0 50700 -599.23288 -599.23288 25.574409 -15.993954 24.323084 68.394097 -599.23288 0 50800 -599.23424 -599.23424 -47.856128 47.483014 -106.50343 -84.547964 -599.23424 0 50900 -599.23426 -599.23426 -1.1886407 -2.7621923 0.69268576 -1.4964155 -599.23426 0 51000 -599.23427 -599.23427 5.4134806 5.2761384 2.6031803 8.3611229 -599.23427 0 51100 -599.23427 -599.23427 -0.095940555 -0.10477189 -0.017904179 -0.1651456 -599.23427 0 51200 -599.23427 -599.23427 -0.0065886665 -0.030851188 -0.0087423286 0.019827517 -599.23427 0 51300 -599.23427 -599.23427 0.062759231 0.1231144 0.079673842 -0.01451055 -599.23427 0 51400 -599.23427 -599.23427 -0.0090958675 -0.020283108 -0.013821554 0.0068170597 -599.23427 0 51500 -599.23427 -599.23427 -3.2121715e-06 2.0871284e-07 2.3156102e-05 -3.3001329e-05 -599.23427 0 51600 -599.23427 -599.23427 2.8235579e-07 2.039591e-07 2.0316055e-07 4.3994773e-07 -599.23427 0 51655 -599.23427 -599.23427 -5.4650602e-09 -7.7253548e-09 -4.8082539e-09 -3.8615718e-09 -599.23427 0 Loop time of 2.16086 on 1 procs for 976 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.225383532 -599.234266166 -599.234266166 Force two-norm initial, final = 2.98076 2.28159e-11 Force max component initial, final = 2.53013 1.3077e-11 Final line search alpha, max atom move = 1 1.3077e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6355 | 1.6355 | 1.6355 | 0.0 | 75.69 Neigh | 0.24742 | 0.24742 | 0.24742 | 0.0 | 11.45 Comm | 0.078489 | 0.078489 | 0.078489 | 0.0 | 3.63 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Other | | 0.1981 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51655 -599.43154 -599.43154 -606.95388 608.04824 -825.63524 -1603.2746 -599.43154 0 51700 -599.44097 -599.44097 -25.805669 -15.217604 -179.03819 116.83878 -599.44097 0 51800 -599.44144 -599.44144 -0.59490152 7.4473915 -0.13802394 -9.0940722 -599.44144 0 51900 -599.44145 -599.44145 -0.44830756 -3.5727597 2.2572768 -0.029439794 -599.44145 0 52000 -599.44145 -599.44145 -0.37379521 -0.36568112 -0.21523229 -0.5404722 -599.44145 0 52100 -599.44145 -599.44145 0.26978795 0.056123061 0.32179226 0.43144854 -599.44145 0 52200 -599.44145 -599.44145 0.24734132 0.45736882 0.27737712 0.0072780066 -599.44145 0 52300 -599.44145 -599.44145 0.15158531 0.10240117 0.098335904 0.25401885 -599.44145 0 52400 -599.44145 -599.44145 0.056781009 0.0497426 -0.47367426 0.59427469 -599.44145 0 52488 -599.44145 -599.44145 0.014887666 0.027461269 -0.019760705 0.036962436 -599.44145 0 Loop time of 2.09345 on 1 procs for 833 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.431537356 -599.441448166 -599.441448166 Force two-norm initial, final = 3.29598 0.000125899 Force max component initial, final = 2.71427 6.25793e-05 Final line search alpha, max atom move = 1 6.25793e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 70.76 Neigh | 0.30304 | 0.30304 | 0.30304 | 0.0 | 14.48 Comm | 0.089108 | 0.089108 | 0.089108 | 0.0 | 4.26 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.04 Other | | 0.2188 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 214 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52488 -599.61491 -599.61491 -514.50055 745.83296 -938.53267 -1350.8019 -599.61491 0 52500 -599.6211 -599.6211 -76.572037 -68.309569 192.76297 -354.16952 -599.6211 0 52600 -599.62249 -599.62249 2.6310413 6.5676129 9.0918368 -7.766326 -599.62249 0 52700 -599.62251 -599.62251 -1.720499 -2.3783722 -4.2497734 1.4666487 -599.62251 0 52800 -599.62251 -599.62251 -0.18962535 -0.58150091 0.20519917 -0.19257433 -599.62251 0 52900 -599.62251 -599.62251 0.184841 -0.023515654 0.24445905 0.33357961 -599.62251 0 53000 -599.62251 -599.62251 -0.070023209 -0.03720388 -0.12596502 -0.046900725 -599.62251 0 53100 -599.62251 -599.62251 -0.018114355 -0.019281108 -0.0064489217 -0.028613034 -599.62251 0 53200 -599.62251 -599.62251 0.012336539 0.030744905 0.001131346 0.0051333673 -599.62251 0 53294 -599.62251 -599.62251 5.717739e-07 9.53841e-08 9.5395813e-07 6.6597946e-07 -599.62251 0 Loop time of 1.82535 on 1 procs for 806 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.614913013 -599.622514495 -599.622514495 Force two-norm initial, final = 3.11697 3.61408e-09 Force max component initial, final = 2.28632 1.61461e-09 Final line search alpha, max atom move = 1 1.61461e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 76.65 Neigh | 0.20416 | 0.20416 | 0.20416 | 0.0 | 11.18 Comm | 0.049628 | 0.049628 | 0.049628 | 0.0 | 2.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.05 Other | | 0.1713 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53294 -599.72528 -599.72528 -298.58582 896.03658 -996.22097 -795.57305 -599.72528 0 53300 -599.72732 -599.72732 -479.96079 -393.32548 -678.92969 -367.6272 -599.72732 0 53400 -599.72819 -599.72819 0.67690993 1.1657748 6.8027785 -5.9378235 -599.72819 0 53500 -599.72821 -599.72821 -0.76691131 -1.4769767 -5.409066 4.5853087 -599.72821 0 53600 -599.72821 -599.72821 -0.06862966 -0.064563175 -0.045630224 -0.095695581 -599.72821 0 53700 -599.72821 -599.72821 -0.019535476 -0.032368003 -0.012893074 -0.01334535 -599.72821 0 53800 -599.72821 -599.72821 -0.00049979486 -0.00010370962 -0.00029029764 -0.0011053773 -599.72821 0 53803 -599.72821 -599.72821 0.00010747409 0.00024294212 -0.00070706484 0.00078654498 -599.72821 0 Loop time of 1.4944 on 1 procs for 509 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.725278853 -599.728207445 -599.728207445 Force two-norm initial, final = 2.66163 3.19178e-06 Force max component initial, final = 1.68585 1.33107e-06 Final line search alpha, max atom move = 1 1.33107e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 67.34 Neigh | 0.29299 | 0.29299 | 0.29299 | 0.0 | 19.61 Comm | 0.071199 | 0.071199 | 0.071199 | 0.0 | 4.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.04 Other | | 0.1232 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53803 -599.70477 -599.70477 68.277337 1005.2441 -980.13489 179.72285 -599.70477 0 53900 -599.70535 -599.70535 5.8021479 6.9463789 3.0309448 7.4291201 -599.70535 0 54000 -599.70535 -599.70535 0.40715493 -0.029391048 0.47622924 0.7746266 -599.70535 0 54100 -599.70535 -599.70535 0.041524528 0.05751801 -0.011116205 0.078171778 -599.70535 0 54200 -599.70535 -599.70535 0.0028943342 0.027159468 0.088229043 -0.10670551 -599.70535 0 54300 -599.70535 -599.70535 -4.7565059e-05 0.00014900806 0.00033949302 -0.00063119625 -599.70535 0 54330 -599.70535 -599.70535 -8.3323261e-05 -7.3650165e-05 -8.830329e-05 -8.8016329e-05 -599.70535 0 Loop time of 1.16194 on 1 procs for 527 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.704774257 -599.705348384 -599.705348384 Force two-norm initial, final = 2.39642 2.76227e-07 Force max component initial, final = 1.70093 1.49459e-07 Final line search alpha, max atom move = 1 1.49459e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93732 | 0.93732 | 0.93732 | 0.0 | 80.67 Neigh | 0.071602 | 0.071602 | 0.071602 | 0.0 | 6.16 Comm | 0.048021 | 0.048021 | 0.048021 | 0.0 | 4.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.1043 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54330 -599.51117 -599.51117 562.61557 1048.5321 -870.98214 1510.2968 -599.51117 0 54400 -599.51972 -599.51972 -27.921897 -104.19996 140.22324 -119.78897 -599.51972 0 54500 -599.51985 -599.51985 -2.5562345 -0.46111955 11.796527 -19.004111 -599.51985 0 54600 -599.51986 -599.51986 4.3907344 2.7925023 2.5007306 7.8789703 -599.51986 0 54700 -599.51986 -599.51986 -0.97421675 -2.1961227 0.31773085 -1.0442584 -599.51986 0 54800 -599.51986 -599.51986 -0.032112047 -0.86129887 0.65695092 0.10801181 -599.51986 0 54900 -599.51986 -599.51986 0.039111595 0.012383683 0.11857388 -0.013622775 -599.51986 0 55000 -599.51986 -599.51986 0.019910822 0.26837362 0.18304268 -0.39168383 -599.51986 0 55100 -599.51986 -599.51986 -0.088485065 -0.057545541 -0.10211806 -0.1057916 -599.51986 0 55200 -599.51986 -599.51986 -0.001569292 -0.0044936396 0.0040367377 -0.004250974 -599.51986 0 Loop time of 2.37719 on 1 procs for 870 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.511173909 -599.519860877 -599.519860877 Force two-norm initial, final = 3.51053 1.25153e-05 Force max component initial, final = 2.55557 7.60368e-06 Final line search alpha, max atom move = 1 7.60368e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 73.41 Neigh | 0.34549 | 0.34549 | 0.34549 | 0.0 | 14.53 Comm | 0.090059 | 0.090059 | 0.090059 | 0.0 | 3.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.04 Other | | 0.1955 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55200 -599.1488 -599.1488 1072.4365 975.47073 -693.45018 2935.2889 -599.1488 0 55300 -599.17781 -599.17781 -16.597819 -15.831182 -40.918605 6.956331 -599.17781 0 55400 -599.1785 -599.1785 -7.4880345 -16.19889 1.1701637 -7.4353775 -599.1785 0 55500 -599.17852 -599.17852 -0.29046587 0.1387575 -0.22832639 -0.78182872 -599.17852 0 55600 -599.17852 -599.17852 0.3232132 0.33852983 0.59239884 0.038710937 -599.17852 0 55700 -599.17852 -599.17852 0.0093677481 0.088205974 -0.01149818 -0.04860455 -599.17852 0 55800 -599.17852 -599.17852 -0.0053193818 -0.0035148257 -0.0071188414 -0.0053244782 -599.17852 0 55900 -599.17852 -599.17852 0.00013619565 0.00019032442 2.8304414e-05 0.00018995811 -599.17852 0 56000 -599.17852 -599.17852 -9.2674079e-08 -1.1523369e-07 -1.4500044e-07 -1.7788097e-08 -599.17852 0 56032 -599.17852 -599.17852 4.0040514e-09 -1.2446736e-09 -1.2189512e-08 2.5446339e-08 -599.17852 0 Loop time of 1.78317 on 1 procs for 832 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.148801064 -599.178517733 -599.178517733 Force two-norm initial, final = 5.52679 6.35133e-11 Force max component initial, final = 4.96774 4.30611e-11 Final line search alpha, max atom move = 1 4.30611e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3088 | 1.3088 | 1.3088 | 0.0 | 73.40 Neigh | 0.23124 | 0.23124 | 0.23124 | 0.0 | 12.97 Comm | 0.069002 | 0.069002 | 0.069002 | 0.0 | 3.87 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.05 Other | | 0.1729 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 173 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56032 -598.67178 -598.67178 1478.5735 793.25823 -493.45856 4135.9208 -598.67178 0 56100 -598.7245 -598.7245 9.8350001 63.024816 14.290417 -47.810233 -598.7245 0 56200 -598.72646 -598.72646 0.29977629 3.4333471 -4.8653521 2.3313338 -598.72646 0 56300 -598.72648 -598.72648 1.8708114 1.6690175 1.8688355 2.0745812 -598.72648 0 56400 -598.72648 -598.72648 -0.15840487 -3.2927523 -1.4013016 4.2188392 -598.72648 0 56500 -598.72648 -598.72648 -0.18097124 -0.23489893 0.75876478 -1.0667796 -598.72648 0 56600 -598.72648 -598.72648 -0.024740331 -0.05468045 0.022797425 -0.042337968 -598.72648 0 56700 -598.72648 -598.72648 0.00056200537 -0.003148173 0.0015601165 0.0032740727 -598.72648 0 56800 -598.72648 -598.72648 1.0538589e-06 8.6957354e-05 -7.8091905e-05 -5.7038725e-06 -598.72648 0 56900 -598.72648 -598.72648 2.1676081e-09 -2.858099e-08 -5.2207459e-09 4.0304561e-08 -598.72648 0 56924 -598.72648 -598.72648 -5.4438949e-09 -1.5914149e-08 -7.1422274e-09 6.7246915e-09 -598.72648 0 Loop time of 2.17473 on 1 procs for 892 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.671777402 -598.726480245 -598.726480245 Force two-norm initial, final = 7.41026 3.30295e-11 Force max component initial, final = 7.00224 2.69578e-11 Final line search alpha, max atom move = 1 2.69578e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6818 | 1.6818 | 1.6818 | 0.0 | 77.33 Neigh | 0.23481 | 0.23481 | 0.23481 | 0.0 | 10.80 Comm | 0.064 | 0.064 | 0.064 | 0.0 | 2.94 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Other | | 0.1928 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 182 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56924 -598.15105 -598.15105 1679.8981 551.0626 -320.56076 4809.1925 -598.15105 0 57000 -598.22056 -598.22056 -31.389577 11.172931 -28.293186 -77.048475 -598.22056 0 57100 -598.22197 -598.22197 1.5880553 -4.2789767 -2.9064209 11.949563 -598.22197 0 57200 -598.22199 -598.22199 1.7371228 1.4219339 1.6597551 2.1296794 -598.22199 0 57300 -598.22199 -598.22199 0.57240776 0.18073659 1.4066636 0.12982312 -598.22199 0 57400 -598.22199 -598.22199 -0.017557898 0.0062604622 0.02313959 -0.082073747 -598.22199 0 57500 -598.22199 -598.22199 -0.005328032 -0.0065403626 -0.0078745978 -0.0015691357 -598.22199 0 57567 -598.22199 -598.22199 0.0063290437 0.008660993 0.003263818 0.0070623202 -598.22199 0 Loop time of 1.73183 on 1 procs for 643 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.151054406 -598.221992861 -598.221992861 Force two-norm initial, final = 8.48602 1.98879e-05 Force max component initial, final = 8.14625 1.4681e-05 Final line search alpha, max atom move = 1 1.4681e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 61.59 Neigh | 0.45714 | 0.45714 | 0.45714 | 0.0 | 26.40 Comm | 0.073671 | 0.073671 | 0.073671 | 0.0 | 4.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1335 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 242 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57567 -597.63912 -597.63912 1737.9969 340.31473 -186.79541 5060.4715 -597.63912 0 57600 -597.70833 -597.70833 199.32534 671.08541 562.93199 -636.04137 -597.70833 0 57700 -597.71436 -597.71436 -0.084999145 -6.0541981 11.064844 -5.2656436 -597.71436 0 57800 -597.71453 -597.71453 -0.16807896 0.82492892 -1.5633517 0.23418594 -597.71453 0 57900 -597.71454 -597.71454 1.021378 1.0980312 -5.8033323 7.7694351 -597.71454 0 58000 -597.71454 -597.71454 0.027074616 -0.060965569 0.086888932 0.055300486 -597.71454 0 58100 -597.71454 -597.71454 -0.0062025294 -0.011179078 -0.014570258 0.0071417482 -597.71454 0 58158 -597.71454 -597.71454 0.052703562 0.070522224 0.051554899 0.036033564 -597.71454 0 Loop time of 1.77192 on 1 procs for 591 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.639115977 -597.714544103 -597.714544103 Force two-norm initial, final = 8.87438 0.000162171 Force max component initial, final = 8.57699 0.000119619 Final line search alpha, max atom move = 1 0.000119619 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 66.14 Neigh | 0.4262 | 0.4262 | 0.4262 | 0.0 | 24.05 Comm | 0.054327 | 0.054327 | 0.054327 | 0.0 | 3.07 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.04 Other | | 0.1186 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58158 -597.16609 -597.16609 1626.3294 96.274185 -104.07228 4886.7863 -597.16609 0 58200 -597.23275 -597.23275 -341.78687 -105.61756 -304.55269 -615.19037 -597.23275 0 58300 -597.23543 -597.23543 -7.4909842 -12.198617 -3.0802643 -7.1940711 -597.23543 0 58400 -597.23555 -597.23555 -2.1767572 -0.9344881 -1.7165111 -3.8792723 -597.23555 0 58500 -597.23558 -597.23558 2.5156467 1.8172836 4.1055379 1.6241187 -597.23558 0 58600 -597.23558 -597.23558 0.45443095 -0.1361271 0.41489075 1.0845292 -597.23558 0 58700 -597.23558 -597.23558 0.0017880393 -0.028807074 0.035028402 -0.00085720951 -597.23558 0 58800 -597.23558 -597.23558 -0.046225903 -0.071532393 -0.046783345 -0.02036197 -597.23558 0 58900 -597.23558 -597.23558 0.00025414247 0.0064080886 0.00026384848 -0.0059095096 -597.23558 0 59000 -597.23558 -597.23558 0.00056583708 -0.00011994432 0.0017921299 2.5325672e-05 -597.23558 0 59055 -597.23558 -597.23558 -0.00032799748 -0.00036830654 0.00018337875 -0.00079906464 -597.23558 0 Loop time of 2.71324 on 1 procs for 897 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.166094544 -597.235578414 -597.235578414 Force two-norm initial, final = 8.54929 1.53154e-06 Force max component initial, final = 8.28794 1.35513e-06 Final line search alpha, max atom move = 1 1.35513e-06 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0144 | 2.0144 | 2.0144 | 0.0 | 74.24 Neigh | 0.40997 | 0.40997 | 0.40997 | 0.0 | 15.11 Comm | 0.078681 | 0.078681 | 0.078681 | 0.0 | 2.90 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.04 Other | | 0.2089 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 220 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59055 -596.74283 -596.74283 1497.2469 -10.125132 -47.805357 4549.6712 -596.74283 0 59100 -596.79979 -596.79979 34.236344 68.591722 171.6103 -137.49299 -596.79979 0 59200 -596.80214 -596.80214 26.529088 -165.72163 0.86202637 244.44686 -596.80214 0 59300 -596.80226 -596.80226 -1.5660133 -5.6922562 -2.0305734 3.0247897 -596.80226 0 59400 -596.80227 -596.80227 -0.025989785 -0.18758045 -0.15099964 0.26061073 -596.80227 0 59500 -596.80227 -596.80227 0.86950734 0.23671794 0.4826844 1.8891197 -596.80227 0 59600 -596.80227 -596.80227 -0.026308362 0.32292276 -0.2390509 -0.16279694 -596.80227 0 59700 -596.80227 -596.80227 -0.021203072 -0.044504361 -0.02474651 0.0056416556 -596.80227 0 59800 -596.80227 -596.80227 -0.0022027447 -0.0020910071 -0.0024045595 -0.0021126676 -596.80227 0 59883 -596.80227 -596.80227 4.7296398e-06 1.3957433e-05 1.5659871e-05 -1.5428385e-05 -596.80227 0 Loop time of 1.92018 on 1 procs for 828 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.742826246 -596.802267659 -596.802267659 Force two-norm initial, final = 7.9526 6.23604e-08 Force max component initial, final = 7.72105 2.659e-08 Final line search alpha, max atom move = 1 2.659e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4347 | 1.4347 | 1.4347 | 0.0 | 74.72 Neigh | 0.2379 | 0.2379 | 0.2379 | 0.0 | 12.39 Comm | 0.089808 | 0.089808 | 0.089808 | 0.0 | 4.68 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.1566 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59883 -596.37417 -596.37417 1333.8154 -89.616208 -16.883681 4107.9461 -596.37417 0 59900 -596.41542 -596.41542 89.07582 48.738274 188.85078 29.638403 -596.41542 0 60000 -596.4219 -596.4219 23.450396 37.98553 24.013643 8.3520137 -596.4219 0 60100 -596.42203 -596.42203 0.90941871 2.1557485 2.8125916 -2.240084 -596.42203 0 60200 -596.42203 -596.42203 0.73712908 0.59544616 0.65620956 0.95973152 -596.42203 0 60300 -596.42204 -596.42204 -0.88795636 -1.7094803 -0.56962882 -0.38475993 -596.42204 0 60400 -596.42204 -596.42204 0.00041627292 -0.0021514417 0.0065002766 -0.0031000161 -596.42204 0 60500 -596.42204 -596.42204 0.0031255706 -0.0059440576 0.0023505528 0.012970217 -596.42204 0 60600 -596.42204 -596.42204 -2.3809096e-05 -0.0001192784 -8.9153094e-05 0.00013700421 -596.42204 0 60700 -596.42204 -596.42204 -1.0475783e-07 -2.1625688e-07 5.491692e-08 -1.5293352e-07 -596.42204 0 60768 -596.42204 -596.42204 -1.67712e-07 -3.9989682e-08 -1.5916295e-07 -3.0398338e-07 -596.42204 0 Loop time of 2.19519 on 1 procs for 885 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.374167412 -596.422035856 -596.422035856 Force two-norm initial, final = 7.17665 5.87259e-10 Force max component initial, final = 6.97563 5.16181e-10 Final line search alpha, max atom move = 1 5.16181e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6098 | 1.6098 | 1.6098 | 0.0 | 73.33 Neigh | 0.26743 | 0.26743 | 0.26743 | 0.0 | 12.18 Comm | 0.090977 | 0.090977 | 0.090977 | 0.0 | 4.14 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.2257 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60768 -596.05995 -596.05995 1137.835 -140.813 -2.349785 3556.6679 -596.05995 0 60800 -596.09336 -596.09336 -40.310084 7.0695686 -292.27652 164.27669 -596.09336 0 60900 -596.0962 -596.0962 -8.0214933 -16.917611 8.9906149 -16.137484 -596.0962 0 61000 -596.09627 -596.09627 -3.4574039 -3.5216549 -3.7205169 -3.1300398 -596.09627 0 61100 -596.09627 -596.09627 -6.7282228 -11.804542 2.5111958 -10.891322 -596.09627 0 61200 -596.09628 -596.09628 -0.1655581 0.093491594 -0.47696616 -0.11319975 -596.09628 0 61300 -596.09628 -596.09628 -0.034597853 -0.0041437532 -0.041211651 -0.058438156 -596.09628 0 61400 -596.09628 -596.09628 0.036117219 0.058101993 0.073257922 -0.023008259 -596.09628 0 61500 -596.09628 -596.09628 0.016828355 -0.062068599 -0.011853384 0.12440705 -596.09628 0 61600 -596.09628 -596.09628 1.9427168e-05 4.8629217e-05 5.7516073e-05 -4.7863785e-05 -596.09628 0 61700 -596.09628 -596.09628 6.1338445e-07 1.0802251e-06 1.517861e-07 6.0814212e-07 -596.09628 0 61800 -596.09628 -596.09628 1.629339e-08 2.3038578e-08 -1.3904794e-09 2.7232072e-08 -596.09628 0 61806 -596.09628 -596.09628 1.2885601e-08 2.2304713e-08 1.2437864e-08 3.9142261e-09 -596.09628 0 Loop time of 1.99349 on 1 procs for 1038 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.059953607 -596.096275473 -596.096275473 Force two-norm initial, final = 6.21687 5.39623e-11 Force max component initial, final = 6.04291 3.79177e-11 Final line search alpha, max atom move = 1 3.79177e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 75.42 Neigh | 0.22229 | 0.22229 | 0.22229 | 0.0 | 11.15 Comm | 0.071866 | 0.071866 | 0.071866 | 0.0 | 3.61 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.06 Other | | 0.1945 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61806 -595.79687 -595.79687 945.46099 -171.61806 6.4100246 3001.591 -595.79687 0 61900 -595.82289 -595.82289 -6.9387489 -2.2846631 -18.769899 0.23831564 -595.82289 0 62000 -595.82308 -595.82308 -5.0075741 26.280895 -16.79607 -24.507548 -595.82308 0 62100 -595.82309 -595.82309 0.57081035 2.1166449 -0.46645871 0.062244873 -595.82309 0 62200 -595.82309 -595.82309 0.67361695 0.40191963 0.44248916 1.1764421 -595.82309 0 62278 -595.82309 -595.82309 -0.14836423 -0.18427104 -0.068196701 -0.19262495 -595.82309 0 Loop time of 1.32397 on 1 procs for 472 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.796871162 -595.823088472 -595.823088472 Force two-norm initial, final = 5.25086 0.000503902 Force max component initial, final = 5.10236 0.000327441 Final line search alpha, max atom move = 1 0.000327441 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91468 | 0.91468 | 0.91468 | 0.0 | 69.09 Neigh | 0.24791 | 0.24791 | 0.24791 | 0.0 | 18.73 Comm | 0.055852 | 0.055852 | 0.055852 | 0.0 | 4.22 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.04 Other | | 0.1049 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62278 -595.58207 -595.58207 760.97383 -181.76774 2.870663 2461.8186 -595.58207 0 62300 -595.59788 -595.59788 -20.505016 -96.305389 35.603923 -0.81358097 -595.59788 0 62400 -595.59988 -595.59988 -14.243616 -7.9490185 -38.652171 3.8703417 -595.59988 0 62500 -595.59993 -595.59993 -0.35978815 0.9760395 0.66529745 -2.7207014 -595.59993 0 62600 -595.59993 -595.59993 -3.6799761 -2.3639231 -0.822979 -7.8530263 -595.59993 0 62700 -595.59993 -595.59993 0.018220635 0.025764964 0.022320352 0.0065765884 -595.59993 0 62754 -595.59993 -595.59993 0.066944925 0.13636527 0.074156825 -0.0096873221 -595.59993 0 Loop time of 1.09845 on 1 procs for 476 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.58207095 -595.59993499 -595.59993499 Force two-norm initial, final = 4.31078 0.000266023 Force max component initial, final = 4.18662 0.000231998 Final line search alpha, max atom move = 1 0.000231998 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7633 | 0.7633 | 0.7633 | 0.0 | 69.49 Neigh | 0.20487 | 0.20487 | 0.20487 | 0.0 | 18.65 Comm | 0.033921 | 0.033921 | 0.033921 | 0.0 | 3.09 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.05 Other | | 0.0957 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62754 -595.41296 -595.41296 597.66061 -160.08239 9.0209318 1944.0433 -595.41296 0 62800 -595.42346 -595.42346 28.987322 -0.32665219 42.685068 44.603549 -595.42346 0 62900 -595.42424 -595.42424 -7.1915848 -5.4612873 -9.3627282 -6.7507389 -595.42424 0 63000 -595.42425 -595.42425 0.23163587 -1.5608249 0.60283175 1.6529008 -595.42425 0 63100 -595.42426 -595.42426 -0.15528067 -0.3450331 0.41150685 -0.53231577 -595.42426 0 63200 -595.42426 -595.42426 0.053921659 0.043805468 -0.13461574 0.25257525 -595.42426 0 63300 -595.42426 -595.42426 -5.9454926e-05 -0.00017039908 0.00018259285 -0.00019055855 -595.42426 0 63400 -595.42426 -595.42426 1.6402276e-05 -2.8975017e-05 2.4414846e-05 5.3767e-05 -595.42426 0 63500 -595.42426 -595.42426 1.1578156e-05 9.7421427e-06 1.1888903e-05 1.3103421e-05 -595.42426 0 63552 -595.42426 -595.42426 5.7856166e-08 -2.0801435e-07 1.1158853e-08 3.70424e-07 -595.42426 0 Loop time of 1.72072 on 1 procs for 798 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.412964521 -595.424255859 -595.424255859 Force two-norm initial, final = 3.40604 7.24709e-10 Force max component initial, final = 3.30727 6.3018e-10 Final line search alpha, max atom move = 1 6.3018e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 75.82 Neigh | 0.20843 | 0.20843 | 0.20843 | 0.0 | 12.11 Comm | 0.057373 | 0.057373 | 0.057373 | 0.0 | 3.33 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.1491 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63552 -595.28692 -595.28692 446.55253 -117.14011 7.2481307 1449.5496 -595.28692 0 63600 -595.29298 -595.29298 -61.358486 -22.856472 -95.686616 -65.532372 -595.29298 0 63700 -595.29327 -595.29327 -0.15043162 -1.1364022 0.5323698 0.15273753 -595.29327 0 63800 -595.29327 -595.29327 -3.0939453 -6.2668124 0.95211207 -3.9671355 -595.29327 0 63900 -595.29327 -595.29327 -1.3486995 -1.1658912 -2.148138 -0.73206949 -595.29327 0 64000 -595.29327 -595.29327 -0.013746383 -0.044042217 -0.051880642 0.054683708 -595.29327 0 64100 -595.29327 -595.29327 0.0022306412 0.023708996 -0.0036391266 -0.013377946 -595.29327 0 64200 -595.29327 -595.29327 -0.010294159 -0.059046807 0.064945018 -0.036780689 -595.29327 0 64205 -595.29327 -595.29327 0.025939213 0.034931811 0.042127931 0.00075789544 -595.29327 0 Loop time of 1.59002 on 1 procs for 653 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.286916874 -595.29327423 -595.29327423 Force two-norm initial, final = 2.539 0.000104902 Force max component initial, final = 2.46674 7.17046e-05 Final line search alpha, max atom move = 1 7.17046e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 69.22 Neigh | 0.27916 | 0.27916 | 0.27916 | 0.0 | 17.56 Comm | 0.057944 | 0.057944 | 0.057944 | 0.0 | 3.64 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.04 Other | | 0.1515 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64205 -595.20236 -595.20236 286.34028 -94.59144 8.0877015 945.52458 -595.20236 0 64300 -595.20516 -595.20516 16.108252 13.141343 23.783044 11.400369 -595.20516 0 64400 -595.2052 -595.2052 0.96262862 -1.0174098 3.9376244 -0.032328759 -595.2052 0 64500 -595.2052 -595.2052 -0.052615919 0.10806696 -0.17989305 -0.086021659 -595.2052 0 64600 -595.2052 -595.2052 -0.3133533 -0.39606144 -0.056090376 -0.48790808 -595.2052 0 64700 -595.2052 -595.2052 0.087413896 0.18816737 0.11255426 -0.038479943 -595.2052 0 64757 -595.2052 -595.2052 -0.00096453893 0.012324262 -0.0080143343 -0.0072035448 -595.2052 0 Loop time of 1.21348 on 1 procs for 552 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.202357397 -595.20520014 -595.20520014 Force two-norm initial, final = 1.66082 2.96594e-05 Force max component initial, final = 1.60938 2.09806e-05 Final line search alpha, max atom move = 1 2.09806e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90931 | 0.90931 | 0.90931 | 0.0 | 74.93 Neigh | 0.14562 | 0.14562 | 0.14562 | 0.0 | 12.00 Comm | 0.041551 | 0.041551 | 0.041551 | 0.0 | 3.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.1162 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51691 ave 51691 max 51691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51691 Ave neighs/atom = 445.612 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64757 -595.15796 -595.15796 152.8845 -49.16754 3.3556438 504.46541 -595.15796 0 64800 -595.15871 -595.15871 -2.348396 -15.385164 14.086588 -5.7466127 -595.15871 0 64900 -595.15876 -595.15876 4.4851345 -8.3500503 17.109947 4.6955063 -595.15876 0 65000 -595.15876 -595.15876 -0.93621169 -2.0244805 -1.9669662 1.1828117 -595.15876 0 65100 -595.15876 -595.15876 -0.0062756862 -0.004618051 -0.0045121854 -0.0096968222 -595.15876 0 65139 -595.15876 -595.15876 -0.0019485634 -0.012095057 0.029575256 -0.023325889 -595.15876 0 Loop time of 0.99909 on 1 procs for 382 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.157956362 -595.158760717 -595.158760717 Force two-norm initial, final = 0.885189 6.76108e-05 Force max component initial, final = 0.858781 5.03513e-05 Final line search alpha, max atom move = 1 5.03513e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67202 | 0.67202 | 0.67202 | 0.0 | 67.26 Neigh | 0.17299 | 0.17299 | 0.17299 | 0.0 | 17.31 Comm | 0.055236 | 0.055236 | 0.055236 | 0.0 | 5.53 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.04 Other | | 0.09829 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65139 -595.15303 -595.15303 19.12161 12.025585 -17.363091 62.702336 -595.15303 0 65200 -595.15304 -595.15304 0.97281974 1.2822189 0.53370028 1.10254 -595.15304 0 65300 -595.15304 -595.15304 -0.18999318 0.44650759 -0.38464019 -0.63184692 -595.15304 0 65400 -595.15304 -595.15304 -0.37986229 -0.18405654 -0.58536023 -0.37017009 -595.15304 0 65500 -595.15304 -595.15304 -0.5195462 -2.1714472 0.36378616 0.24902241 -595.15304 0 65600 -595.15304 -595.15304 0.00021732802 0.001237528 -0.003341172 0.002755628 -595.15304 0 65700 -595.15304 -595.15304 -4.4686034e-06 -1.6697152e-05 4.7811015e-05 -4.4519673e-05 -595.15304 0 65800 -595.15304 -595.15304 -8.1243903e-08 -7.0438918e-08 -9.5958342e-07 7.8629063e-07 -595.15304 0 65900 -595.15304 -595.15304 2.0954583e-09 9.66339e-09 4.814524e-09 -8.1915393e-09 -595.15304 0 65940 -595.15304 -595.15304 -8.37321e-10 1.6661062e-09 3.0022295e-09 -7.1802987e-09 -595.15304 0 Loop time of 1.51202 on 1 procs for 801 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.153030606 -595.153043244 -595.153043244 Force two-norm initial, final = 0.115243 1.55728e-11 Force max component initial, final = 0.10675 1.22244e-11 Final line search alpha, max atom move = 1 1.22244e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 83.58 Neigh | 0.042527 | 0.042527 | 0.042527 | 0.0 | 2.81 Comm | 0.046635 | 0.046635 | 0.046635 | 0.0 | 3.08 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.06 Other | | 0.1579 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65940 -595.18721 -595.18721 -113.41035 32.203953 -1.7970365 -370.63797 -595.18721 0 66000 -595.18764 -595.18764 0.15786901 -36.581039 -13.553265 50.607911 -595.18764 0 66100 -595.18765 -595.18765 -0.86415379 1.8796495 -1.9177887 -2.5543222 -595.18765 0 66200 -595.18765 -595.18765 0.8391422 0.22872875 1.9867415 0.30195636 -595.18765 0 66300 -595.18765 -595.18765 -0.37604153 -0.36535634 0.29116583 -1.0539341 -595.18765 0 66400 -595.18765 -595.18765 0.0010051461 0.0057408902 -0.0085969901 0.0058715382 -595.18765 0 66500 -595.18765 -595.18765 -0.0013579562 0.0042412899 -0.0047650902 -0.0035500683 -595.18765 0 66594 -595.18765 -595.18765 2.9173668e-05 0.00060716294 -0.00027064294 -0.00024899899 -595.18765 0 Loop time of 1.35331 on 1 procs for 654 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.187209203 -595.187654648 -595.187654648 Force two-norm initial, final = 0.649484 1.74508e-06 Force max component initial, final = 0.631015 1.03363e-06 Final line search alpha, max atom move = 1 1.03363e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99476 | 0.99476 | 0.99476 | 0.0 | 73.51 Neigh | 0.18893 | 0.18893 | 0.18893 | 0.0 | 13.96 Comm | 0.063265 | 0.063265 | 0.063265 | 0.0 | 4.67 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.1055 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66594 -595.26131 -595.26131 -246.80485 60.266739 -13.604686 -787.07661 -595.26131 0 66600 -595.26271 -595.26271 -14.039522 8.8778365 -58.147043 7.1506404 -595.26271 0 66700 -595.26337 -595.26337 -44.245917 -95.526129 21.29137 -58.502992 -595.26337 0 66800 -595.26339 -595.26339 3.0576169 1.7969213 3.6315383 3.7443913 -595.26339 0 66900 -595.26339 -595.26339 0.044429151 0.050883187 0.29865688 -0.21625262 -595.26339 0 67000 -595.26339 -595.26339 -0.012154114 0.0049284992 0.061536581 -0.10292742 -595.26339 0 67100 -595.26339 -595.26339 -0.00055296691 -0.0010394918 -0.0038049528 0.0031855439 -595.26339 0 67165 -595.26339 -595.26339 9.6175433e-05 7.5829442e-05 0.00010276956 0.0001099273 -595.26339 0 Loop time of 1.52341 on 1 procs for 571 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.26130781 -595.263387182 -595.263387182 Force two-norm initial, final = 1.37903 2.96836e-07 Force max component initial, final = 1.33993 1.8714e-07 Final line search alpha, max atom move = 1 1.8714e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 75.82 Neigh | 0.14547 | 0.14547 | 0.14547 | 0.0 | 9.55 Comm | 0.080672 | 0.080672 | 0.080672 | 0.0 | 5.30 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.04 Other | | 0.1415 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67165 -595.37685 -595.37685 -371.10164 103.1213 -13.239345 -1203.1869 -595.37685 0 67200 -595.38129 -595.38129 -109.62309 -146.38852 -231.73402 49.253281 -595.38129 0 67300 -595.38175 -595.38175 -27.03252 -22.953783 -46.199388 -11.94439 -595.38175 0 67400 -595.38177 -595.38177 1.888889 4.0396394 4.6668748 -3.0398472 -595.38177 0 67500 -595.38177 -595.38177 0.11338235 0.11971248 0.037447697 0.18298689 -595.38177 0 67600 -595.38178 -595.38178 -0.052320574 -0.034633468 -0.12923771 0.0069094527 -595.38178 0 67693 -595.38178 -595.38178 0.088415163 0.092463959 0.13619562 0.036585911 -595.38178 0 Loop time of 1.23004 on 1 procs for 528 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.376846587 -595.381775034 -595.381775034 Force two-norm initial, final = 2.10903 0.000313463 Force max component initial, final = 2.04804 0.000231788 Final line search alpha, max atom move = 1 0.000231788 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8097 | 0.8097 | 0.8097 | 0.0 | 65.83 Neigh | 0.22318 | 0.22318 | 0.22318 | 0.0 | 18.14 Comm | 0.095893 | 0.095893 | 0.095893 | 0.0 | 7.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.1005 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51840 ave 51840 max 51840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51840 Ave neighs/atom = 446.897 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67693 -595.53521 -595.53521 -503.58522 121.97527 -9.3383719 -1623.3926 -595.53521 0 67700 -595.54128 -595.54128 67.571897 82.162099 61.549602 59.00399 -595.54128 0 67800 -595.54423 -595.54423 25.763922 61.174836 -20.606112 36.72304 -595.54423 0 67900 -595.54428 -595.54428 1.2340388 3.6981998 0.89742936 -0.89351277 -595.54428 0 68000 -595.54428 -595.54428 -0.81576671 -0.88261444 -0.22415525 -1.3405304 -595.54428 0 68100 -595.54428 -595.54428 0.063644791 0.054223703 0.082434912 0.054275757 -595.54428 0 68200 -595.54428 -595.54428 0.0059163849 0.0096019004 0.00045608112 0.0076911732 -595.54428 0 68283 -595.54428 -595.54428 -0.016899541 -0.017546976 -0.026404279 -0.0067473696 -595.54428 0 Loop time of 1.64368 on 1 procs for 590 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.535213363 -595.54428246 -595.54428246 Force two-norm initial, final = 2.84235 5.54468e-05 Force max component initial, final = 2.76276 4.49249e-05 Final line search alpha, max atom move = 1 4.49249e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 73.31 Neigh | 0.18602 | 0.18602 | 0.18602 | 0.0 | 11.32 Comm | 0.061642 | 0.061642 | 0.061642 | 0.0 | 3.75 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.1902 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68283 -595.73869 -595.73869 -625.88024 147.11304 0.97974213 -2025.7335 -595.73869 0 68300 -595.7511 -595.7511 88.778645 140.53385 260.38051 -134.57842 -595.7511 0 68400 -595.75305 -595.75305 9.64648 2.3222283 43.645625 -17.028413 -595.75305 0 68500 -595.75314 -595.75314 31.021066 -6.0516971 57.549165 41.565732 -595.75314 0 68600 -595.75314 -595.75314 -3.2815277 -5.6494447 -5.1741635 0.97902525 -595.75314 0 68700 -595.75315 -595.75315 -0.75084094 1.4580886 -4.0435926 0.3329811 -595.75315 0 68800 -595.75315 -595.75315 0.086841964 -0.16799653 0.16419478 0.26432764 -595.75315 0 68900 -595.75315 -595.75315 0.093155973 -0.3122907 0.4757652 0.11599342 -595.75315 0 69000 -595.75315 -595.75315 0.27007175 0.36109742 0.36221564 0.086902184 -595.75315 0 69100 -595.75315 -595.75315 -0.1189473 -0.064746584 -0.12583878 -0.16625654 -595.75315 0 69200 -595.75315 -595.75315 0.022735622 -0.02645476 0.063149108 0.031512517 -595.75315 0 69300 -595.75315 -595.75315 -0.035427255 -0.0078067259 -0.075269918 -0.02320512 -595.75315 0 69400 -595.75315 -595.75315 0.00091012743 0.007824271 0.00079924556 -0.0058931343 -595.75315 0 69500 -595.75315 -595.75315 -2.961777e-05 4.1618157e-05 7.4574461e-07 -0.00013121721 -595.75315 0 69548 -595.75315 -595.75315 -1.5325447e-08 4.6325871e-07 -1.6694004e-07 -3.4229501e-07 -595.75315 0 Loop time of 2.76369 on 1 procs for 1265 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.738693714 -595.753145376 -595.753145376 Force two-norm initial, final = 3.54658 2.89856e-09 Force max component initial, final = 3.44654 7.87885e-10 Final line search alpha, max atom move = 1 7.87885e-10 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1297 | 2.1297 | 2.1297 | 0.0 | 77.06 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 11.66 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 3.67 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.05 Other | | 0.2088 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 236 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69548 -595.99012 -595.99012 -763.77874 147.51616 -11.223932 -2427.6284 -595.99012 0 69600 -596.01003 -596.01003 -18.92102 16.613186 -66.775183 -6.6010646 -596.01003 0 69700 -596.01129 -596.01129 0.78295109 -64.198731 81.165278 -14.617693 -596.01129 0 69800 -596.01135 -596.01135 -0.98819297 -10.59325 -2.11404 9.7427107 -596.01135 0 69900 -596.01135 -596.01135 -0.13475254 -0.026730147 0.015951768 -0.39347923 -596.01135 0 70000 -596.01135 -596.01135 0.56171862 0.044856377 0.82136827 0.81893122 -596.01135 0 70100 -596.01135 -596.01135 -0.28154036 -0.2047109 -0.49408776 -0.1458224 -596.01135 0 70200 -596.01135 -596.01135 -0.18716775 -0.20326 -0.13622504 -0.22201821 -596.01135 0 70300 -596.01135 -596.01135 -0.02078949 -0.026282949 -0.047850543 0.011765021 -596.01135 0 70400 -596.01135 -596.01135 -0.035706378 -0.024902283 -0.024341997 -0.057874853 -596.01135 0 70500 -596.01135 -596.01135 -0.0029502154 -0.003945261 0.017160617 -0.022066002 -596.01135 0 70600 -596.01135 -596.01135 0.00038061418 0.0037676474 0.00029675801 -0.0029225629 -596.01135 0 70700 -596.01135 -596.01135 1.1605625e-07 9.2169486e-08 -1.441607e-08 2.7041533e-07 -596.01135 0 70758 -596.01135 -596.01135 -2.0609289e-08 -6.9673887e-08 -3.3404586e-09 1.1186478e-08 -596.01135 0 Loop time of 2.58869 on 1 procs for 1210 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.990116736 -596.011351881 -596.011351881 Force two-norm initial, final = 4.24738 1.24769e-10 Force max component initial, final = 4.12891 1.18447e-10 Final line search alpha, max atom move = 1 1.18447e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0124 | 2.0124 | 2.0124 | 0.0 | 77.74 Neigh | 0.21969 | 0.21969 | 0.21969 | 0.0 | 8.49 Comm | 0.099022 | 0.099022 | 0.099022 | 0.0 | 3.83 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.05 Other | | 0.256 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70758 -596.29227 -596.29227 -893.80723 134.8155 1.4652123 -2817.7024 -596.29227 0 70800 -596.31934 -596.31934 -32.379823 -61.773024 -64.97115 29.604704 -596.31934 0 70900 -596.32149 -596.32149 18.356238 34.8816 -15.178345 35.365461 -596.32149 0 71000 -596.32152 -596.32152 1.1112533 1.6112253 1.1811366 0.54139791 -596.32152 0 71100 -596.32152 -596.32152 4.5486093 -10.745371 11.495457 12.895742 -596.32152 0 71200 -596.32152 -596.32152 -0.063038231 0.15248811 -0.099639865 -0.24196294 -596.32152 0 71300 -596.32152 -596.32152 0.15888998 0.19142151 0.19939573 0.085852709 -596.32152 0 71400 -596.32152 -596.32152 -0.016018176 -0.17154608 -0.0653557 0.18884725 -596.32152 0 71500 -596.32152 -596.32152 0.027902214 0.012390927 0.039728206 0.031587508 -596.32152 0 71600 -596.32152 -596.32152 2.4442293e-05 -5.4199411e-05 2.8207224e-05 9.9319066e-05 -596.32152 0 71636 -596.32152 -596.32152 0.00019132104 0.00022093235 0.00045627889 -0.00010324813 -596.32152 0 Loop time of 2.47413 on 1 procs for 878 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.292273645 -596.32152477 -596.32152477 Force two-norm initial, final = 4.92705 8.81986e-07 Force max component initial, final = 4.79037 7.75391e-07 Final line search alpha, max atom move = 1 7.75391e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6494 | 1.6494 | 1.6494 | 0.0 | 66.67 Neigh | 0.41442 | 0.41442 | 0.41442 | 0.0 | 16.75 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 4.23 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.04 Other | | 0.3046 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 212 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71636 -596.64697 -596.64697 -1030.145 93.201241 7.3827891 -3191.0191 -596.64697 0 71700 -596.6844 -596.6844 -69.219629 -160.55466 -79.109201 32.004977 -596.6844 0 71800 -596.68541 -596.68541 -46.26183 -71.110597 -75.728823 8.0539312 -596.68541 0 71900 -596.68544 -596.68544 -3.7307016 -1.8310962 -7.3020374 -2.0589711 -596.68544 0 72000 -596.68544 -596.68544 -0.15086417 -3.0214892 2.7953471 -0.2264504 -596.68544 0 72100 -596.68544 -596.68544 0.00088790403 0.0072065401 -0.0024467427 -0.0020960853 -596.68544 0 72200 -596.68544 -596.68544 -9.2776873e-06 -0.00017452039 -9.9337558e-05 0.00024602489 -596.68544 0 72300 -596.68544 -596.68544 2.0553194e-05 8.2684289e-05 0.0002821125 -0.00030313721 -596.68544 0 72400 -596.68544 -596.68544 2.4915457e-08 -3.5117795e-07 5.7576143e-08 3.6834818e-07 -596.68544 0 72405 -596.68544 -596.68544 -2.3045068e-06 -2.3589016e-06 -1.6213e-06 -2.9333189e-06 -596.68544 0 Loop time of 1.96967 on 1 procs for 769 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.646973594 -596.68544361 -596.68544361 Force two-norm initial, final = 5.57665 6.98727e-09 Force max component initial, final = 5.42246 4.98462e-09 Final line search alpha, max atom move = 1 4.98462e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 73.99 Neigh | 0.25615 | 0.25615 | 0.25615 | 0.0 | 13.00 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 5.52 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.04 Other | | 0.1465 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72405 -597.05494 -597.05494 -1154.2165 33.733256 27.614022 -3523.9967 -597.05494 0 72500 -597.1025 -597.1025 -26.609435 -97.764223 -11.108094 29.044011 -597.1025 0 72600 -597.10293 -597.10293 -0.9931238 2.1869758 -1.3255828 -3.8407643 -597.10293 0 72700 -597.10294 -597.10294 -0.650815 0.45062238 7.0105291 -9.4135965 -597.10294 0 72800 -597.10294 -597.10294 0.085282888 0.071505704 0.15497577 0.02936719 -597.10294 0 72900 -597.10294 -597.10294 0.099394219 0.1219667 0.097709596 0.078506364 -597.10294 0 73000 -597.10294 -597.10294 0.033677651 0.038140503 0.044499654 0.018392797 -597.10294 0 73100 -597.10294 -597.10294 0.040969312 0.10699643 0.0859502 -0.070038699 -597.10294 0 73200 -597.10294 -597.10294 -0.0018632341 -0.012201612 -0.0032721063 0.0098840163 -597.10294 0 73300 -597.10294 -597.10294 -0.00049910666 -0.00035972537 -0.00013005832 -0.0010075363 -597.10294 0 73400 -597.10294 -597.10294 -0.00026888904 -0.00022151988 -0.00022707193 -0.00035807532 -597.10294 0 73500 -597.10294 -597.10294 1.4456288e-06 5.2502575e-05 -2.798401e-05 -2.0181679e-05 -597.10294 0 73600 -597.10294 -597.10294 -1.3944928e-09 -1.2837048e-09 -9.4842455e-09 6.584472e-09 -597.10294 0 73627 -597.10294 -597.10294 1.1122845e-07 1.3033427e-07 7.2124086e-08 1.3122698e-07 -597.10294 0 Loop time of 2.71448 on 1 procs for 1222 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.054942566 -597.102940575 -597.102940575 Force two-norm initial, final = 6.15773 3.51993e-10 Force max component initial, final = 5.98503 2.22877e-10 Final line search alpha, max atom move = 1 2.22877e-10 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0503 | 2.0503 | 2.0503 | 0.0 | 75.53 Neigh | 0.29712 | 0.29712 | 0.29712 | 0.0 | 10.95 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 4.73 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.06 Other | | 0.2367 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 232 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73627 -597.51201 -597.51201 -1265.7841 -66.945568 57.136385 -3787.5432 -597.51201 0 73700 -597.56695 -597.56695 -52.182591 -85.510847 -68.938197 -2.098729 -597.56695 0 73800 -597.56867 -597.56867 -20.322562 -1.7004639 4.8824137 -64.149635 -597.56867 0 73900 -597.56876 -597.56876 -14.721737 -6.2137019 -22.01415 -15.937358 -597.56876 0 74000 -597.56876 -597.56876 1.5553682 -6.8886253 12.820175 -1.2654452 -597.56876 0 74100 -597.56877 -597.56877 0.40615976 -2.1248879 0.98146214 2.361905 -597.56877 0 74200 -597.56877 -597.56877 0.030850614 -0.32324489 0.39075787 0.025038856 -597.56877 0 74300 -597.56877 -597.56877 -0.4263088 -1.4197141 0.69447718 -0.55368944 -597.56877 0 74400 -597.56877 -597.56877 0.0029393625 0.018067475 -0.001529957 -0.0077194304 -597.56877 0 74500 -597.56877 -597.56877 0.0011986137 -0.00080501921 -0.00029961151 0.0047004718 -597.56877 0 74600 -597.56877 -597.56877 4.3365953e-05 6.5398592e-05 5.7607149e-05 7.092119e-06 -597.56877 0 74700 -597.56877 -597.56877 2.9420588e-08 -6.0201576e-08 6.4679881e-08 8.378346e-08 -597.56877 0 74747 -597.56877 -597.56877 -3.2980902e-08 -1.1183766e-07 1.7441884e-07 -1.6152388e-07 -597.56877 0 Loop time of 2.45161 on 1 procs for 1120 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.512006088 -597.568765703 -597.568765703 Force two-norm initial, final = 6.62102 4.47477e-10 Force max component initial, final = 6.42882 2.95884e-10 Final line search alpha, max atom move = 1 2.95884e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.81 | 1.81 | 1.81 | 0.0 | 73.83 Neigh | 0.32657 | 0.32657 | 0.32657 | 0.0 | 13.32 Comm | 0.099773 | 0.099773 | 0.099773 | 0.0 | 4.07 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.06 Other | | 0.2135 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 Neighbor list builds = 225 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74747 -598.00659 -598.00659 -1329.8266 -189.31352 120.17044 -3920.3367 -598.00659 0 74800 -598.0649 -598.0649 -305.28922 -427.34389 -182.18527 -306.33849 -598.0649 0 74900 -598.06871 -598.06871 -30.164463 -106.90691 -20.739584 37.153107 -598.06871 0 75000 -598.06892 -598.06892 3.1671308 14.31307 9.4959669 -14.307645 -598.06892 0 75100 -598.06894 -598.06894 2.4336574 2.630822 8.2824805 -3.6123303 -598.06894 0 75200 -598.06894 -598.06894 0.060969045 -0.66627092 0.21543274 0.63374532 -598.06894 0 75300 -598.06894 -598.06894 -1.3817527 -3.9165486 0.99137671 -1.2200861 -598.06894 0 75400 -598.06894 -598.06894 0.027296876 -0.19314725 0.19393342 0.081104454 -598.06894 0 75500 -598.06894 -598.06894 0.17973073 -0.47662356 -0.31196711 1.3277829 -598.06894 0 75600 -598.06894 -598.06894 0.0075845453 0.013030578 -0.0051429963 0.014866054 -598.06894 0 75700 -598.06894 -598.06894 -0.00029507408 -0.0015176151 0.00018737117 0.00044502174 -598.06894 0 75800 -598.06894 -598.06894 -2.2643658e-07 -1.1815225e-07 -1.1542853e-07 -4.4572896e-07 -598.06894 0 75900 -598.06894 -598.06894 -3.6616501e-08 -1.4972235e-08 -4.7623798e-08 -4.725347e-08 -598.06894 0 75946 -598.06894 -598.06894 -2.614359e-08 -2.5139924e-08 -1.2334746e-08 -4.0956099e-08 -598.06894 0 Loop time of 2.90593 on 1 procs for 1199 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.006589069 -598.068940446 -598.068940446 Force two-norm initial, final = 6.86471 8.88776e-11 Force max component initial, final = 6.65004 6.94788e-11 Final line search alpha, max atom move = 1 6.94788e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9975 | 1.9975 | 1.9975 | 0.0 | 68.74 Neigh | 0.51013 | 0.51013 | 0.51013 | 0.0 | 17.55 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 3.92 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.05 Other | | 0.2825 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 334 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75946 -598.51462 -598.51462 -1344.1346 -361.16105 200.28198 -3871.5249 -598.51462 0 76000 -598.57332 -598.57332 264.31357 465.73789 203.29006 123.91276 -598.57332 0 76100 -598.57637 -598.57637 -50.928641 -40.044439 -32.91611 -79.825374 -598.57637 0 76200 -598.57643 -598.57643 -0.9506569 -1.561922 -2.2127782 0.92272942 -598.57643 0 76300 -598.57644 -598.57644 -1.8328693 -2.3916727 3.7551754 -6.8621105 -598.57644 0 76400 -598.57644 -598.57644 -2.262528 -3.7084167 0.12863674 -3.2078039 -598.57644 0 76500 -598.57644 -598.57644 -0.097330977 -0.03357774 -0.21940776 -0.039007427 -598.57644 0 76600 -598.57644 -598.57644 0.15694376 0.18482663 0.22179414 0.064210496 -598.57644 0 76700 -598.57644 -598.57644 0.0016578047 0.024278849 -0.010470414 -0.0088350207 -598.57644 0 76785 -598.57644 -598.57644 -0.0038398676 0.0075502275 -0.01769744 -0.0013723898 -598.57644 0 Loop time of 1.8958 on 1 procs for 839 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.514621742 -598.576439214 -598.576439214 Force two-norm initial, final = 6.80682 3.32926e-05 Force max component initial, final = 6.56304 2.99826e-05 Final line search alpha, max atom move = 1 2.99826e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3036 | 1.3036 | 1.3036 | 0.0 | 68.76 Neigh | 0.35604 | 0.35604 | 0.35604 | 0.0 | 18.78 Comm | 0.071124 | 0.071124 | 0.071124 | 0.0 | 3.75 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.1637 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 260 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76785 -598.99519 -598.99519 -1239.7241 -559.20251 348.47804 -3508.4478 -598.99519 0 76800 -599.03651 -599.03651 -143.07778 16.414488 -13.652467 -431.99535 -599.03651 0 76900 -599.04661 -599.04661 -20.235484 34.057548 37.260803 -132.0248 -599.04661 0 77000 -599.04695 -599.04695 5.2491508 56.927348 -28.19259 -12.987305 -599.04695 0 77100 -599.04698 -599.04698 0.40905952 0.60106683 -0.15398819 0.78009991 -599.04698 0 77200 -599.04699 -599.04699 0.42182304 0.12921432 -1.1605744 2.2968292 -599.04699 0 77300 -599.04699 -599.04699 -0.037198725 -0.036749929 -0.0489574 -0.025888846 -599.04699 0 77400 -599.04699 -599.04699 -0.01211413 -0.016542979 -0.014113701 -0.0056857109 -599.04699 0 77500 -599.04699 -599.04699 -0.0001750887 7.8797261e-05 -0.00012875568 -0.00047530769 -599.04699 0 77600 -599.04699 -599.04699 -0.00010075801 -3.6766827e-05 -0.00016173111 -0.0001037761 -599.04699 0 77700 -599.04699 -599.04699 -1.1365272e-07 -2.8138916e-07 3.8540835e-07 -4.4497734e-07 -599.04699 0 77800 -599.04699 -599.04699 1.3425373e-09 6.8216961e-09 -2.5723599e-09 -2.2172445e-10 -599.04699 0 77824 -599.04699 -599.04699 1.9902448e-08 2.8323439e-08 -1.0961158e-09 3.2480022e-08 -599.04699 0 Loop time of 2.74845 on 1 procs for 1039 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.995189625 -599.046987063 -599.046987063 Force two-norm initial, final = 6.24062 7.41381e-11 Force max component initial, final = 5.94389 5.50333e-11 Final line search alpha, max atom move = 1 5.50333e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9979 | 1.9979 | 1.9979 | 0.0 | 72.69 Neigh | 0.36575 | 0.36575 | 0.36575 | 0.0 | 13.31 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 4.91 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.04 Other | | 0.2485 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 248 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77824 -599.39101 -599.39101 -1022.2801 -771.26855 526.59937 -2822.1711 -599.39101 0 77900 -599.42312 -599.42312 -37.99669 -67.27118 -29.071098 -17.647791 -599.42312 0 78000 -599.42397 -599.42397 -46.89385 -30.845977 -9.582587 -100.25298 -599.42397 0 78100 -599.42399 -599.42399 0.08526903 -1.137114 1.256181 0.13674006 -599.42399 0 78200 -599.42399 -599.42399 -1.3864166 -2.5989036 -2.0679881 0.50764181 -599.42399 0 78300 -599.42399 -599.42399 0.061418361 0.056233811 0.070332024 0.057689248 -599.42399 0 78400 -599.42399 -599.42399 0.0021193682 0.0052180598 0.005185131 -0.0040450864 -599.42399 0 78500 -599.42399 -599.42399 0.00055777536 0.00055242076 0.00061307229 0.00050783303 -599.42399 0 78600 -599.42399 -599.42399 1.064902e-07 -2.5927822e-06 4.9598767e-07 2.4162652e-06 -599.42399 0 78618 -599.42399 -599.42399 4.8463078e-07 6.0730445e-07 5.0669165e-07 3.3989625e-07 -599.42399 0 Loop time of 1.694 on 1 procs for 794 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.391009123 -599.423993883 -599.423993883 Force two-norm initial, final = 5.18558 1.51214e-09 Force max component initial, final = 4.77864 1.02794e-09 Final line search alpha, max atom move = 1 1.02794e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 66.00 Neigh | 0.32477 | 0.32477 | 0.32477 | 0.0 | 19.17 Comm | 0.098842 | 0.098842 | 0.098842 | 0.0 | 5.83 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.05 Other | | 0.1513 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78618 -599.64363 -599.64363 -661.02029 -968.49993 738.55414 -1753.1151 -599.64363 0 78700 -599.65619 -599.65619 -18.81243 -9.9775769 -12.286707 -34.173006 -599.65619 0 78800 -599.65632 -599.65632 8.6751114 7.955063 8.8880419 9.1822294 -599.65632 0 78900 -599.65632 -599.65632 3.4777695 3.0560402 5.2922039 2.0850644 -599.65632 0 79000 -599.65632 -599.65632 -3.1267673 -4.4346859 -5.453616 0.50799993 -599.65632 0 79100 -599.65633 -599.65633 0.13628363 0.22416895 0.04147033 0.14321161 -599.65633 0 79200 -599.65633 -599.65633 -0.039266901 0.033809317 -0.23009231 0.078482291 -599.65633 0 79300 -599.65633 -599.65633 -0.029936315 0.011161631 -0.052198959 -0.048771617 -599.65633 0 79400 -599.65633 -599.65633 -0.002504732 -0.02252276 0.0040378252 0.010970739 -599.65633 0 79500 -599.65633 -599.65633 -0.00052522852 -0.0034147822 0.0085542491 -0.0067151525 -599.65633 0 79600 -599.65633 -599.65633 -0.00486319 -0.0014789026 -0.0066353116 -0.0064753557 -599.65633 0 79700 -599.65633 -599.65633 -9.3867629e-05 0.00040686691 -0.0020287218 0.001340252 -599.65633 0 79800 -599.65633 -599.65633 -1.0039103e-08 -3.52999e-08 6.0148704e-09 -8.3227858e-10 -599.65633 0 79840 -599.65633 -599.65633 1.7241885e-08 7.4656682e-09 -2.9456628e-08 7.3716615e-08 -599.65633 0 Loop time of 2.30349 on 1 procs for 1222 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.643634311 -599.656325017 -599.656325017 Force two-norm initial, final = 3.69724 1.64716e-10 Force max component initial, final = 2.96723 1.24778e-10 Final line search alpha, max atom move = 1 1.24778e-10 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7339 | 1.7339 | 1.7339 | 0.0 | 75.27 Neigh | 0.29518 | 0.29518 | 0.29518 | 0.0 | 12.81 Comm | 0.074568 | 0.074568 | 0.074568 | 0.0 | 3.24 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.05 Other | | 0.1983 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 208 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79840 -599.7222 -599.7222 -191.01678 -993.50779 930.30702 -509.84958 -599.7222 0 79900 -599.72361 -599.72361 -7.8901656 -15.354172 -14.503991 6.1876658 -599.72361 0 80000 -599.72366 -599.72366 0.060878065 0.11655838 -0.57290962 0.63898544 -599.72366 0 80100 -599.72366 -599.72366 0.31387166 -1.0377756 0.54089804 1.4384926 -599.72366 0 80174 -599.72366 -599.72366 0.01296337 -0.023783396 0.054355613 0.0083178923 -599.72366 0 Loop time of 0.582479 on 1 procs for 334 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.722200139 -599.723657911 -599.723657911 Force two-norm initial, final = 2.47033 0.000157304 Force max component initial, final = 1.68115 9.19454e-05 Final line search alpha, max atom move = 1 9.19454e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42694 | 0.42694 | 0.42694 | 0.0 | 73.30 Neigh | 0.087061 | 0.087061 | 0.087061 | 0.0 | 14.95 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 3.65 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.06 Other | | 0.04679 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80174 -599.65044 -599.65044 212.04248 40.022729 30.704576 565.40013 -599.65044 0 80200 -599.65152 -599.65152 -87.879663 49.992446 -185.47891 -128.15252 -599.65152 0 80300 -599.65166 -599.65166 -0.10609927 0.26912284 0.63288442 -1.2203051 -599.65166 0 80400 -599.65166 -599.65166 -1.0115703 -0.84066574 0.87862483 -3.0726699 -599.65166 0 80500 -599.65166 -599.65166 0.023692632 0.30408232 1.0369599 -1.2699644 -599.65166 0 80600 -599.65166 -599.65166 0.064374104 -0.064488975 0.10357738 0.1540339 -599.65166 0 80700 -599.65166 -599.65166 0.0235191 -0.0015266658 0.062499444 0.0095845207 -599.65166 0 80800 -599.65166 -599.65166 0.0050783131 -0.0081874502 0.031202714 -0.0077803251 -599.65166 0 80900 -599.65166 -599.65166 5.8576332e-05 0.00086683549 -0.0006425393 -4.85672e-05 -599.65166 0 81000 -599.65166 -599.65166 2.5675866e-07 3.8239712e-07 1.5958656e-07 2.282923e-07 -599.65166 0 81034 -599.65166 -599.65166 -4.9526427e-09 -2.3587382e-09 -9.6423375e-09 -2.8568524e-09 -599.65166 0 Loop time of 2.01011 on 1 procs for 860 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.650438248 -599.651659185 -599.651659185 Force two-norm initial, final = 0.994493 1.00157e-10 Force max component initial, final = 0.956667 2.4835e-11 Final line search alpha, max atom move = 1 2.4835e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 84.58 Neigh | 0.10093 | 0.10093 | 0.10093 | 0.0 | 5.02 Comm | 0.065959 | 0.065959 | 0.065959 | 0.0 | 3.28 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.05 Other | | 0.142 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81034 -599.55834 -599.55834 268.98257 -927.06243 1004.9207 729.08942 -599.55834 0 81100 -599.56067 -599.56067 4.9875306 20.951308 -5.2815791 -0.70713718 -599.56067 0 81200 -599.56074 -599.56074 0.48725219 0.68527498 -0.22561356 1.0020951 -599.56074 0 81300 -599.56074 -599.56074 3.2294 3.642556 2.8402052 3.2054388 -599.56074 0 81400 -599.56074 -599.56074 0.025189791 0.24778443 0.034063581 -0.20627864 -599.56074 0 81500 -599.56074 -599.56074 0.0014053812 -0.0032667509 0.008865748 -0.0013828534 -599.56074 0 81600 -599.56074 -599.56074 0.00042951143 0.0002261502 0.00065828366 0.00040410043 -599.56074 0 81700 -599.56074 -599.56074 1.6028048e-06 -1.4963776e-06 2.6327101e-06 3.6720818e-06 -599.56074 0 81800 -599.56074 -599.56074 1.6077984e-08 5.3701456e-08 8.4321644e-09 -1.389967e-08 -599.56074 0 81862 -599.56074 -599.56074 -6.1138015e-10 7.4307699e-09 1.4985492e-07 -1.5911983e-07 -599.56074 0 Loop time of 1.76542 on 1 procs for 828 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.558342675 -599.560742593 -599.560742593 Force two-norm initial, final = 2.64284 3.71297e-10 Force max component initial, final = 1.70047 2.69244e-10 Final line search alpha, max atom move = 1 2.69244e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 75.23 Neigh | 0.2264 | 0.2264 | 0.2264 | 0.0 | 12.82 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 3.23 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.05 Other | | 0.1528 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81862 -599.37741 -599.37741 565.21994 -793.37324 1029.1725 1459.8605 -599.37741 0 81900 -599.3847 -599.3847 6.1718951 7.1121301 13.520929 -2.1173734 -599.3847 0 82000 -599.38523 -599.38523 3.1129343 1.4187767 5.1292014 2.7908247 -599.38523 0 82100 -599.38525 -599.38525 -0.85587675 -0.93041658 -0.76695668 -0.87025698 -599.38525 0 82200 -599.38525 -599.38525 0.18932052 0.26874484 0.24686733 0.052349393 -599.38525 0 82300 -599.38525 -599.38525 -0.079705241 -0.11918461 -0.031051643 -0.088879467 -599.38525 0 82400 -599.38525 -599.38525 0.00017799603 -9.6864226e-06 0.0012852388 -0.00074156427 -599.38525 0 82500 -599.38525 -599.38525 1.3592795e-05 1.2913472e-05 -1.8126445e-05 4.5991357e-05 -599.38525 0 82600 -599.38525 -599.38525 1.9163191e-06 7.0229932e-07 3.2576445e-06 1.7890135e-06 -599.38525 0 Loop time of 1.56278 on 1 procs for 738 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.377405509 -599.385252826 -599.385252826 Force two-norm initial, final = 3.37087 7.798e-09 Force max component initial, final = 2.47052 5.51295e-09 Final line search alpha, max atom move = 1 5.51295e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 71.66 Neigh | 0.23085 | 0.23085 | 0.23085 | 0.0 | 14.77 Comm | 0.05642 | 0.05642 | 0.05642 | 0.0 | 3.61 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.07 Other | | 0.1544 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 188 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82600 -599.16585 -599.16585 677.24597 -667.25242 922.51565 1776.4747 -599.16585 0 82700 -599.17672 -599.17672 32.409471 52.205661 31.156704 13.866047 -599.17672 0 82800 -599.17682 -599.17682 -2.6479325 0.11639971 -14.657484 6.5972869 -599.17682 0 82900 -599.17682 -599.17682 2.8374399 -0.13334945 3.7621656 4.8835035 -599.17682 0 83000 -599.17682 -599.17682 0.5806269 0.43330804 0.58985212 0.71872053 -599.17682 0 83100 -599.17683 -599.17683 1.5362701 1.2582881 0.27229654 3.0782255 -599.17683 0 83200 -599.17683 -599.17683 -0.28320623 -0.69739089 -0.03616684 -0.11606096 -599.17683 0 83300 -599.17683 -599.17683 -0.082244961 -0.012935751 -0.15303854 -0.080760595 -599.17683 0 83400 -599.17683 -599.17683 6.1798527e-05 -7.6462019e-06 0.00027837393 -8.5332142e-05 -599.17683 0 83453 -599.17683 -599.17683 -5.3781612e-05 -0.0014962813 0.00041787086 0.00091706556 -599.17683 0 Loop time of 1.59322 on 1 procs for 853 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.165853545 -599.1768253 -599.1768253 Force two-norm initial, final = 3.65579 3.06576e-06 Force max component initial, final = 3.0069 2.53369e-06 Final line search alpha, max atom move = 1 2.53369e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 71.27 Neigh | 0.24967 | 0.24967 | 0.24967 | 0.0 | 15.67 Comm | 0.062929 | 0.062929 | 0.062929 | 0.0 | 3.95 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1439 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 232 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83453 -598.96233 -598.96233 663.47831 -537.18875 781.58225 1746.0414 -598.96233 0 83500 -598.97233 -598.97233 27.293929 49.145066 -8.292614 41.029334 -598.97233 0 83600 -598.97281 -598.97281 2.8764001 2.0048049 3.4861592 3.1382362 -598.97281 0 83700 -598.97282 -598.97282 -4.5057739 -4.9059401 -13.843746 5.2323647 -598.97282 0 83800 -598.97282 -598.97282 -1.967781 -2.724721 -3.2168337 0.038211822 -598.97282 0 83900 -598.97282 -598.97282 0.0021750151 0.0064237104 -0.0010839262 0.001185261 -598.97282 0 84000 -598.97282 -598.97282 6.4059192e-05 6.3547693e-05 0.00020581919 -7.7189303e-05 -598.97282 0 84100 -598.97282 -598.97282 6.8248671e-06 1.680377e-05 -1.7238786e-06 5.3947106e-06 -598.97282 0 84200 -598.97282 -598.97282 -5.7264906e-09 -5.4664969e-09 -5.4805451e-09 -6.2324299e-09 -598.97282 0 84227 -598.97282 -598.97282 -3.0476499e-09 -5.9359057e-09 -1.7645632e-09 -1.4424808e-09 -598.97282 0 Loop time of 1.38912 on 1 procs for 774 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.962330385 -598.972816094 -598.972816094 Force two-norm initial, final = 3.45003 1.34308e-11 Force max component initial, final = 2.95609 1.00533e-11 Final line search alpha, max atom move = 1 1.00533e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 75.95 Neigh | 0.14381 | 0.14381 | 0.14381 | 0.0 | 10.35 Comm | 0.052963 | 0.052963 | 0.052963 | 0.0 | 3.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.06 Other | | 0.1362 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84227 -598.78916 -598.78916 551.26989 -421.35049 601.27748 1473.8827 -598.78916 0 84300 -598.79666 -598.79666 -22.396434 -37.098421 -8.6688589 -21.422024 -598.79666 0 84400 -598.79685 -598.79685 1.3014504 1.4396878 1.8671584 0.59750508 -598.79685 0 84500 -598.79685 -598.79685 0.55028238 0.36145741 0.68866111 0.60072863 -598.79685 0 84600 -598.79685 -598.79685 0.12348278 0.44080351 -0.22736069 0.15700552 -598.79685 0 84700 -598.79685 -598.79685 -0.074562625 0.03052579 -0.22754658 -0.026667083 -598.79685 0 84800 -598.79685 -598.79685 -0.0017988203 0.0010957043 -0.0058245644 -0.00066760082 -598.79685 0 84900 -598.79685 -598.79685 -0.00011429955 -5.0105582e-05 -2.8467027e-05 -0.00026432605 -598.79685 0 85000 -598.79685 -598.79685 -4.9782127e-08 -1.5396382e-07 -1.7279534e-08 2.1896976e-08 -598.79685 0 85055 -598.79685 -598.79685 2.3152209e-09 3.4157891e-10 -4.2281192e-10 7.0268957e-09 -598.79685 0 Loop time of 1.48724 on 1 procs for 828 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.789158625 -598.79685287 -598.79685287 Force two-norm initial, final = 2.86474 2.46191e-11 Force max component initial, final = 2.49591 1.18991e-11 Final line search alpha, max atom move = 1 1.18991e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 76.15 Neigh | 0.15741 | 0.15741 | 0.15741 | 0.0 | 10.58 Comm | 0.055247 | 0.055247 | 0.055247 | 0.0 | 3.71 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1408 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85055 -598.65775 -598.65775 426.33799 -282.95881 433.1174 1128.8554 -598.65775 0 85100 -598.66206 -598.66206 -27.500057 -26.373675 -12.315507 -43.810989 -598.66206 0 85200 -598.66225 -598.66225 -2.3343369 14.289967 -10.473596 -10.819382 -598.66225 0 85300 -598.66226 -598.66226 -0.47871518 0.16626061 -10.040066 8.4376595 -598.66226 0 85400 -598.66226 -598.66226 0.71189359 0.97661535 -0.17564619 1.3347116 -598.66226 0 85500 -598.66226 -598.66226 0.15459743 0.10176949 0.31834518 0.043677611 -598.66226 0 85600 -598.66226 -598.66226 -0.0051247534 -0.034021259 0.019102881 -0.00045588218 -598.66226 0 85700 -598.66226 -598.66226 -1.9549682e-06 -2.275727e-05 1.6485905e-07 1.6727506e-05 -598.66226 0 85800 -598.66226 -598.66226 -5.7644328e-06 -7.5556821e-06 -5.2412785e-06 -4.4963378e-06 -598.66226 0 85885 -598.66226 -598.66226 1.3062034e-08 8.806303e-09 6.8824107e-09 2.3497387e-08 -598.66226 0 Loop time of 1.53244 on 1 procs for 830 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.657749535 -598.662259333 -598.662259333 Force two-norm initial, final = 2.16164 1.01313e-10 Force max component initial, final = 1.91201 3.9798e-11 Final line search alpha, max atom move = 1 3.9798e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 73.74 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 13.21 Comm | 0.059075 | 0.059075 | 0.059075 | 0.0 | 3.85 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.1396 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 184 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85885 -598.57508 -598.57508 280.63391 -177.21699 287.3629 731.75582 -598.57508 0 85900 -598.57663 -598.57663 196.88206 213.03539 348.74976 28.861022 -598.57663 0 86000 -598.57694 -598.57694 4.0964433 7.5842444 0.64476326 4.0603224 -598.57694 0 86100 -598.57694 -598.57694 0.2411601 0.22453831 0.2356842 0.26325779 -598.57694 0 86200 -598.57695 -598.57695 0.078405106 0.29068395 -0.050173933 -0.0052946944 -598.57695 0 86300 -598.57695 -598.57695 0.095182904 -0.089827144 -0.17096968 0.54634554 -598.57695 0 86400 -598.57695 -598.57695 0.052553628 0.018073518 -0.018853081 0.15844045 -598.57695 0 86500 -598.57695 -598.57695 0.040044758 0.073370352 -0.085253763 0.13201768 -598.57695 0 86600 -598.57695 -598.57695 0.036388695 0.025647633 0.042695127 0.040823325 -598.57695 0 86700 -598.57695 -598.57695 6.4681823e-05 -7.5254944e-05 0.00026820363 1.0967878e-06 -598.57695 0 86800 -598.57695 -598.57695 1.34241e-06 1.1564352e-06 1.0593673e-06 1.8114275e-06 -598.57695 0 86855 -598.57695 -598.57695 2.664607e-08 3.1429212e-08 3.5517157e-08 1.2991841e-08 -598.57695 0 Loop time of 1.6942 on 1 procs for 970 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.575082319 -598.576945145 -598.576945145 Force two-norm initial, final = 1.40136 1.21676e-10 Force max component initial, final = 1.23962 6.01724e-11 Final line search alpha, max atom move = 1 6.01724e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 78.51 Neigh | 0.13075 | 0.13075 | 0.13075 | 0.0 | 7.72 Comm | 0.060376 | 0.060376 | 0.060376 | 0.0 | 3.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.07 Other | | 0.1716 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86855 -598.54382 -598.54382 97.459193 -78.641173 97.816704 273.20205 -598.54382 0 86900 -598.54408 -598.54408 -6.0472497 0.39441164 -5.6668399 -12.869321 -598.54408 0 87000 -598.5441 -598.5441 1.4656289 1.9453222 1.4768007 0.97476391 -598.5441 0 87100 -598.5441 -598.5441 1.1108316 0.93778195 1.5682121 0.82650073 -598.5441 0 87200 -598.5441 -598.5441 0.62997595 0.2770062 0.60257293 1.0103487 -598.5441 0 87300 -598.5441 -598.5441 0.0072269931 -0.010578424 0.066103108 -0.033843704 -598.5441 0 87349 -598.5441 -598.5441 0.00025964469 0.00035972683 0.0010360583 -0.00061685112 -598.5441 0 Loop time of 0.863573 on 1 procs for 494 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.543818419 -598.544095328 -598.544095328 Force two-norm initial, final = 0.523853 4.84361e-06 Force max component initial, final = 0.462862 1.75536e-06 Final line search alpha, max atom move = 1 1.75536e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 78.53 Neigh | 0.070673 | 0.070673 | 0.070673 | 0.0 | 8.18 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 3.58 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.08311 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87349 -598.56445 -598.56445 -65.623616 28.363697 -60.373648 -164.8609 -598.56445 0 87400 -598.56454 -598.56454 1.3700902 6.0351733 -2.9527645 1.0278617 -598.56454 0 87500 -598.56455 -598.56455 -1.2147885 -5.1178546 -1.0093739 2.4828628 -598.56455 0 87600 -598.56455 -598.56455 -0.13141888 -0.13128038 0.4597251 -0.72270135 -598.56455 0 87700 -598.56455 -598.56455 -0.023564613 -0.00088296747 -0.052968732 -0.016842139 -598.56455 0 87800 -598.56455 -598.56455 0.0013461518 0.012791766 -0.01518204 0.0064287295 -598.56455 0 87841 -598.56455 -598.56455 -0.0022863097 0.019999282 -0.038940666 0.012082455 -598.56455 0 Loop time of 0.889242 on 1 procs for 492 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.564452822 -598.564548084 -598.564548084 Force two-norm initial, final = 0.309314 8.91376e-05 Force max component initial, final = 0.27932 6.59747e-05 Final line search alpha, max atom move = 1 6.59747e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67173 | 0.67173 | 0.67173 | 0.0 | 75.54 Neigh | 0.097528 | 0.097528 | 0.097528 | 0.0 | 10.97 Comm | 0.033276 | 0.033276 | 0.033276 | 0.0 | 3.74 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.08601 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87841 -598.63652 -598.63652 -222.79343 141.75124 -215.41164 -594.71987 -598.63652 0 87900 -598.63774 -598.63774 -4.7994952 -22.114937 6.7325178 0.98393384 -598.63774 0 88000 -598.63779 -598.63779 -2.8253821 -5.8182565 0.2080937 -2.8659836 -598.63779 0 88100 -598.63779 -598.63779 0.49028315 -0.18375176 1.064451 0.59015025 -598.63779 0 88200 -598.63779 -598.63779 0.059558323 0.058067849 0.049135046 0.071472073 -598.63779 0 88300 -598.63779 -598.63779 0.0062614649 0.0066040871 0.0097734386 0.0024068691 -598.63779 0 88400 -598.63779 -598.63779 0.00024815595 0.00070409102 0.00074448331 -0.00070410649 -598.63779 0 88500 -598.63779 -598.63779 4.7253718e-05 6.7775011e-05 6.1446449e-05 1.2539693e-05 -598.63779 0 88600 -598.63779 -598.63779 5.402704e-08 -5.3992474e-07 -4.4971505e-07 1.1517209e-06 -598.63779 0 88617 -598.63779 -598.63779 1.4794599e-07 1.4539368e-07 1.6033529e-07 1.3810901e-07 -598.63779 0 Loop time of 1.43261 on 1 procs for 776 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.636518478 -598.637794354 -598.637794354 Force two-norm initial, final = 1.12745 4.52329e-10 Force max component initial, final = 1.00759 2.71625e-10 Final line search alpha, max atom move = 1 2.71625e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 76.74 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 10.05 Comm | 0.052697 | 0.052697 | 0.052697 | 0.0 | 3.68 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.07 Other | | 0.1355 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88617 -598.75776 -598.75776 -361.76448 260.46153 -367.23589 -978.51907 -598.75776 0 88700 -598.76128 -598.76128 -12.163467 -5.1509967 -0.95753737 -30.381866 -598.76128 0 88800 -598.76134 -598.76134 -0.30888451 1.4416505 2.0986965 -4.4670005 -598.76134 0 88900 -598.76134 -598.76134 0.78042047 0.50201502 1.3831197 0.45612673 -598.76134 0 89000 -598.76134 -598.76134 -5.1428849 -4.339111 -3.3741982 -7.7153455 -598.76134 0 89100 -598.76134 -598.76134 -0.0055218511 0.0093113511 -0.012721057 -0.013155848 -598.76134 0 89137 -598.76134 -598.76134 0.0042613465 -0.018805613 0.036448624 -0.0048589718 -598.76134 0 Loop time of 2.0175 on 1 procs for 520 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.757762548 -598.76134135 -598.76134135 Force two-norm initial, final = 1.87372 7.00796e-05 Force max component initial, final = 1.65769 6.17398e-05 Final line search alpha, max atom move = 1 6.17398e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 71.45 Neigh | 0.37029 | 0.37029 | 0.37029 | 0.0 | 18.35 Comm | 0.072436 | 0.072436 | 0.072436 | 0.0 | 3.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.03 Other | | 0.1325 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89137 -598.92269 -598.92269 -484.44747 356.48478 -511.40092 -1298.4263 -598.92269 0 89200 -598.92891 -598.92891 41.331681 -2.4085412 87.301425 39.102159 -598.92891 0 89300 -598.9292 -598.9292 1.1478114 -12.07955 16.565385 -1.0424006 -598.9292 0 89400 -598.92921 -598.92921 -0.75672651 -1.020795 -3.58553 2.3361455 -598.92921 0 89500 -598.92921 -598.92921 -0.96372769 -1.7347144 0.95370826 -2.1101769 -598.92921 0 89600 -598.92921 -598.92921 -0.051887822 0.019957048 0.099810843 -0.27543136 -598.92921 0 89700 -598.92921 -598.92921 0.00050989897 0.041206696 -0.00097533179 -0.038701668 -598.92921 0 89800 -598.92921 -598.92921 0.010089452 0.10959512 0.024611695 -0.10393846 -598.92921 0 89900 -598.92921 -598.92921 -0.0026131019 0.0034218873 0.024533694 -0.035794887 -598.92921 0 90000 -598.92921 -598.92921 -1.2290814e-05 -4.8737561e-06 7.9574896e-06 -3.9956177e-05 -598.92921 0 90100 -598.92921 -598.92921 -7.9444113e-09 -1.0209461e-07 1.7028016e-07 -9.2018775e-08 -598.92921 0 90163 -598.92921 -598.92921 -8.636114e-08 -4.9278205e-08 -2.8012093e-07 7.031571e-08 -598.92921 0 Loop time of 2.00761 on 1 procs for 1026 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.922694352 -598.929206276 -598.929206276 Force two-norm initial, final = 2.50584 5.20448e-10 Force max component initial, final = 2.19933 4.7441e-10 Final line search alpha, max atom move = 1 4.7441e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 76.45 Neigh | 0.19731 | 0.19731 | 0.19731 | 0.0 | 9.83 Comm | 0.073706 | 0.073706 | 0.073706 | 0.0 | 3.67 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.06 Other | | 0.2002 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90163 -599.12014 -599.12014 -570.0569 471.60614 -654.73774 -1527.0391 -599.12014 0 90200 -599.1286 -599.1286 -33.834184 -54.837239 -71.8936 25.228287 -599.1286 0 90300 -599.12932 -599.12932 9.716872 25.802568 10.493593 -7.1455456 -599.12932 0 90400 -599.12934 -599.12934 -3.4825379 -5.4617656 -2.0477503 -2.9380977 -599.12934 0 90500 -599.12934 -599.12934 -0.14732185 -1.3347102 1.3542855 -0.46154087 -599.12934 0 90600 -599.12934 -599.12934 0.018316315 0.016535669 0.01877664 0.019636635 -599.12934 0 90655 -599.12934 -599.12934 -0.0029916384 -0.011832986 0.0058584649 -0.0030003942 -599.12934 0 Loop time of 1.03695 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.120138469 -599.129343961 -599.129343961 Force two-norm initial, final = 3.00224 4.14176e-05 Force max component initial, final = 2.58607 2.00326e-05 Final line search alpha, max atom move = 1 2.00326e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70176 | 0.70176 | 0.70176 | 0.0 | 67.68 Neigh | 0.19988 | 0.19988 | 0.19988 | 0.0 | 19.28 Comm | 0.041709 | 0.041709 | 0.041709 | 0.0 | 4.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.06 Other | | 0.09288 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90655 -599.33095 -599.33095 -622.57225 576.02048 -789.10289 -1654.6344 -599.33095 0 90700 -599.34082 -599.34082 26.919574 5.981568 -34.279941 109.05709 -599.34082 0 90800 -599.34138 -599.34138 -54.218006 -21.729298 -85.302984 -55.621736 -599.34138 0 90900 -599.34144 -599.34144 -5.5507163 6.9395844 -12.263093 -11.32864 -599.34144 0 91000 -599.34144 -599.34144 0.048416111 -1.0490006 -2.6067265 3.8009754 -599.34144 0 91100 -599.34144 -599.34144 -0.28382914 -0.53364739 -0.033730687 -0.28410934 -599.34144 0 91200 -599.34144 -599.34144 -0.36833541 -0.44809116 -0.3298877 -0.32702737 -599.34144 0 91300 -599.34144 -599.34144 0.29374087 0.022806261 0.62464751 0.23376883 -599.34144 0 91400 -599.34144 -599.34144 -0.14402262 -0.36268591 0.066284348 -0.13566628 -599.34144 0 91500 -599.34144 -599.34144 -0.0031167281 -0.0071343609 -0.00023396284 -0.0019818604 -599.34144 0 91535 -599.34144 -599.34144 0.0098233582 0.01648316 0.0072939193 0.0056929953 -599.34144 0 Loop time of 1.79173 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.330954256 -599.341442956 -599.341442956 Force two-norm initial, final = 3.33116 3.77909e-05 Force max component initial, final = 2.80153 2.7897e-05 Final line search alpha, max atom move = 1 2.7897e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 71.48 Neigh | 0.26864 | 0.26864 | 0.26864 | 0.0 | 14.99 Comm | 0.069977 | 0.069977 | 0.069977 | 0.0 | 3.91 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.06 Other | | 0.1711 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 222 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91535 -599.52309 -599.52309 -535.10306 719.55818 -895.85694 -1429.0104 -599.52309 0 91600 -599.53125 -599.53125 10.551843 0.95644372 9.4556536 21.243431 -599.53125 0 91700 -599.53147 -599.53147 13.464246 4.2150487 5.4667106 30.71098 -599.53147 0 91800 -599.53151 -599.53151 0.952009 1.843668 -1.9997881 3.0121471 -599.53151 0 91900 -599.53151 -599.53151 -0.21267539 0.036352078 -0.51747994 -0.15689831 -599.53151 0 92000 -599.53151 -599.53151 0.0058372487 0.01724583 -0.014863583 0.015129499 -599.53151 0 92100 -599.53151 -599.53151 1.0073605e-05 -2.0447503e-05 -2.7086299e-05 7.7754616e-05 -599.53151 0 92200 -599.53151 -599.53151 3.2124155e-07 7.9584727e-07 -1.7284794e-06 1.8963567e-06 -599.53151 0 92300 -599.53151 -599.53151 -1.9801336e-08 -2.0349737e-07 -1.6968394e-07 3.137773e-07 -599.53151 0 92326 -599.53151 -599.53151 -9.967993e-08 -1.3018384e-07 1.2645058e-07 -2.9530653e-07 -599.53151 0 Loop time of 1.67051 on 1 procs for 791 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.523089787 -599.531506105 -599.531506105 Force two-norm initial, final = 3.16972 5.96667e-10 Force max component initial, final = 2.41894 4.99905e-10 Final line search alpha, max atom move = 1 4.99905e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2795 | 1.2795 | 1.2795 | 0.0 | 76.59 Neigh | 0.17906 | 0.17906 | 0.17906 | 0.0 | 10.72 Comm | 0.058164 | 0.058164 | 0.058164 | 0.0 | 3.48 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.1526 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92326 -599.64775 -599.64775 -336.79595 855.53338 -955.3719 -910.54934 -599.64775 0 92400 -599.65137 -599.65137 40.469516 64.892137 12.253741 44.262669 -599.65137 0 92500 -599.65141 -599.65141 0.22017755 -2.5845905 -0.22383071 3.4689538 -599.65141 0 92600 -599.65142 -599.65142 -2.2305492 1.2177277 -8.4206173 0.51124209 -599.65142 0 92700 -599.65142 -599.65142 0.40606098 0.93567699 0.069117855 0.2133881 -599.65142 0 92800 -599.65142 -599.65142 -0.015002513 -0.071563597 0.099692379 -0.073136322 -599.65142 0 92900 -599.65142 -599.65142 -0.0088814808 -0.052865335 0.027150119 -0.00092922611 -599.65142 0 92946 -599.65142 -599.65142 -0.00020087422 -0.0010539813 0.00054530519 -9.3946604e-05 -599.65142 0 Loop time of 1.22956 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.647747023 -599.651416003 -599.651416003 Force two-norm initial, final = 2.69356 4.99675e-06 Force max component initial, final = 1.61687 1.78307e-06 Final line search alpha, max atom move = 1 1.78307e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88836 | 0.88836 | 0.88836 | 0.0 | 72.25 Neigh | 0.17639 | 0.17639 | 0.17639 | 0.0 | 14.35 Comm | 0.047106 | 0.047106 | 0.047106 | 0.0 | 3.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.1168 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 148 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92946 -599.64724 -599.64724 14.076671 960.42046 -944.36529 26.174845 -599.64724 0 93000 -599.64766 -599.64766 0.0321726 0.056865894 0.24638352 -0.20673162 -599.64766 0 93100 -599.64766 -599.64766 0.0380504 0.045081147 -0.077511446 0.1465815 -599.64766 0 93166 -599.64766 -599.64766 0.011499779 0.015469995 0.012813687 0.0062156559 -599.64766 0 Loop time of 0.365417 on 1 procs for 220 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.647235968 -599.647657375 -599.647657375 Force two-norm initial, final = 2.27973 3.58066e-05 Force max component initial, final = 1.62522 2.61715e-05 Final line search alpha, max atom move = 1 2.61715e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30811 | 0.30811 | 0.30811 | 0.0 | 84.32 Neigh | 0.0048819 | 0.0048819 | 0.0048819 | 0.0 | 1.34 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 3.49 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.07 Other | | 0.03937 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93166 -599.47659 -599.47659 497.80075 1005.3678 -843.67171 1331.7061 -599.47659 0 93200 -599.48292 -599.48292 -61.402028 -51.75207 -109.4223 -23.031717 -599.48292 0 93300 -599.48339 -599.48339 107.70691 68.950206 99.08468 155.08585 -599.48339 0 93400 -599.48342 -599.48342 -0.12881306 -0.6592629 -1.3596789 1.6325026 -599.48342 0 93500 -599.48342 -599.48342 0.32015557 -1.5676339 2.3832612 0.14483937 -599.48342 0 93600 -599.48342 -599.48342 0.1292139 0.22709251 0.066842314 0.093706867 -599.48342 0 93700 -599.48342 -599.48342 0.071682859 0.059729146 0.087157973 0.068161459 -599.48342 0 93800 -599.48342 -599.48342 0.0075735764 0.0056666798 0.0074020916 0.0096519578 -599.48342 0 93900 -599.48342 -599.48342 -0.00047678327 -0.001923208 0.0016885356 -0.0011956775 -599.48342 0 94000 -599.48342 -599.48342 -4.3464783e-06 -0.00060732426 0.00037100005 0.00022328478 -599.48342 0 94100 -599.48342 -599.48342 3.1830833e-07 4.0735236e-07 4.053225e-07 1.4225013e-07 -599.48342 0 94200 -599.48342 -599.48342 -4.445612e-09 1.2678025e-08 -4.9959253e-08 2.3944392e-08 -599.48342 0 94206 -599.48342 -599.48342 -1.6377978e-08 -3.9150951e-08 3.6318811e-09 -1.3614862e-08 -599.48342 0 Loop time of 1.83389 on 1 procs for 1040 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.476590391 -599.483417797 -599.483417797 Force two-norm initial, final = 3.22135 7.76719e-11 Force max component initial, final = 2.25351 6.62497e-11 Final line search alpha, max atom move = 1 6.62497e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 74.83 Neigh | 0.21955 | 0.21955 | 0.21955 | 0.0 | 11.97 Comm | 0.07567 | 0.07567 | 0.07567 | 0.0 | 4.13 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.06 Other | | 0.1651 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94206 -599.13488 -599.13488 1005.9856 934.95083 -677.03302 2760.0389 -599.13488 0 94300 -599.16079 -599.16079 -38.315967 -146.78515 -62.634495 94.471749 -599.16079 0 94400 -599.16128 -599.16128 0.16552297 3.5579121 -2.2758345 -0.78550862 -599.16128 0 94500 -599.16128 -599.16128 -0.015684293 0.02082512 0.037353185 -0.10523118 -599.16128 0 94600 -599.16128 -599.16128 -0.099401017 -0.40785811 0.42092671 -0.31127165 -599.16128 0 94700 -599.16128 -599.16128 -0.0020712354 0.01094551 -0.029128713 0.011969497 -599.16128 0 94800 -599.16128 -599.16128 0.0013705043 -0.0070491152 -0.0023332728 0.013493901 -599.16128 0 94900 -599.16128 -599.16128 0.00068498683 -0.00055186556 -0.001331293 0.003938119 -599.16128 0 94904 -599.16128 -599.16128 -0.0035669817 -0.003881083 -0.003534544 -0.003285318 -599.16128 0 Loop time of 1.12874 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.13487926 -599.161284958 -599.161284958 Force two-norm initial, final = 5.2148 1.27057e-05 Force max component initial, final = 4.67133 6.57044e-06 Final line search alpha, max atom move = 1 6.57044e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83754 | 0.83754 | 0.83754 | 0.0 | 74.20 Neigh | 0.14756 | 0.14756 | 0.14756 | 0.0 | 13.07 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 3.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.06 Other | | 0.09901 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 149 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94904 -598.67295 -598.67295 1414.7054 764.4261 -482.76294 3962.453 -598.67295 0 95000 -598.72351 -598.72351 -11.669249 0.10932129 13.355123 -48.47219 -598.72351 0 95100 -598.72379 -598.72379 -2.6595621 -19.811333 2.4344086 9.3982382 -598.72379 0 95200 -598.72382 -598.72382 -2.0617827 -3.1223484 -2.795599 -0.26740074 -598.72382 0 95300 -598.72383 -598.72383 1.4643532 1.3204118 -1.3051306 4.3777784 -598.72383 0 95400 -598.72383 -598.72383 0.40882507 0.97835342 -0.0047233832 0.25284518 -598.72383 0 95500 -598.72383 -598.72383 0.30025461 0.1369194 0.38797512 0.37586931 -598.72383 0 95600 -598.72383 -598.72383 0.073247816 0.25567504 -0.026410766 -0.0095208275 -598.72383 0 95700 -598.72383 -598.72383 0.013686652 0.013232767 0.014667677 0.013159512 -598.72383 0 95800 -598.72383 -598.72383 0.013509631 0.04090023 -0.023639644 0.023268305 -598.72383 0 95832 -598.72383 -598.72383 0.0087483514 0.0029350582 0.010208152 0.013101844 -598.72383 0 Loop time of 1.62226 on 1 procs for 928 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.672953254 -598.723825896 -598.723825896 Force two-norm initial, final = 7.10543 4.08956e-05 Force max component initial, final = 6.70871 2.21796e-05 Final line search alpha, max atom move = 1 2.21796e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 72.84 Neigh | 0.24127 | 0.24127 | 0.24127 | 0.0 | 14.87 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 3.66 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.06 Other | | 0.1387 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 226 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95832 -598.16081 -598.16081 1658.0509 536.11397 -296.34121 4734.3801 -598.16081 0 95900 -598.22764 -598.22764 123.94332 557.05848 296.63921 -481.86774 -598.22764 0 96000 -598.2291 -598.2291 2.8051548 2.7529242 8.7852687 -3.1227283 -598.2291 0 96100 -598.22911 -598.22911 -1.7100021 -0.83775608 -4.7161392 0.42388909 -598.22911 0 96200 -598.22912 -598.22912 1.3744408 -16.868884 -7.2213212 28.213527 -598.22912 0 96300 -598.22912 -598.22912 -0.16901593 -0.13547066 -0.47875262 0.10717549 -598.22912 0 96400 -598.22912 -598.22912 -0.069570055 0.06487506 0.32887234 -0.60245756 -598.22912 0 96500 -598.22912 -598.22912 0.31015062 0.43684302 0.2588851 0.23472373 -598.22912 0 96600 -598.22912 -598.22912 0.30948509 0.71350201 -0.41728794 0.6322412 -598.22912 0 96624 -598.22912 -598.22912 0.061274276 -0.07848203 -0.0040111009 0.26631596 -598.22912 0 Loop time of 1.34895 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.160813493 -598.229120987 -598.229120987 Force two-norm initial, final = 8.34798 0.00048976 Force max component initial, final = 8.01955 0.000451063 Final line search alpha, max atom move = 1 0.000451063 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94505 | 0.94505 | 0.94505 | 0.0 | 70.06 Neigh | 0.23734 | 0.23734 | 0.23734 | 0.0 | 17.59 Comm | 0.053811 | 0.053811 | 0.053811 | 0.0 | 3.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1118 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 230 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96624 -597.65389 -597.65389 1706.3073 318.57492 -180.19625 4980.5432 -597.65389 0 96700 -597.72564 -597.72564 -19.497557 35.477979 -79.122743 -14.847908 -597.72564 0 96800 -597.72722 -597.72722 4.6437599 -15.869337 15.634498 14.166119 -597.72722 0 96900 -597.72725 -597.72725 -1.3841042 -1.4245673 -1.8247493 -0.90299592 -597.72725 0 97000 -597.72726 -597.72726 -0.39421752 0.26775471 -0.95903868 -0.49136858 -597.72726 0 97100 -597.72726 -597.72726 0.37583904 0.90914445 -0.31209415 0.53046682 -597.72726 0 97200 -597.72726 -597.72726 -0.11934338 -0.058477829 -0.13635257 -0.16319973 -597.72726 0 97300 -597.72726 -597.72726 -0.22797972 -0.013152675 -0.35447546 -0.31631102 -597.72726 0 97400 -597.72726 -597.72726 -0.15374385 -0.035890489 -0.19284172 -0.23249934 -597.72726 0 97500 -597.72726 -597.72726 0.0058444537 0.0070522347 -0.0027365344 0.013217661 -597.72726 0 97575 -597.72726 -597.72726 8.4257372e-05 0.00018904151 0.00031165693 -0.00024792632 -597.72726 0 Loop time of 1.57091 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.653889962 -597.727257872 -597.727257872 Force two-norm initial, final = 8.73339 1.77473e-06 Force max component initial, final = 8.44149 5.28541e-07 Final line search alpha, max atom move = 1 5.28541e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 73.00 Neigh | 0.22379 | 0.22379 | 0.22379 | 0.0 | 14.25 Comm | 0.061318 | 0.061318 | 0.061318 | 0.0 | 3.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.07 Other | | 0.1378 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 220 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97575 -597.18305 -597.18305 1612.7374 89.671247 -96.595612 4845.1367 -597.18305 0 97600 -597.24606 -597.24606 -682.0036 -133.99611 -590.03839 -1321.9763 -597.24606 0 97700 -597.25139 -597.25139 -55.32832 -62.841186 -174.81611 71.672339 -597.25139 0 97800 -597.25148 -597.25148 0.834092 1.1148177 1.7840541 -0.39659572 -597.25148 0 97900 -597.25149 -597.25149 1.4234572 0.43642579 1.7455045 2.0884414 -597.25149 0 98000 -597.25149 -597.25149 0.020116686 -0.20960328 -0.16121956 0.43117289 -597.25149 0 98100 -597.25149 -597.25149 -0.40989679 0.1357983 -0.049488476 -1.3160002 -597.25149 0 98200 -597.25149 -597.25149 0.11042087 0.11376859 -0.096151837 0.31364585 -597.25149 0 98300 -597.25149 -597.25149 0.075727045 0.44587576 -0.49849311 0.27979848 -597.25149 0 98400 -597.25149 -597.25149 0.11356506 -0.085330818 0.23479333 0.19123266 -597.25149 0 98500 -597.25149 -597.25149 0.015076833 -0.044981515 0.075401471 0.014810544 -597.25149 0 98571 -597.25149 -597.25149 -0.0034761084 -0.0010204786 0.010618963 -0.020026809 -597.25149 0 Loop time of 1.79692 on 1 procs for 996 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.183049242 -597.251491221 -597.251491221 Force two-norm initial, final = 8.47615 3.99618e-05 Force max component initial, final = 8.21718 3.39627e-05 Final line search alpha, max atom move = 1 3.39627e-05 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 75.79 Neigh | 0.22078 | 0.22078 | 0.22078 | 0.0 | 12.29 Comm | 0.063682 | 0.063682 | 0.063682 | 0.0 | 3.54 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1493 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 220 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98571 -596.76097 -596.76097 1492.4159 -10.388358 -41.150516 4528.7865 -596.76097 0 98600 -596.81522 -596.81522 -272.02175 -52.14511 -449.64757 -314.27255 -596.81522 0 98700 -596.81978 -596.81978 -49.992117 -49.27018 -30.887946 -69.818226 -596.81978 0 98800 -596.81988 -596.81988 -1.522854 1.9970751 -8.4905445 1.9249074 -596.81988 0 98900 -596.81989 -596.81989 0.48286531 0.22674335 0.57745361 0.64439898 -596.81989 0 99000 -596.81989 -596.81989 -0.47940573 -0.27986482 -0.82733616 -0.3310162 -596.81989 0 99100 -596.81989 -596.81989 0.4028658 0.080598333 0.71816475 0.40983431 -596.81989 0 99200 -596.81989 -596.81989 -0.023402967 -0.082369734 0.12345069 -0.11128986 -596.81989 0 99300 -596.81989 -596.81989 0.079136652 0.11434674 0.10614635 0.016916871 -596.81989 0 99400 -596.81989 -596.81989 0.051446446 0.10293397 0.014492815 0.036912553 -596.81989 0 99500 -596.81989 -596.81989 -0.022003392 -0.0058024817 -0.050702438 -0.0095052549 -596.81989 0 99600 -596.81989 -596.81989 -0.00025159463 -0.0014711722 -0.0002053114 0.00092169975 -596.81989 0 99627 -596.81989 -596.81989 -1.2582041e-06 -6.987553e-07 -2.8308935e-06 -2.4496357e-07 -596.81989 0 Loop time of 1.88268 on 1 procs for 1056 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.760973484 -596.819894329 -596.819894329 Force two-norm initial, final = 7.91569 2.82712e-07 Force max component initial, final = 7.68544 4.7426e-08 Final line search alpha, max atom move = 1 4.7426e-08 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 76.57 Neigh | 0.2033 | 0.2033 | 0.2033 | 0.0 | 10.80 Comm | 0.06508 | 0.06508 | 0.06508 | 0.0 | 3.46 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.06 Other | | 0.1712 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99627 -596.39283 -596.39283 1323.7719 -95.432882 -11.249754 4077.9982 -596.39283 0 99700 -596.4397 -596.4397 5.6490574 18.446281 12.502973 -14.002082 -596.4397 0 99800 -596.44037 -596.44037 1.186778 -9.4165544 9.1015335 3.8753548 -596.44037 0 99900 -596.44039 -596.44039 -0.15729111 -1.2804403 -0.2286719 1.0372388 -596.44039 0 100000 -596.44039 -596.44039 -0.47094273 -1.4096968 1.5476583 -1.5507897 -596.44039 0 100100 -596.44039 -596.44039 0.025019664 0.10729294 -0.33341367 0.30117972 -596.44039 0 100200 -596.44039 -596.44039 0.052540304 0.1873287 0.11926015 -0.14896794 -596.44039 0 100300 -596.44039 -596.44039 -0.10563336 -0.18053881 -0.061332061 -0.0750292 -596.44039 0 100400 -596.44039 -596.44039 -0.0081133562 0.0016953738 -0.0069828675 -0.019052575 -596.44039 0 100500 -596.44039 -596.44039 -4.1435706e-05 7.0162835e-05 -5.8245755e-06 -0.00018864538 -596.44039 0 100600 -596.44039 -596.44039 4.340737e-06 1.3308262e-06 9.4213785e-06 2.2700064e-06 -596.44039 0 100653 -596.44039 -596.44039 -3.8792953e-06 -1.4973015e-05 -6.9585063e-06 1.0293636e-05 -596.44039 0 Loop time of 1.70858 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.392831 -596.440392875 -596.440392875 Force two-norm initial, final = 7.1258 3.3156e-08 Force max component initial, final = 6.9246 2.5441e-08 Final line search alpha, max atom move = 1 2.5441e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 74.53 Neigh | 0.21533 | 0.21533 | 0.21533 | 0.0 | 12.60 Comm | 0.064687 | 0.064687 | 0.064687 | 0.0 | 3.79 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.1538 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 212 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100653 -596.07884 -596.07884 1135.2509 -143.19933 2.3861044 3546.5658 -596.07884 0 100700 -596.11268 -596.11268 90.507317 217.2088 112.5602 -58.247056 -596.11268 0 100800 -596.11497 -596.11497 -10.548027 2.5679418 -5.7031738 -28.508848 -596.11497 0 100900 -596.11499 -596.11499 -0.43791589 -4.7179167 -1.5809682 4.9851372 -596.11499 0 101000 -596.11499 -596.11499 0.84487356 -0.2796072 2.8981161 -0.083888241 -596.11499 0 101100 -596.11499 -596.11499 -1.0135755 -1.3657835 -1.5635221 -0.11142103 -596.11499 0 101200 -596.11499 -596.11499 -0.3998048 -0.11860775 -0.43303423 -0.64777243 -596.11499 0 101300 -596.11499 -596.11499 -0.0072025134 -0.011725992 0.0021210322 -0.012002581 -596.11499 0 101400 -596.11499 -596.11499 3.8842974e-07 -1.2089888e-06 4.5769715e-06 -2.2026935e-06 -596.11499 0 101500 -596.11499 -596.11499 5.0612969e-08 3.1405327e-07 4.7645209e-07 -6.3866645e-07 -596.11499 0 101600 -596.11499 -596.11499 -2.1025992e-09 -5.3182625e-09 -2.7709443e-10 -7.1244065e-10 -596.11499 0 101656 -596.11499 -596.11499 7.4760586e-09 -1.8683597e-09 -5.1288099e-10 2.4809417e-08 -596.11499 0 Loop time of 1.78297 on 1 procs for 1003 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.078840569 -596.114991738 -596.114991738 Force two-norm initial, final = 6.19946 4.3573e-11 Force max component initial, final = 6.02558 4.21507e-11 Final line search alpha, max atom move = 1 4.21507e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3045 | 1.3045 | 1.3045 | 0.0 | 73.17 Neigh | 0.24918 | 0.24918 | 0.24918 | 0.0 | 13.98 Comm | 0.080979 | 0.080979 | 0.080979 | 0.0 | 4.54 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.06 Other | | 0.147 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 228 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101656 -595.81589 -595.81589 940.9246 -175.76275 4.5691698 2993.9674 -595.81589 0 101700 -595.84031 -595.84031 -13.198071 33.567914 4.1065744 -77.268703 -595.84031 0 101800 -595.84191 -595.84191 0.20456711 5.8506622 0.76567929 -6.0026402 -595.84191 0 101900 -595.84199 -595.84199 0.18734146 -1.4683837 0.75549978 1.2749083 -595.84199 0 102000 -595.84199 -595.84199 0.93173282 0.43439667 2.9586742 -0.59787238 -595.84199 0 102100 -595.84199 -595.84199 0.31613731 -1.1014949 0.67604358 1.3738632 -595.84199 0 102200 -595.84199 -595.84199 -0.27485035 0.20345751 -0.90026411 -0.12774447 -595.84199 0 102300 -595.84199 -595.84199 0.2997487 -0.17807509 0.49026458 0.58705662 -595.84199 0 102400 -595.84199 -595.84199 -0.048843846 0.053214355 -0.063348908 -0.13639698 -595.84199 0 102500 -595.84199 -595.84199 -0.01500954 -0.0083735224 -0.016666391 -0.019988708 -595.84199 0 102570 -595.84199 -595.84199 -0.034509285 -0.029367413 -0.019389403 -0.054771038 -595.84199 0 Loop time of 1.6352 on 1 procs for 914 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.815889658 -595.841994133 -595.841994133 Force two-norm initial, final = 5.238 0.000142826 Force max component initial, final = 5.08925 9.31017e-05 Final line search alpha, max atom move = 1 9.31017e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 76.18 Neigh | 0.18162 | 0.18162 | 0.18162 | 0.0 | 11.11 Comm | 0.05999 | 0.05999 | 0.05999 | 0.0 | 3.67 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.06 Other | | 0.1466 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102570 -595.60117 -595.60117 762.74604 -180.64962 11.697847 2457.1899 -595.60117 0 102600 -595.61748 -595.61748 -18.498514 -33.272638 -14.651383 -7.5715224 -595.61748 0 102700 -595.61897 -595.61897 23.974377 30.827172 20.435646 20.660313 -595.61897 0 102800 -595.61898 -595.61898 -1.6962218 -2.0132153 0.43106899 -3.5065192 -595.61898 0 102900 -595.61898 -595.61898 0.07397879 -0.41988246 0.72683243 -0.085013602 -595.61898 0 103000 -595.61898 -595.61898 0.25198219 0.1916531 0.25513007 0.30916341 -595.61898 0 103100 -595.61898 -595.61898 0.076735998 0.099637356 0.020978757 0.10959188 -595.61898 0 103200 -595.61898 -595.61898 0.18193916 0.10328433 0.18442299 0.25811018 -595.61898 0 103300 -595.61898 -595.61898 0.0046373073 -0.13437533 -0.36026543 0.50855268 -595.61898 0 103400 -595.61898 -595.61898 -0.0022914139 -0.0019376018 -0.00053432726 -0.0044023126 -595.61898 0 103500 -595.61898 -595.61898 -0.00016012857 -0.00023143761 0.00010645097 -0.00035539907 -595.61898 0 103581 -595.61898 -595.61898 0.00010173251 -0.00016904861 0.00050481331 -3.0567182e-05 -595.61898 0 Loop time of 1.82881 on 1 procs for 1011 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.601168795 -595.618977254 -595.618977254 Force two-norm initial, final = 4.30264 9.08282e-07 Force max component initial, final = 4.17861 8.58743e-07 Final line search alpha, max atom move = 1 8.58743e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 75.80 Neigh | 0.19428 | 0.19428 | 0.19428 | 0.0 | 10.62 Comm | 0.069968 | 0.069968 | 0.069968 | 0.0 | 3.83 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.07 Other | | 0.1769 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103581 -595.43209 -595.43209 599.5056 -156.99368 15.474578 1940.0359 -595.43209 0 103600 -595.44179 -595.44179 -460.01506 -580.40687 -262.72834 -536.90996 -595.44179 0 103700 -595.4433 -595.4433 -5.8291225 2.3343385 0.018740431 -19.840446 -595.4433 0 103800 -595.44334 -595.44334 1.6555057 -15.878611 4.1789173 16.666211 -595.44334 0 103900 -595.44334 -595.44334 -3.1117864 5.1596175 -10.039827 -4.4551503 -595.44334 0 104000 -595.44334 -595.44334 0.025791643 -0.71330045 0.67924832 0.11142706 -595.44334 0 104100 -595.44334 -595.44334 0.11299231 0.11217947 0.054440841 0.17235661 -595.44334 0 104187 -595.44334 -595.44334 0.030022209 0.01412379 0.022870189 0.05307265 -595.44334 0 Loop time of 1.23492 on 1 procs for 606 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.432090807 -595.443343476 -595.443343476 Force two-norm initial, final = 3.39873 0.000103706 Force max component initial, final = 3.30035 9.02865e-05 Final line search alpha, max atom move = 1 9.02865e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84691 | 0.84691 | 0.84691 | 0.0 | 68.58 Neigh | 0.2157 | 0.2157 | 0.2157 | 0.0 | 17.47 Comm | 0.063196 | 0.063196 | 0.063196 | 0.0 | 5.12 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.1083 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104187 -595.30621 -595.30621 439.83085 -129.98715 16.659442 1432.8203 -595.30621 0 104200 -595.31124 -595.31124 -36.32441 -57.409641 -62.834975 11.271386 -595.31124 0 104300 -595.31246 -595.31246 -8.9070353 -10.759133 -6.2920479 -9.6699253 -595.31246 0 104400 -595.31252 -595.31252 0.56076033 4.2485115 0.014342433 -2.5805729 -595.31252 0 104500 -595.31252 -595.31252 -0.0057498346 0.027291769 0.016483366 -0.061024638 -595.31252 0 104562 -595.31252 -595.31252 -0.011110793 0.045126191 -0.074295471 -0.0041630997 -595.31252 0 Loop time of 0.78925 on 1 procs for 375 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.306206312 -595.312516464 -595.312516464 Force two-norm initial, final = 2.51284 0.000157866 Force max component initial, final = 2.43819 0.000126452 Final line search alpha, max atom move = 1 0.000126452 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50668 | 0.50668 | 0.50668 | 0.0 | 64.20 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 23.23 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 4.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.05 Other | | 0.06553 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104562 -595.22185 -595.22185 282.31273 -91.964288 -9.675382 948.57786 -595.22185 0 104600 -595.22444 -595.22444 9.6751846 -7.4419221 -3.3479213 39.815397 -595.22444 0 104700 -595.22467 -595.22467 -8.0736649 -0.38322256 -10.671327 -13.166445 -595.22467 0 104800 -595.22468 -595.22468 0.056162335 0.04158807 -0.35903666 0.4859356 -595.22468 0 104900 -595.22468 -595.22468 0.19287326 0.59744248 -0.81471053 0.79588783 -595.22468 0 105000 -595.22468 -595.22468 -0.091931929 -0.22334898 -0.070881192 0.018434387 -595.22468 0 105100 -595.22468 -595.22468 -0.058871663 -0.16401834 0.049979503 -0.06257615 -595.22468 0 105200 -595.22468 -595.22468 -0.04762396 0.078779883 -0.15805514 -0.06359662 -595.22468 0 105300 -595.22468 -595.22468 -0.044056538 0.012090304 -0.14110122 -0.0031587029 -595.22468 0 105400 -595.22468 -595.22468 4.0179741e-05 6.0076699e-05 -2.1156987e-05 8.1619512e-05 -595.22468 0 105500 -595.22468 -595.22468 -1.9317405e-05 -1.0666214e-06 -3.1088927e-05 -2.5796667e-05 -595.22468 0 105600 -595.22468 -595.22468 -4.2068083e-07 -5.1656518e-07 -4.3535906e-07 -3.1011824e-07 -595.22468 0 105635 -595.22468 -595.22468 -8.2736836e-08 -1.6694813e-07 -6.0803075e-08 -2.0459308e-08 -595.22468 0 Loop time of 1.95396 on 1 procs for 1073 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.221851391 -595.224676737 -595.224676737 Force two-norm initial, final = 1.66501 3.0499e-10 Force max component initial, final = 1.61453 2.84199e-10 Final line search alpha, max atom move = 1 2.84199e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 75.93 Neigh | 0.19913 | 0.19913 | 0.19913 | 0.0 | 10.19 Comm | 0.068194 | 0.068194 | 0.068194 | 0.0 | 3.49 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.06 Other | | 0.2014 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105635 -595.17786 -595.17786 142.94008 -57.193781 -1.6465408 487.66057 -595.17786 0 105700 -595.17861 -595.17861 6.2258493 13.54167 1.4103562 3.7255215 -595.17861 0 105800 -595.17863 -595.17863 0.84902367 1.1573331 1.3814428 0.0082950619 -595.17863 0 105900 -595.17863 -595.17863 -0.078736759 -0.83675905 -0.5435689 1.1441177 -595.17863 0 106000 -595.17863 -595.17863 -0.28619985 0.058863148 -0.42213115 -0.49533155 -595.17863 0 106100 -595.17863 -595.17863 -0.022040979 -0.065507518 0.0083161351 -0.008931554 -595.17863 0 106200 -595.17863 -595.17863 0.010257215 -0.0054301196 0.032675939 0.0035258262 -595.17863 0 106300 -595.17863 -595.17863 0.0016479556 0.0015394296 -0.00024248285 0.00364692 -595.17863 0 106400 -595.17863 -595.17863 3.2201787e-06 2.9757127e-05 -2.7691206e-05 7.5946153e-06 -595.17863 0 106500 -595.17863 -595.17863 4.3322494e-09 -4.8759372e-08 -4.2698008e-08 1.0445413e-07 -595.17863 0 106545 -595.17863 -595.17863 4.2829317e-09 4.8951404e-09 -9.9198725e-09 1.7873527e-08 -595.17863 0 Loop time of 1.55086 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.177858135 -595.178632767 -595.178632767 Force two-norm initial, final = 0.858289 3.94594e-11 Force max component initial, final = 0.830144 3.04261e-11 Final line search alpha, max atom move = 1 3.04261e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 78.13 Neigh | 0.12682 | 0.12682 | 0.12682 | 0.0 | 8.18 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 3.71 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.07 Other | | 0.1535 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106545 -595.17347 -595.17347 28.876046 19.396992 1.4754264 65.755721 -595.17347 0 106600 -595.17348 -595.17348 1.497085 4.3352397 -1.0733416 1.2293568 -595.17348 0 106700 -595.17348 -595.17348 0.031129397 0.083987506 -0.19488407 0.20428476 -595.17348 0 106800 -595.17348 -595.17348 -0.092417012 0.0024966365 0.16166643 -0.4414141 -595.17348 0 106900 -595.17348 -595.17348 0.031588499 0.052332843 0.027979472 0.014453181 -595.17348 0 107000 -595.17348 -595.17348 0.036078535 0.048036986 -0.022125894 0.082324514 -595.17348 0 107100 -595.17348 -595.17348 0.0017734341 0.0023019375 0.0013497585 0.0016686062 -595.17348 0 107200 -595.17348 -595.17348 6.3987628e-05 -6.4281181e-05 0.00021532964 4.0914427e-05 -595.17348 0 107300 -595.17348 -595.17348 2.353977e-06 4.5485892e-06 4.0396006e-07 2.1093818e-06 -595.17348 0 107400 -595.17348 -595.17348 1.1003069e-07 1.0417182e-07 1.4542368e-07 8.0496567e-08 -595.17348 0 107496 -595.17348 -595.17348 -2.6511995e-09 1.8831392e-08 -1.3544891e-08 -1.32401e-08 -595.17348 0 Loop time of 1.55368 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.17347214 -595.173484563 -595.173484563 Force two-norm initial, final = 0.11904 4.9277e-11 Force max component initial, final = 0.111944 3.20594e-11 Final line search alpha, max atom move = 1 3.20594e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.296 | 1.296 | 1.296 | 0.0 | 83.41 Neigh | 0.034081 | 0.034081 | 0.034081 | 0.0 | 2.19 Comm | 0.055421 | 0.055421 | 0.055421 | 0.0 | 3.57 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.07 Other | | 0.1669 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107496 -595.20822 -595.20822 -106.5936 40.977463 2.2463596 -363.00461 -595.20822 0 107500 -595.20844 -595.20844 169.62207 252.53357 364.24289 -107.91027 -595.20844 0 107600 -595.20866 -595.20866 3.8400014 3.1054855 1.7806016 6.6339171 -595.20866 0 107700 -595.20867 -595.20867 0.37441367 -0.24286333 0.22436452 1.1417398 -595.20867 0 107800 -595.20867 -595.20867 -0.16214029 0.17277765 0.15021487 -0.80941339 -595.20867 0 107900 -595.20867 -595.20867 -0.021895326 -0.035287048 -0.15438957 0.12399064 -595.20867 0 108000 -595.20867 -595.20867 -0.02561098 -0.024767989 -0.018980903 -0.03308405 -595.20867 0 108088 -595.20867 -595.20867 -0.035970489 -0.038322776 -0.012453598 -0.057135093 -595.20867 0 Loop time of 1.05831 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.208219099 -595.208670605 -595.208670605 Force two-norm initial, final = 0.638656 0.000119956 Force max component initial, final = 0.617997 9.72695e-05 Final line search alpha, max atom move = 1 9.72695e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77031 | 0.77031 | 0.77031 | 0.0 | 72.79 Neigh | 0.14727 | 0.14727 | 0.14727 | 0.0 | 13.92 Comm | 0.0418 | 0.0418 | 0.0418 | 0.0 | 3.95 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.09814 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108088 -595.28305 -595.28305 -245.96759 67.481682 -9.5019747 -795.88248 -595.28305 0 108100 -595.28473 -595.28473 -19.165697 55.368522 -14.865033 -98.000579 -595.28473 0 108200 -595.28514 -595.28514 -1.7784819 -21.997974 21.45304 -4.7905123 -595.28514 0 108300 -595.28516 -595.28516 1.1004401 1.0054531 1.0942189 1.2016483 -595.28516 0 108400 -595.28516 -595.28516 -0.19360851 -0.24868009 -0.88342811 0.55128267 -595.28516 0 108500 -595.28516 -595.28516 -0.0011455579 0.01089373 -0.014938947 0.0006085431 -595.28516 0 108600 -595.28516 -595.28516 0.0028452468 -0.027393131 0.02203113 0.013897741 -595.28516 0 108700 -595.28516 -595.28516 -0.0037652494 -0.0063752103 0.0041836733 -0.0091042112 -595.28516 0 108748 -595.28516 -595.28516 -0.0051202771 0.0031815824 -0.012722728 -0.0058196862 -595.28516 0 Loop time of 1.22276 on 1 procs for 660 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.283047015 -595.285159491 -595.285159491 Force two-norm initial, final = 1.39484 3.17501e-05 Force max component initial, final = 1.35487 2.16559e-05 Final line search alpha, max atom move = 1 2.16559e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90009 | 0.90009 | 0.90009 | 0.0 | 73.61 Neigh | 0.15914 | 0.15914 | 0.15914 | 0.0 | 13.01 Comm | 0.048076 | 0.048076 | 0.048076 | 0.0 | 3.93 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1145 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108748 -595.39925 -595.39925 -370.18184 100.11699 -5.5248515 -1205.1377 -595.39925 0 108800 -595.40399 -595.40399 -23.965123 62.479724 -90.292414 -44.082678 -595.40399 0 108900 -595.4042 -595.4042 4.2328699 -0.42013833 -21.673832 34.79258 -595.4042 0 109000 -595.40421 -595.40421 0.76918524 0.6348452 0.61922441 1.0534861 -595.40421 0 109100 -595.40421 -595.40421 -1.1719819 -1.9782582 -0.45074481 -1.0869429 -595.40421 0 109200 -595.40421 -595.40421 0.14275538 0.19887666 0.23792751 -0.008538039 -595.40421 0 109300 -595.40421 -595.40421 0.20529087 0.037825223 0.34966726 0.22838011 -595.40421 0 109400 -595.40421 -595.40421 0.10183868 0.33599773 0.042780826 -0.073262512 -595.40421 0 109500 -595.40421 -595.40421 0.010447744 -0.018946078 -0.025776265 0.076065574 -595.40421 0 109600 -595.40421 -595.40421 0.0013623921 -0.0015164002 0.00082307651 0.0047805 -595.40421 0 109700 -595.40421 -595.40421 0.0041474748 -0.0030667089 -0.002349944 0.017859077 -595.40421 0 109800 -595.40421 -595.40421 0.0053885652 0.0088620988 -0.00012696804 0.0074305648 -595.40421 0 109900 -595.40421 -595.40421 8.9567831e-05 0.00012875133 5.2319871e-05 8.7632298e-05 -595.40421 0 110000 -595.40421 -595.40421 1.5560092e-07 3.93967e-07 1.9046339e-07 -1.1762764e-07 -595.40421 0 110065 -595.40421 -595.40421 -1.39971e-08 -1.1867436e-08 -7.0025215e-09 -2.3121344e-08 -595.40421 0 Loop time of 2.23999 on 1 procs for 1317 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.399248966 -595.404213078 -595.404213078 Force two-norm initial, final = 2.1122 4.65448e-11 Force max component initial, final = 2.05129 3.93552e-11 Final line search alpha, max atom move = 1 3.93552e-11 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 77.99 Neigh | 0.18426 | 0.18426 | 0.18426 | 0.0 | 8.23 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 3.78 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.02 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.07 Other | | 0.2222 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51808 ave 51808 max 51808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51808 Ave neighs/atom = 446.621 Neighbor list builds = 164 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110065 -595.55841 -595.55841 -517.12935 117.45401 -34.732048 -1634.11 -595.55841 0 110100 -595.56698 -595.56698 -12.771969 -23.465628 -13.325328 -1.5249505 -595.56698 0 110200 -595.56753 -595.56753 -122.39006 -29.315788 -282.09317 -55.761213 -595.56753 0 110300 -595.56758 -595.56758 -3.8352495 -3.135655 -4.9937564 -3.376337 -595.56758 0 110400 -595.56758 -595.56758 -0.13214456 -0.26678932 -0.178229 0.048584643 -595.56758 0 110500 -595.56758 -595.56758 -0.70512434 -0.76394802 -1.0278419 -0.32358308 -595.56758 0 110600 -595.56758 -595.56758 0.38684008 0.28681236 0.53329839 0.34040949 -595.56758 0 110700 -595.56758 -595.56758 0.016729467 -0.0027963156 0.087503604 -0.034518886 -595.56758 0 110800 -595.56758 -595.56758 0.0026028938 0.0039424004 0.0035227611 0.00034352005 -595.56758 0 110895 -595.56758 -595.56758 -3.5126447e-07 5.1698e-07 -1.9347196e-06 3.6394618e-07 -595.56758 0 Loop time of 1.66863 on 1 procs for 830 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.558407061 -595.567581155 -595.567581155 Force two-norm initial, final = 2.86079 1.75981e-08 Force max component initial, final = 2.7809 3.58595e-09 Final line search alpha, max atom move = 1 3.58595e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2674 | 1.2674 | 1.2674 | 0.0 | 75.96 Neigh | 0.18144 | 0.18144 | 0.18144 | 0.0 | 10.87 Comm | 0.063041 | 0.063041 | 0.063041 | 0.0 | 3.78 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.06 Other | | 0.1555 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51878 ave 51878 max 51878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51878 Ave neighs/atom = 447.224 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110895 -595.76301 -595.76301 -631.0848 145.86917 -7.1181891 -2032.0054 -595.76301 0 110900 -595.77222 -595.77222 -958.98093 -613.60233 -666.66894 -1596.6715 -595.77222 0 111000 -595.77735 -595.77735 -7.7121292 -11.603619 -2.5780515 -8.9547174 -595.77735 0 111100 -595.77756 -595.77756 1.0049426 -0.79727338 3.5962933 0.21580799 -595.77756 0 111200 -595.77756 -595.77756 0.36772465 -0.21196335 0.95084496 0.36429232 -595.77756 0 111300 -595.77756 -595.77756 0.061782679 0.081759315 0.066736684 0.036852039 -595.77756 0 111400 -595.77756 -595.77756 -0.019943845 -0.023408243 -0.022881774 -0.013541519 -595.77756 0 111500 -595.77756 -595.77756 -0.041630152 -0.08247193 -0.056303266 0.013884741 -595.77756 0 111600 -595.77756 -595.77756 -0.010295229 -0.040878879 0.023362449 -0.013369256 -595.77756 0 111700 -595.77756 -595.77756 -2.4362657e-05 -0.00028377113 -3.2979687e-05 0.00024366285 -595.77756 0 111800 -595.77756 -595.77756 6.8967951e-07 3.4406812e-07 1.1938438e-06 5.3112664e-07 -595.77756 0 111900 -595.77756 -595.77756 1.2908266e-08 8.9754325e-09 3.1218521e-09 2.6627513e-08 -595.77756 0 111907 -595.77756 -595.77756 -4.3895182e-08 -8.26415e-08 -8.916746e-08 4.0123413e-08 -595.77756 0 Loop time of 1.80324 on 1 procs for 1012 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.763009227 -595.777558785 -595.777558785 Force two-norm initial, final = 3.5574 2.19122e-10 Force max component initial, final = 3.45707 1.51655e-10 Final line search alpha, max atom move = 1 1.51655e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 75.92 Neigh | 0.18846 | 0.18846 | 0.18846 | 0.0 | 10.45 Comm | 0.069231 | 0.069231 | 0.069231 | 0.0 | 3.84 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.06 Other | | 0.1751 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 168 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111907 -596.01542 -596.01542 -765.84021 143.43604 -5.6900964 -2435.2666 -596.01542 0 112000 -596.03626 -596.03626 -78.850043 -106.88839 -136.08304 6.4213058 -596.03626 0 112100 -596.03674 -596.03674 -4.5670901 -12.804562 -8.5468963 7.6501883 -596.03674 0 112200 -596.03675 -596.03675 3.7733627 6.9569592 4.5214808 -0.15835206 -596.03675 0 112300 -596.03675 -596.03675 0.83460452 -0.10825422 0.9729644 1.6391034 -596.03675 0 112400 -596.03675 -596.03675 -0.78173215 -1.2547199 -0.49514253 -0.59533403 -596.03675 0 112500 -596.03675 -596.03675 -0.073470062 -0.018376929 -0.094807097 -0.10722616 -596.03675 0 112600 -596.03675 -596.03675 -0.14540246 -0.27318743 -0.14279245 -0.020227498 -596.03675 0 112700 -596.03675 -596.03675 -0.053649133 -0.032464318 -0.018745265 -0.10973782 -596.03675 0 112764 -596.03675 -596.03675 -0.064003553 -0.11665825 -0.057618381 -0.01773403 -596.03675 0 Loop time of 1.61196 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.015417968 -596.036751702 -596.036751702 Force two-norm initial, final = 4.26003 0.000263212 Force max component initial, final = 4.14173 0.000198314 Final line search alpha, max atom move = 1 0.000198314 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 69.95 Neigh | 0.27318 | 0.27318 | 0.27318 | 0.0 | 16.95 Comm | 0.066509 | 0.066509 | 0.066509 | 0.0 | 4.13 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1436 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 254 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112764 -596.31843 -596.31843 -895.35899 136.31662 -1.945151 -2820.4484 -596.31843 0 112800 -596.3451 -596.3451 30.095973 18.44413 -22.124597 93.968387 -596.3451 0 112900 -596.34748 -596.34748 109.31854 207.22509 -90.308052 211.03857 -596.34748 0 113000 -596.34776 -596.34776 1.6260146 1.062328 2.7042352 1.1114805 -596.34776 0 113100 -596.34776 -596.34776 -0.46710235 -0.94649541 -0.30267112 -0.15214052 -596.34776 0 113200 -596.34776 -596.34776 0.69013597 1.3892086 0.66003876 0.021160523 -596.34776 0 113300 -596.34776 -596.34776 0.37103045 0.15833455 0.10460096 0.85015585 -596.34776 0 113400 -596.34776 -596.34776 0.24362133 0.10439314 0.066236633 0.56023421 -596.34776 0 113500 -596.34776 -596.34776 -0.9521595 -1.8511388 -0.41386301 -0.59147675 -596.34776 0 113600 -596.34776 -596.34776 0.042484506 -0.018131207 -0.0021703445 0.14775507 -596.34776 0 113700 -596.34776 -596.34776 0.077872604 0.10031599 -0.013765616 0.14706744 -596.34776 0 113800 -596.34776 -596.34776 0.027451613 0.023565853 0.030902087 0.027886898 -596.34776 0 113900 -596.34776 -596.34776 -5.308773e-05 0.0002764294 -0.0008580852 0.00042239261 -596.34776 0 114000 -596.34776 -596.34776 -1.3167217e-05 -4.3706283e-05 -5.0256904e-06 9.230321e-06 -596.34776 0 114100 -596.34776 -596.34776 -2.2168925e-08 1.2338743e-07 -7.2812491e-08 -1.1708171e-07 -596.34776 0 114127 -596.34776 -596.34776 -7.9749318e-07 -7.9293848e-07 -3.6075802e-07 -1.238783e-06 -596.34776 0 Loop time of 2.39901 on 1 procs for 1363 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.318432159 -596.347762331 -596.347762331 Force two-norm initial, final = 4.93201 2.63298e-09 Force max component initial, final = 4.79485 2.10598e-09 Final line search alpha, max atom move = 1 2.10598e-09 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8514 | 1.8514 | 1.8514 | 0.0 | 77.18 Neigh | 0.2138 | 0.2138 | 0.2138 | 0.0 | 8.91 Comm | 0.097733 | 0.097733 | 0.097733 | 0.0 | 4.07 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.02 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.07 Other | | 0.2341 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 Neighbor list builds = 195 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114127 -596.67379 -596.67379 -1030.6821 94.702778 3.59169 -3190.3407 -596.67379 0 114200 -596.71137 -596.71137 10.390402 16.437965 35.895108 -21.161868 -596.71137 0 114300 -596.71226 -596.71226 0.63162223 2.2930139 3.4558194 -3.8539666 -596.71226 0 114400 -596.71228 -596.71228 -2.0640972 -4.0905871 0.33894401 -2.4406486 -596.71228 0 114500 -596.71228 -596.71228 -1.1354461 -2.278423 -2.9377912 1.8098758 -596.71228 0 114600 -596.71228 -596.71228 0.16051843 0.15777122 0.1086839 0.21510019 -596.71228 0 114700 -596.71228 -596.71228 -0.010594293 -0.032853855 0.0453409 -0.044269922 -596.71228 0 114800 -596.71228 -596.71228 -0.00071961875 -0.0011668719 -0.00025986086 -0.00073212347 -596.71228 0 114900 -596.71228 -596.71228 -4.5461023e-08 -6.0904655e-08 -1.7351578e-09 -7.3743256e-08 -596.71228 0 114963 -596.71228 -596.71228 -1.757933e-09 3.7180748e-08 -3.0437385e-08 -1.2017163e-08 -596.71228 0 Loop time of 1.50051 on 1 procs for 836 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.673787458 -596.712280244 -596.712280244 Force two-norm initial, final = 5.5756 8.96123e-11 Force max component initial, final = 5.4211 6.31394e-11 Final line search alpha, max atom move = 1 6.31394e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 73.00 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 13.82 Comm | 0.057874 | 0.057874 | 0.057874 | 0.0 | 3.86 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1388 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114963 -597.08183 -597.08183 -1158.5331 26.849138 18.503139 -3520.9515 -597.08183 0 115000 -597.12675 -597.12675 55.979295 103.76777 9.3957655 54.774345 -597.12675 0 115100 -597.12962 -597.12962 -12.320953 -14.862904 -21.390221 -0.70973492 -597.12962 0 115200 -597.12968 -597.12968 5.6956843 14.813409 -5.5853653 7.8590095 -597.12968 0 115300 -597.12968 -597.12968 0.1321877 0.12668563 0.0082664363 0.26161102 -597.12968 0 115400 -597.12968 -597.12968 0.57331647 0.68639546 -0.059052352 1.0926063 -597.12968 0 115500 -597.12968 -597.12968 -0.081109253 -0.045190145 -0.015147525 -0.18299009 -597.12968 0 115600 -597.12968 -597.12968 -0.011372624 0.0051325708 0.0086357598 -0.047886204 -597.12968 0 115629 -597.12968 -597.12968 -0.02457041 -0.057745118 -0.051671441 0.035705328 -597.12968 0 Loop time of 1.26904 on 1 procs for 666 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.081832425 -597.129684946 -597.129684946 Force two-norm initial, final = 6.15204 0.000168836 Force max component initial, final = 5.97963 9.80016e-05 Final line search alpha, max atom move = 1 9.80016e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8971 | 0.8971 | 0.8971 | 0.0 | 70.69 Neigh | 0.20235 | 0.20235 | 0.20235 | 0.0 | 15.95 Comm | 0.050946 | 0.050946 | 0.050946 | 0.0 | 4.01 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.06 Other | | 0.1177 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 Neighbor list builds = 186 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115629 -597.53751 -597.53751 -1254.9268 -56.871589 58.109881 -3766.0186 -597.53751 0 115700 -597.59197 -597.59197 -129.72282 -264.93285 -75.038827 -49.196795 -597.59197 0 115800 -597.59367 -597.59367 45.373575 4.5571388 46.785353 84.778234 -597.59367 0 115900 -597.59371 -597.59371 8.6160568 -3.549272 20.481345 8.9160973 -597.59371 0 116000 -597.59372 -597.59372 -0.52733584 -0.080767777 -0.59975209 -0.90148766 -597.59372 0 116100 -597.59372 -597.59372 0.088066052 0.10486362 0.033010718 0.12632382 -597.59372 0 116200 -597.59372 -597.59372 0.20746137 0.38440095 -0.17186376 0.40984691 -597.59372 0 116240 -597.59372 -597.59372 -0.0029605148 -0.0084686592 0.0082649287 -0.0086778139 -597.59372 0 Loop time of 1.23115 on 1 procs for 611 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.537510129 -597.593717166 -597.593717166 Force two-norm initial, final = 6.58357 2.90303e-05 Force max component initial, final = 6.39205 1.47296e-05 Final line search alpha, max atom move = 1 1.47296e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79787 | 0.79787 | 0.79787 | 0.0 | 64.81 Neigh | 0.27789 | 0.27789 | 0.27789 | 0.0 | 22.57 Comm | 0.052371 | 0.052371 | 0.052371 | 0.0 | 4.25 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1022 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 254 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116240 -598.02824 -598.02824 -1318.5177 -186.71164 116.11482 -3884.9562 -598.02824 0 116300 -598.08704 -598.08704 -45.972124 -271.6748 220.61644 -86.858012 -598.08704 0 116400 -598.08965 -598.08965 3.8493707 0.48830592 0.043881561 11.015925 -598.08965 0 116500 -598.08968 -598.08968 -21.415482 -12.419471 -4.3800954 -47.446878 -598.08968 0 116600 -598.08968 -598.08968 -1.4748829 -1.0686108 -1.311761 -2.044277 -598.08968 0 116700 -598.08968 -598.08968 0.23193802 -0.19188473 0.81849941 0.069199385 -598.08968 0 116800 -598.08968 -598.08968 0.19854708 0.5933146 0.063374886 -0.061048235 -598.08968 0 116900 -598.08968 -598.08968 -0.034788856 0.13795069 -0.30063989 0.058322626 -598.08968 0 117000 -598.08968 -598.08968 0.111586 -0.05000083 0.322534 0.062224829 -598.08968 0 117086 -598.08968 -598.08968 0.020617198 -0.0033489181 0.051928988 0.013271524 -598.08968 0 Loop time of 1.74858 on 1 procs for 846 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.02824125 -598.089681395 -598.089681395 Force two-norm initial, final = 6.8027 0.000109313 Force max component initial, final = 6.58982 8.8032e-05 Final line search alpha, max atom move = 1 8.8032e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 68.38 Neigh | 0.33565 | 0.33565 | 0.33565 | 0.0 | 19.20 Comm | 0.068282 | 0.068282 | 0.068282 | 0.0 | 3.90 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1477 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 279 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117086 -598.52887 -598.52887 -1314.935 -354.82774 208.23433 -3798.2117 -598.52887 0 117100 -598.57648 -598.57648 94.869718 -95.122453 -462.94192 842.67353 -598.57648 0 117200 -598.58814 -598.58814 -18.4397 5.2245784 -14.314742 -46.228936 -598.58814 0 117300 -598.58841 -598.58841 4.3812472 7.0364342 6.7949038 -0.68759643 -598.58841 0 117400 -598.58846 -598.58846 -1.6244989 -1.6370116 -1.2808365 -1.9556486 -598.58846 0 117500 -598.58846 -598.58846 6.1284307 -0.4751039 8.9540591 9.9063368 -598.58846 0 117600 -598.58846 -598.58846 0.64107825 0.36546948 0.36768387 1.1900814 -598.58846 0 117700 -598.58846 -598.58846 0.057688612 0.024468448 0.1364946 0.012102789 -598.58846 0 117789 -598.58846 -598.58846 -0.000266305 -0.002513529 0.0049499856 -0.0032353716 -598.58846 0 Loop time of 1.69877 on 1 procs for 703 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.528873689 -598.58846217 -598.58846217 Force two-norm initial, final = 6.68024 1.17906e-05 Force max component initial, final = 6.43858 8.38604e-06 Final line search alpha, max atom move = 1 8.38604e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 65.29 Neigh | 0.38273 | 0.38273 | 0.38273 | 0.0 | 22.53 Comm | 0.068881 | 0.068881 | 0.068881 | 0.0 | 4.05 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.05 Other | | 0.137 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 Neighbor list builds = 260 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117789 -598.99543 -598.99543 -1230.222 -561.59834 331.86285 -3460.9304 -598.99543 0 117800 -599.03387 -599.03387 987.12775 1636.8921 1152.1863 172.30479 -599.03387 0 117900 -599.04406 -599.04406 46.112522 90.278474 35.518733 12.540359 -599.04406 0 118000 -599.04441 -599.04441 11.108304 22.558177 -10.65397 21.420706 -599.04441 0 118100 -599.04442 -599.04442 -0.96864145 4.5534449 -1.9359835 -5.5233858 -599.04442 0 118200 -599.04443 -599.04443 -0.39991286 -0.42567524 -0.41883868 -0.35522467 -599.04443 0 118300 -599.04443 -599.04443 -1.1781507 -0.44445664 -3.7420775 0.65208213 -599.04443 0 118400 -599.04443 -599.04443 0.018777609 -0.15001587 0.38785025 -0.18150156 -599.04443 0 118500 -599.04443 -599.04443 0.021983942 0.066259052 0.04757611 -0.047883337 -599.04443 0 118600 -599.04443 -599.04443 0.0050062358 0.029529528 -0.0044061122 -0.010104709 -599.04443 0 118700 -599.04443 -599.04443 0.0010139121 0.00088562733 0.0014527111 0.00070339789 -599.04443 0 118759 -599.04443 -599.04443 -2.103362e-05 4.302334e-05 -7.4888649e-05 -3.123555e-05 -599.04443 0 Loop time of 1.69778 on 1 procs for 970 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.99543389 -599.044427621 -599.044427621 Force two-norm initial, final = 6.15168 1.6086e-07 Force max component initial, final = 5.86334 1.26798e-07 Final line search alpha, max atom move = 1 1.26798e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 71.21 Neigh | 0.25531 | 0.25531 | 0.25531 | 0.0 | 15.04 Comm | 0.064528 | 0.064528 | 0.064528 | 0.0 | 3.80 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.1677 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 246 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118759 -599.37066 -599.37066 -970.91637 -756.05124 521.43484 -2678.1327 -599.37066 0 118800 -599.39845 -599.39845 -100.12515 -274.8773 -107.81457 82.316422 -599.39845 0 118900 -599.40019 -599.40019 -2.9063755 14.551508 -10.723476 -12.547158 -599.40019 0 119000 -599.40023 -599.40023 -2.9888784 -3.2071872 -8.4126925 2.6532445 -599.40023 0 119100 -599.40023 -599.40023 1.6567942 6.2196156 -3.7509366 2.5017036 -599.40023 0 119200 -599.40023 -599.40023 -0.094846833 -0.30226471 0.0076771682 0.010047041 -599.40023 0 119234 -599.40023 -599.40023 -0.041859283 0.013439845 -0.12375504 -0.015262652 -599.40023 0 Loop time of 1.42583 on 1 procs for 475 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.370656561 -599.400230173 -599.400230173 Force two-norm initial, final = 4.93775 0.00021354 Force max component initial, final = 4.53478 0.000209435 Final line search alpha, max atom move = 1 0.000209435 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94721 | 0.94721 | 0.94721 | 0.0 | 66.43 Neigh | 0.29911 | 0.29911 | 0.29911 | 0.0 | 20.98 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 2.69 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.04 Other | | 0.1405 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119234 -599.59738 -599.59738 -605.74428 -949.34856 719.77997 -1587.6643 -599.59738 0 119300 -599.6074 -599.6074 24.223041 -5.7943112 78.921862 -0.45842785 -599.6074 0 119400 -599.60763 -599.60763 -5.3632446 7.5339086 -3.8833437 -19.740299 -599.60763 0 119500 -599.60763 -599.60763 0.51045352 -2.8884408 -0.00025917109 4.4200605 -599.60763 0 119600 -599.60763 -599.60763 0.1964821 -1.3614756 0.46969754 1.4812244 -599.60763 0 119700 -599.60763 -599.60763 9.6488198e-06 0.076682505 -0.11777127 0.041117709 -599.60763 0 119800 -599.60763 -599.60763 -0.00054243598 -0.004286154 -0.0036845578 0.0063434038 -599.60763 0 119900 -599.60763 -599.60763 0.00011114194 7.2435963e-05 0.00020080826 6.0181606e-05 -599.60763 0 120000 -599.60763 -599.60763 -3.2291319e-07 -6.8094645e-09 -5.055869e-07 -4.5634319e-07 -599.60763 0 120037 -599.60763 -599.60763 1.9339188e-07 2.3237192e-07 1.0306511e-07 2.4473862e-07 -599.60763 0 Loop time of 1.81841 on 1 procs for 803 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.597379609 -599.60763303 -599.60763303 Force two-norm initial, final = 3.43282 5.99583e-10 Force max component initial, final = 2.68728 4.1427e-10 Final line search alpha, max atom move = 1 4.1427e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3704 | 1.3704 | 1.3704 | 0.0 | 75.36 Neigh | 0.22967 | 0.22967 | 0.22967 | 0.0 | 12.63 Comm | 0.052494 | 0.052494 | 0.052494 | 0.0 | 2.89 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1647 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 185 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120037 -599.65048 -599.65048 -125.85423 -959.663 909.7372 -327.63689 -599.65048 0 120100 -599.65129 -599.65129 2.5365559 -1.0893139 3.0255951 5.6733866 -599.65129 0 120200 -599.6513 -599.6513 -0.68867366 -4.871315 1.8625716 0.94272239 -599.6513 0 120300 -599.6513 -599.6513 -0.81451329 -1.1997315 -1.323585 0.079776677 -599.6513 0 120374 -599.6513 -599.6513 -0.0082613291 0.00066040818 0.0062618129 -0.031706208 -599.6513 0 Loop time of 0.904272 on 1 procs for 337 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.650477945 -599.651302363 -599.651302363 Force two-norm initial, final = 2.31015 7.73851e-05 Force max component initial, final = 1.62396 5.36545e-05 Final line search alpha, max atom move = 1 5.36545e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 67.12 Neigh | 0.15928 | 0.15928 | 0.15928 | 0.0 | 17.61 Comm | 0.025677 | 0.025677 | 0.025677 | 0.0 | 2.84 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.04 Other | | 0.1119 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120374 -599.53299 -599.53299 345.7213 65.525118 52.564414 919.07438 -599.53299 0 120400 -599.53578 -599.53578 -131.34138 -94.002683 -40.337882 -259.68359 -599.53578 0 120500 -599.53614 -599.53614 9.1806265 33.632812 -17.003189 10.912257 -599.53614 0 120600 -599.53615 -599.53615 -0.60414599 -5.9860243 10.474948 -6.3013614 -599.53615 0 120700 -599.53615 -599.53615 -0.39093607 -0.12110127 -1.0208347 -0.030872196 -599.53615 0 120800 -599.53615 -599.53615 -0.10043745 -0.36095322 -0.018268576 0.077909435 -599.53615 0 120865 -599.53615 -599.53615 0.0068157199 0.00059142169 0.011446932 0.0084088062 -599.53615 0 Loop time of 1.19202 on 1 procs for 491 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.532989906 -599.536152716 -599.536152716 Force two-norm initial, final = 1.61671 8.1875e-05 Force max component initial, final = 1.5552 1.93725e-05 Final line search alpha, max atom move = 1 1.93725e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76929 | 0.76929 | 0.76929 | 0.0 | 64.54 Neigh | 0.28154 | 0.28154 | 0.28154 | 0.0 | 23.62 Comm | 0.044118 | 0.044118 | 0.044118 | 0.0 | 3.70 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.05 Other | | 0.09632 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120865 -599.41487 -599.41487 360.01665 -855.92938 967.5516 968.42773 -599.41487 0 120900 -599.41842 -599.41842 -19.123896 -107.46836 -50.853093 100.94976 -599.41842 0 121000 -599.41865 -599.41865 -3.606101 0.054563047 12.482797 -23.355663 -599.41865 0 121100 -599.41866 -599.41866 -0.94324237 1.103989 -1.1878845 -2.7458316 -599.41866 0 121200 -599.41866 -599.41866 -0.14789419 -0.93789789 -0.0019780338 0.49619336 -599.41866 0 121300 -599.41866 -599.41866 -0.11931142 -0.56776255 -0.059831447 0.26965974 -599.41866 0 121400 -599.41866 -599.41866 -0.13548323 -0.017906136 -0.27006476 -0.1184788 -599.41866 0 121500 -599.41866 -599.41866 5.8143614e-05 0.013499772 0.0017744636 -0.015099805 -599.41866 0 121600 -599.41866 -599.41866 2.3936306e-06 0.00038907145 -0.00036913087 -1.2759683e-05 -599.41866 0 121700 -599.41866 -599.41866 -2.4783866e-08 -7.4049506e-08 -2.0964025e-08 2.0661934e-08 -599.41866 0 121762 -599.41866 -599.41866 -9.4275147e-08 1.9359235e-07 -1.7401192e-07 -3.0240586e-07 -599.41866 0 Loop time of 2.00027 on 1 procs for 897 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.414867517 -599.418660473 -599.418660473 Force two-norm initial, final = 2.76695 6.76861e-10 Force max component initial, final = 1.63891 5.11755e-10 Final line search alpha, max atom move = 1 5.11755e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5932 | 1.5932 | 1.5932 | 0.0 | 79.65 Neigh | 0.1314 | 0.1314 | 0.1314 | 0.0 | 6.57 Comm | 0.07427 | 0.07427 | 0.07427 | 0.0 | 3.71 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.05 Other | | 0.2001 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121762 -599.21747 -599.21747 608.54935 -752.64597 949.52997 1628.7641 -599.21747 0 121800 -599.22625 -599.22625 -27.89429 -16.622977 -23.330331 -43.729563 -599.22625 0 121900 -599.22692 -599.22692 -3.0802666 -5.4109754 -4.6440347 0.81421015 -599.22692 0 122000 -599.22694 -599.22694 1.0417543 1.0250401 0.068774283 2.0314484 -599.22694 0 122100 -599.22695 -599.22695 -0.978881 1.5480972 -3.5353054 -0.94943484 -599.22695 0 122200 -599.22695 -599.22695 -0.037333019 -0.067457868 -0.12076525 0.076224058 -599.22695 0 122300 -599.22695 -599.22695 0.0087740074 0.10407251 0.011022545 -0.088773031 -599.22695 0 122400 -599.22695 -599.22695 0.11643087 0.18423532 0.13094149 0.0341158 -599.22695 0 122500 -599.22695 -599.22695 -0.0043743604 -0.015622161 -0.021276574 0.023775654 -599.22695 0 122600 -599.22695 -599.22695 0.0005880637 -0.00047425864 0.00059696057 0.0016414892 -599.22695 0 122700 -599.22695 -599.22695 8.1221493e-05 -0.00038271631 0.00039796601 0.00022841478 -599.22695 0 122800 -599.22695 -599.22695 1.5276175e-07 3.0283186e-08 -1.6586983e-07 5.938719e-07 -599.22695 0 122900 -599.22695 -599.22695 -8.7781413e-09 -1.7096999e-08 -5.0966863e-09 -4.1407381e-09 -599.22695 0 122990 -599.22695 -599.22695 5.4764054e-09 9.262336e-09 -4.942735e-10 7.6611538e-09 -599.22695 0 Loop time of 2.56916 on 1 procs for 1228 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.217466737 -599.226945685 -599.226945685 Force two-norm initial, final = 3.51086 2.1605e-11 Force max component initial, final = 2.75677 1.56838e-11 Final line search alpha, max atom move = 1 1.56838e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 76.66 Neigh | 0.21314 | 0.21314 | 0.21314 | 0.0 | 8.30 Comm | 0.095153 | 0.095153 | 0.095153 | 0.0 | 3.70 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.05 Other | | 0.2897 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122990 -598.99776 -598.99776 694.35735 -624.41166 838.56278 1868.9209 -598.99776 0 123000 -599.00727 -599.00727 41.659862 636.1208 79.552463 -590.69367 -599.00727 0 123100 -599.00974 -599.00974 -4.5730476 5.7641282 -16.205586 -3.2776853 -599.00974 0 123200 -599.00979 -599.00979 0.10669695 -0.42132518 0.04573778 0.69567823 -599.00979 0 123300 -599.0098 -599.0098 0.48275256 0.27612105 1.4310929 -0.25895626 -599.0098 0 123400 -599.0098 -599.0098 3.0156867 5.3520447 1.2633367 2.4316786 -599.0098 0 123500 -599.0098 -599.0098 0.014878682 0.31777511 -0.31367864 0.040539567 -599.0098 0 123600 -599.0098 -599.0098 0.037554908 0.13180269 -0.047481861 0.028343893 -599.0098 0 123700 -599.0098 -599.0098 0.011357576 0.0061499682 0.026556691 0.0013660702 -599.0098 0 123800 -599.0098 -599.0098 0.002684695 -0.00039911664 0.0064263427 0.0020268588 -599.0098 0 123900 -599.0098 -599.0098 5.9109808e-05 6.2855233e-05 4.0012617e-05 7.4461573e-05 -599.0098 0 124000 -599.0098 -599.0098 4.6989044e-05 0.00012208591 3.2571213e-05 -1.3689993e-05 -599.0098 0 124085 -599.0098 -599.0098 -4.58986e-06 -8.6443421e-06 -8.8047656e-06 3.6795278e-06 -599.0098 0 Loop time of 2.06498 on 1 procs for 1095 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.997763745 -599.009796594 -599.009796594 Force two-norm initial, final = 3.71752 2.36238e-08 Force max component initial, final = 3.16392 1.49078e-08 Final line search alpha, max atom move = 1 1.49078e-08 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6438 | 1.6438 | 1.6438 | 0.0 | 79.60 Neigh | 0.15511 | 0.15511 | 0.15511 | 0.0 | 7.51 Comm | 0.065443 | 0.065443 | 0.065443 | 0.0 | 3.17 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Other | | 0.1992 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 151 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124085 -598.79098 -598.79098 658.99116 -515.54422 701.09516 1791.4225 -598.79098 0 124100 -598.8003 -598.8003 58.297329 -152.966 299.20956 28.648432 -598.8003 0 124200 -598.80191 -598.80191 -8.0437082 -35.522056 28.346858 -16.955927 -598.80191 0 124300 -598.80196 -598.80196 -0.29742114 0.066333119 -0.47069013 -0.48790641 -598.80196 0 124400 -598.80196 -598.80196 -1.020818 -0.92797953 1.8110536 -3.945528 -598.80196 0 124500 -598.80196 -598.80196 -0.031764686 -0.086410562 -0.11478226 0.10589877 -598.80196 0 124600 -598.80196 -598.80196 0.031109152 0.059449571 0.032205162 0.0016727237 -598.80196 0 124700 -598.80196 -598.80196 0.00054605448 0.0016312764 -0.0022150525 0.0022219396 -598.80196 0 124735 -598.80196 -598.80196 7.3137851e-05 0.0016364825 0.00075074883 -0.0021678177 -598.80196 0 Loop time of 1.20267 on 1 procs for 650 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.790984082 -598.801964998 -598.801964998 Force two-norm initial, final = 3.46308 7.69474e-06 Force max component initial, final = 3.03347 3.67066e-06 Final line search alpha, max atom move = 1 3.67066e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90016 | 0.90016 | 0.90016 | 0.0 | 74.85 Neigh | 0.15029 | 0.15029 | 0.15029 | 0.0 | 12.50 Comm | 0.057518 | 0.057518 | 0.057518 | 0.0 | 4.78 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.06 Other | | 0.09384 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124735 -598.61706 -598.61706 566.40438 -383.62382 561.20959 1521.6274 -598.61706 0 124800 -598.62472 -598.62472 44.780151 119.42215 43.726637 -28.808341 -598.62472 0 124900 -598.62503 -598.62503 -1.0749706 -0.735764 -0.74531739 -1.7438304 -598.62503 0 125000 -598.62504 -598.62504 -0.84772295 -0.31286296 -1.1902105 -1.0400954 -598.62504 0 125100 -598.62504 -598.62504 -1.527479 -2.3110399 -0.82827265 -1.4431243 -598.62504 0 125200 -598.62504 -598.62504 -0.017650584 -0.021021167 -0.01307494 -0.018855643 -598.62504 0 125300 -598.62504 -598.62504 -0.019221845 -0.034054323 -0.026569299 0.0029580883 -598.62504 0 125400 -598.62504 -598.62504 0.0013778781 0.0025113894 -0.0084450334 0.010067278 -598.62504 0 125500 -598.62504 -598.62504 0.00014185884 0.00082468593 -0.00055445922 0.00015534982 -598.62504 0 125600 -598.62504 -598.62504 -5.8428354e-06 -4.2704774e-06 -6.7643551e-06 -6.4936736e-06 -598.62504 0 125700 -598.62504 -598.62504 6.902996e-08 6.068213e-08 -3.5513646e-08 1.819214e-07 -598.62504 0 125746 -598.62504 -598.62504 1.463474e-08 1.1488121e-08 1.2449336e-08 1.9966762e-08 -598.62504 0 Loop time of 1.75088 on 1 procs for 1011 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.617056742 -598.625035759 -598.625035759 Force two-norm initial, final = 2.90072 4.66625e-11 Force max component initial, final = 2.57723 3.38173e-11 Final line search alpha, max atom move = 1 3.38173e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 74.26 Neigh | 0.19854 | 0.19854 | 0.19854 | 0.0 | 11.34 Comm | 0.076435 | 0.076435 | 0.076435 | 0.0 | 4.37 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1744 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125746 -598.48636 -598.48636 419.55357 -274.05404 389.87695 1142.8378 -598.48636 0 125800 -598.4908 -598.4908 -5.458638 -2.5978647 -5.1788005 -8.5992488 -598.4908 0 125900 -598.49092 -598.49092 4.0698098 4.7963594 2.6980331 4.7150369 -598.49092 0 126000 -598.49092 -598.49092 0.27810542 0.33734222 0.84740366 -0.35042961 -598.49092 0 126100 -598.49093 -598.49093 -0.0032043192 -0.0014561592 -0.0041267383 -0.00403006 -598.49093 0 126200 -598.49093 -598.49093 -0.024997048 -0.030325708 -0.0085439616 -0.036121473 -598.49093 0 126300 -598.49093 -598.49093 -0.040776597 -0.047963126 -0.032435537 -0.041931127 -598.49093 0 126333 -598.49093 -598.49093 0.017171745 0.01534876 0.026010193 0.010156281 -598.49093 0 Loop time of 1.09252 on 1 procs for 587 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.486363056 -598.490925237 -598.490925237 Force two-norm initial, final = 2.15692 0.00010328 Force max component initial, final = 1.93607 4.40696e-05 Final line search alpha, max atom move = 1 4.40696e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78479 | 0.78479 | 0.78479 | 0.0 | 71.83 Neigh | 0.15162 | 0.15162 | 0.15162 | 0.0 | 13.88 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 3.46 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.1175 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126333 -598.4044 -598.4044 258.40144 -174.41876 231.91791 717.70516 -598.4044 0 126400 -598.40618 -598.40618 -24.519054 -20.757459 -46.659482 -6.1402204 -598.40618 0 126500 -598.40623 -598.40623 -16.009931 -3.4087451 -42.766938 -1.8541095 -598.40623 0 126600 -598.40623 -598.40623 1.5035369 1.5969862 2.6155023 0.29812213 -598.40623 0 126700 -598.40623 -598.40623 0.04076935 0.057603817 0.082384088 -0.017679856 -598.40623 0 126800 -598.40623 -598.40623 0.13886172 0.1211246 0.21901506 0.076445497 -598.40623 0 126900 -598.40623 -598.40623 0.00031391689 -0.00016408703 0.00038443047 0.00072140723 -598.40623 0 126959 -598.40623 -598.40623 -0.005274682 -0.0073592448 -0.0028663542 -0.0055984471 -598.40623 0 Loop time of 1.51976 on 1 procs for 626 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.40440315 -598.406228446 -598.406228446 Force two-norm initial, final = 1.349 1.65591e-05 Force max component initial, final = 1.21605 1.24709e-05 Final line search alpha, max atom move = 1 1.24709e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 70.89 Neigh | 0.23395 | 0.23395 | 0.23395 | 0.0 | 15.39 Comm | 0.065662 | 0.065662 | 0.065662 | 0.0 | 4.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.04 Other | | 0.142 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126959 -598.37381 -598.37381 115.28691 -58.353262 113.53921 290.67478 -598.37381 0 127000 -598.37408 -598.37408 -1.9562415 -29.269723 17.550991 5.8500078 -598.37408 0 127100 -598.3741 -598.3741 1.0218492 2.679766 -2.5642479 2.9500297 -598.3741 0 127200 -598.3741 -598.3741 -0.5994296 -0.79184492 0.38247671 -1.3889206 -598.3741 0 127300 -598.3741 -598.3741 -0.062288994 -0.23698718 0.06158681 -0.011466611 -598.3741 0 127400 -598.3741 -598.3741 -0.0339375 -0.044469129 -0.015880298 -0.041463072 -598.3741 0 127500 -598.3741 -598.3741 0.0030817675 -0.016033816 0.019890645 0.005388474 -598.3741 0 127600 -598.3741 -598.3741 -0.016519565 -0.045275629 0.007007455 -0.011290522 -598.3741 0 127700 -598.3741 -598.3741 0.019161525 0.01578834 0.026398713 0.015297522 -598.3741 0 127800 -598.3741 -598.3741 1.5073035e-05 0.00031379992 -0.00030232257 3.374176e-05 -598.3741 0 127900 -598.3741 -598.3741 1.330858e-06 1.9987803e-05 -1.6218992e-05 2.2376264e-07 -598.3741 0 127940 -598.3741 -598.3741 1.6946267e-07 1.0752925e-06 -7.7761429e-07 2.1070981e-07 -598.3741 0 Loop time of 1.57647 on 1 procs for 981 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.373811033 -598.374096939 -598.374096939 Force two-norm initial, final = 0.551677 2.30573e-09 Force max component initial, final = 0.492559 1.82222e-09 Final line search alpha, max atom move = 1 1.82222e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 80.39 Neigh | 0.076782 | 0.076782 | 0.076782 | 0.0 | 4.87 Comm | 0.053458 | 0.053458 | 0.053458 | 0.0 | 3.39 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1776 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127940 -598.39484 -598.39484 -67.051478 27.747315 -57.597724 -171.30403 -598.39484 0 128000 -598.39494 -598.39494 -8.2379337 -12.285382 -7.3973279 -5.0310916 -598.39494 0 128100 -598.39494 -598.39494 0.081988147 0.21633831 -0.018510046 0.04813618 -598.39494 0 128200 -598.39494 -598.39494 0.034323984 0.057772007 0.044627775 0.00057217135 -598.39494 0 128300 -598.39494 -598.39494 -0.0032996728 -0.00085211432 -0.0056048722 -0.0034420319 -598.39494 0 128400 -598.39494 -598.39494 1.2971217e-05 0.00021641019 -0.00019754915 2.0052604e-05 -598.39494 0 128459 -598.39494 -598.39494 -1.0850765e-06 -1.4246515e-06 -6.4464471e-07 -1.1859333e-06 -598.39494 0 Loop time of 0.955946 on 1 procs for 519 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.394842755 -598.394944707 -598.394944707 Force two-norm initial, final = 0.318184 4.14375e-09 Force max component initial, final = 0.290294 2.41416e-09 Final line search alpha, max atom move = 1 2.41416e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75038 | 0.75038 | 0.75038 | 0.0 | 78.50 Neigh | 0.067013 | 0.067013 | 0.067013 | 0.0 | 7.01 Comm | 0.029982 | 0.029982 | 0.029982 | 0.0 | 3.14 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.1079 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128459 -598.46725 -598.46725 -223.82827 135.17724 -200.36515 -606.29691 -598.46725 0 128500 -598.4685 -598.4685 35.974249 29.34968 -16.831856 95.404921 -598.4685 0 128600 -598.46856 -598.46856 0.31042907 -0.13734483 -1.5289896 2.5976216 -598.46856 0 128700 -598.46856 -598.46856 -0.98630771 0.14066616 -2.1971278 -0.90246143 -598.46856 0 128800 -598.46856 -598.46856 0.080860905 0.18802274 0.14997981 -0.09541983 -598.46856 0 128900 -598.46856 -598.46856 0.0030002912 0.013037658 0.005137839 -0.0091746234 -598.46856 0 128933 -598.46856 -598.46856 -0.012313453 -0.021000445 0.0020373887 -0.017977302 -598.46856 0 Loop time of 0.871601 on 1 procs for 474 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.467248563 -598.468560011 -598.468560011 Force two-norm initial, final = 1.13585 4.70867e-05 Force max component initial, final = 1.02741 3.55826e-05 Final line search alpha, max atom move = 1 3.55826e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62582 | 0.62582 | 0.62582 | 0.0 | 71.80 Neigh | 0.14342 | 0.14342 | 0.14342 | 0.0 | 16.45 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 3.69 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.06 Other | | 0.06957 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 123 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128933 -598.58888 -598.58888 -354.46716 257.34541 -335.91397 -984.83294 -598.58888 0 129000 -598.59242 -598.59242 11.697303 37.035093 -55.753986 53.810802 -598.59242 0 129100 -598.59251 -598.59251 1.199721 1.7195135 1.041282 0.83836739 -598.59251 0 129200 -598.59252 -598.59252 0.092064232 0.15581123 -0.31710714 0.43748861 -598.59252 0 129300 -598.59252 -598.59252 0.11460639 0.10520788 0.13854687 0.10006443 -598.59252 0 129400 -598.59252 -598.59252 0.064044235 0.050928666 0.05461625 0.08658779 -598.59252 0 129500 -598.59252 -598.59252 0.023703242 0.0059259219 0.0190005 0.046183305 -598.59252 0 129600 -598.59252 -598.59252 0.0026571432 -0.0025910752 -0.0052034225 0.015765927 -598.59252 0 129700 -598.59252 -598.59252 2.7440438e-05 0.00011770242 8.2140054e-05 -0.00011752116 -598.59252 0 129800 -598.59252 -598.59252 2.9978998e-08 -3.9191874e-08 -1.1940664e-07 2.4853551e-07 -598.59252 0 129893 -598.59252 -598.59252 -2.3602179e-08 -1.5739896e-08 -2.5790165e-08 -2.9276477e-08 -598.59252 0 Loop time of 1.68165 on 1 procs for 960 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.588875646 -598.592517552 -598.592517552 Force two-norm initial, final = 1.86655 1.03955e-10 Force max component initial, final = 1.66871 4.96077e-11 Final line search alpha, max atom move = 1 4.96077e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 75.53 Neigh | 0.16523 | 0.16523 | 0.16523 | 0.0 | 9.83 Comm | 0.075048 | 0.075048 | 0.075048 | 0.0 | 4.46 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.06 Other | | 0.1699 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52256 ave 52256 max 52256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52256 Ave neighs/atom = 450.483 Neighbor list builds = 164 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129893 -598.75481 -598.75481 -496.26182 327.81302 -477.80557 -1338.7929 -598.75481 0 129900 -598.75931 -598.75931 -45.593971 -113.16489 -132.34484 108.72782 -598.75931 0 130000 -598.76146 -598.76146 -16.120472 -39.105917 -39.159254 29.903756 -598.76146 0 130100 -598.76157 -598.76157 -0.083432276 -2.2289094 1.390816 0.58779657 -598.76157 0 130200 -598.76158 -598.76158 -0.2250182 -0.31499123 -1.4689025 1.1088392 -598.76158 0 130300 -598.76158 -598.76158 -0.0025611475 -0.094584228 0.067161787 0.019738999 -598.76158 0 130400 -598.76158 -598.76158 -0.057648781 -0.075774029 -0.037054444 -0.06011787 -598.76158 0 130500 -598.76158 -598.76158 -0.0058787822 -0.066160884 -0.0073363754 0.055860913 -598.76158 0 130600 -598.76158 -598.76158 0.055887972 0.099404568 0.076395701 -0.0081363538 -598.76158 0 130688 -598.76158 -598.76158 7.302918e-05 -0.00037110155 -0.0019368278 0.0025270169 -598.76158 0 Loop time of 1.46052 on 1 procs for 795 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.754806616 -598.761575675 -598.761575675 Force two-norm initial, final = 2.53904 9.7063e-06 Force max component initial, final = 2.26815 4.28133e-06 Final line search alpha, max atom move = 1 4.28133e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 70.14 Neigh | 0.26184 | 0.26184 | 0.26184 | 0.0 | 17.93 Comm | 0.053546 | 0.053546 | 0.053546 | 0.0 | 3.67 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.1197 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52295 ave 52295 max 52295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52295 Ave neighs/atom = 450.819 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130688 -598.95536 -598.95536 -578.74676 443.71053 -606.142 -1573.8088 -598.95536 0 130700 -598.96324 -598.96324 -145.7726 -298.77346 -186.31274 47.768411 -598.96324 0 130800 -598.96497 -598.96497 -15.305864 -55.725764 23.222059 -13.413889 -598.96497 0 130900 -598.96503 -598.96503 2.5933498 2.723647 -0.71630736 5.7727097 -598.96503 0 131000 -598.96503 -598.96503 -0.12532369 -0.1724378 -0.092803893 -0.11072937 -598.96503 0 131100 -598.96503 -598.96503 0.024394292 -0.27814763 0.48513134 -0.13380083 -598.96503 0 131200 -598.96503 -598.96503 -0.08930742 -0.0077521634 -0.17953341 -0.080636686 -598.96503 0 131284 -598.96503 -598.96503 -0.023311102 -0.067811014 0.013439831 -0.015562122 -598.96503 0 Loop time of 1.25623 on 1 procs for 596 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.955360039 -598.965028961 -598.965028961 Force two-norm initial, final = 3.03424 0.000136608 Force max component initial, final = 2.66577 0.000114822 Final line search alpha, max atom move = 1 0.000114822 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90252 | 0.90252 | 0.90252 | 0.0 | 71.84 Neigh | 0.19238 | 0.19238 | 0.19238 | 0.0 | 15.31 Comm | 0.041592 | 0.041592 | 0.041592 | 0.0 | 3.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.119 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 175 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131284 -599.17292 -599.17292 -629.80174 543.74735 -731.01636 -1702.1362 -599.17292 0 131300 -599.1822 -599.1822 -290.7794 -474.89374 -295.30441 -102.14003 -599.1822 0 131400 -599.18413 -599.18413 -34.264818 -46.505625 54.06173 -110.35056 -599.18413 0 131500 -599.18421 -599.18421 -1.9424151 -2.4704777 -2.0744959 -1.2822716 -599.18421 0 131600 -599.18421 -599.18421 -0.0075954826 -0.051428414 -0.05690228 0.085544246 -599.18421 0 131700 -599.18421 -599.18421 0.015994729 0.018518089 0.047182725 -0.017716629 -599.18421 0 131800 -599.18421 -599.18421 -0.0037073489 0.029730785 0.018340048 -0.05919288 -599.18421 0 131900 -599.18421 -599.18421 0.039386146 0.050642022 0.087164521 -0.019648106 -599.18421 0 132000 -599.18421 -599.18421 0.0054848094 -0.00043937626 -0.010345008 0.027238813 -599.18421 0 132100 -599.18421 -599.18421 -0.00065751475 -0.00084669702 -0.00019731766 -0.00092852958 -599.18421 0 132200 -599.18421 -599.18421 -0.00015012182 -0.00010957552 0.00010351519 -0.00044430513 -599.18421 0 132300 -599.18421 -599.18421 -2.6544244e-05 5.7022283e-05 -7.7719072e-05 -5.8935943e-05 -599.18421 0 132400 -599.18421 -599.18421 -5.6301632e-08 2.7027e-06 -3.4548238e-06 5.8321889e-07 -599.18421 0 132421 -599.18421 -599.18421 -1.5398175e-07 -3.8012417e-07 -8.1510675e-08 -3.1039827e-10 -599.18421 0 Loop time of 3.02258 on 1 procs for 1137 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.172924562 -599.18421036 -599.18421036 Force two-norm initial, final = 3.353 6.61158e-10 Force max component initial, final = 2.88247 6.43459e-10 Final line search alpha, max atom move = 1 6.43459e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3227 | 2.3227 | 2.3227 | 0.0 | 76.84 Neigh | 0.3002 | 0.3002 | 0.3002 | 0.0 | 9.93 Comm | 0.098123 | 0.098123 | 0.098123 | 0.0 | 3.25 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.017412 | 0.017412 | 0.017412 | 0.0 | 0.58 Other | | 0.2839 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132421 -599.37804 -599.37804 -567.56453 676.35002 -831.81204 -1547.2316 -599.37804 0 132500 -599.38759 -599.38759 66.437866 152.22351 86.89672 -39.806632 -599.38759 0 132600 -599.38777 -599.38777 0.26946709 -0.064553824 -0.31359322 1.1865483 -599.38777 0 132700 -599.38777 -599.38777 0.19608069 0.82077081 -1.203974 0.97144523 -599.38777 0 132800 -599.38777 -599.38777 0.39141577 0.24971096 0.47579316 0.4487432 -599.38777 0 132900 -599.38777 -599.38777 -0.69486105 -0.495373 -0.69670837 -0.8925018 -599.38777 0 133000 -599.38777 -599.38777 0.047357201 -0.07550524 0.064080476 0.15349637 -599.38777 0 133100 -599.38777 -599.38777 0.12633301 -0.027117819 0.097119409 0.30899744 -599.38777 0 133200 -599.38777 -599.38777 -0.00055895674 -0.0060097968 -0.019619801 0.023952728 -599.38777 0 133300 -599.38777 -599.38777 0.034320159 0.033104119 0.057383172 0.012473185 -599.38777 0 133400 -599.38777 -599.38777 -0.00048837895 -0.00037706876 -0.00016225409 -0.000925814 -599.38777 0 133500 -599.38777 -599.38777 7.3619568e-05 6.3149602e-05 6.5037935e-05 9.2671168e-05 -599.38777 0 133600 -599.38777 -599.38777 -8.5161568e-08 -2.8751158e-07 -6.4726996e-08 9.6753875e-08 -599.38777 0 133638 -599.38777 -599.38777 -5.6330655e-08 -8.0375289e-08 -2.455037e-08 -6.4066306e-08 -599.38777 0 Loop time of 2.49193 on 1 procs for 1217 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.378039686 -599.387767771 -599.387767771 Force two-norm initial, final = 3.26111 1.93784e-10 Force max component initial, final = 2.6195 1.36019e-10 Final line search alpha, max atom move = 1 1.36019e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9655 | 1.9655 | 1.9655 | 0.0 | 78.88 Neigh | 0.22432 | 0.22432 | 0.22432 | 0.0 | 9.00 Comm | 0.086363 | 0.086363 | 0.086363 | 0.0 | 3.47 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.06 Other | | 0.2141 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133638 -599.52455 -599.52455 -398.42191 787.83178 -894.72362 -1088.3739 -599.52455 0 133700 -599.52929 -599.52929 -55.649711 -24.172611 -124.7654 -18.011124 -599.52929 0 133800 -599.52955 -599.52955 0.92108493 1.4010778 0.23843695 1.1237401 -599.52955 0 133900 -599.52956 -599.52956 1.0367898 -1.1649257 -0.79729798 5.0725932 -599.52956 0 134000 -599.52956 -599.52956 -1.4735395 -0.79251119 -0.6115024 -3.0166048 -599.52956 0 134100 -599.52956 -599.52956 0.18926929 0.087361836 0.28015305 0.20029298 -599.52956 0 134200 -599.52956 -599.52956 -0.01251438 0.007333937 -0.023118755 -0.021758321 -599.52956 0 134225 -599.52956 -599.52956 -0.010748038 -0.020566147 -0.0092234262 -0.00245454 -599.52956 0 Loop time of 1.3732 on 1 procs for 587 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.524547929 -599.529564079 -599.529564079 Force two-norm initial, final = 2.77598 6.36841e-05 Force max component initial, final = 1.84224 3.47975e-05 Final line search alpha, max atom move = 1 3.47975e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98993 | 0.98993 | 0.98993 | 0.0 | 72.09 Neigh | 0.20446 | 0.20446 | 0.20446 | 0.0 | 14.89 Comm | 0.061215 | 0.061215 | 0.061215 | 0.0 | 4.46 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.1167 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134225 -599.55549 -599.55549 -71.164168 892.12398 -889.60222 -216.01426 -599.55549 0 134300 -599.55604 -599.55604 -0.1909398 7.1126188 -3.8250854 -3.8603528 -599.55604 0 134400 -599.55605 -599.55605 3.0947283 4.3226982 4.8406799 0.12080662 -599.55605 0 134500 -599.55605 -599.55605 -0.19616212 0.034271348 0.017070624 -0.63982833 -599.55605 0 134600 -599.55605 -599.55605 0.0016835933 -0.22913507 0.38408951 -0.14990367 -599.55605 0 134700 -599.55605 -599.55605 -0.024229464 -0.0089308187 -0.019448956 -0.044308618 -599.55605 0 134800 -599.55605 -599.55605 -0.001460962 -0.005587179 0.0026011976 -0.0013969044 -599.55605 0 Loop time of 1.3828 on 1 procs for 575 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.555490492 -599.556046522 -599.556046522 Force two-norm initial, final = 2.16554 1.19413e-05 Force max component initial, final = 1.50983 9.45313e-06 Final line search alpha, max atom move = 1 9.45313e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 78.58 Neigh | 0.1152 | 0.1152 | 0.1152 | 0.0 | 8.33 Comm | 0.048506 | 0.048506 | 0.048506 | 0.0 | 3.51 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.1316 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134800 -599.42199 -599.42199 393.49562 938.86648 -801.73145 1043.3518 -599.42199 0 134900 -599.42626 -599.42626 -36.408057 -71.52827 -31.418845 -6.2770556 -599.42626 0 135000 -599.4263 -599.4263 0.33079415 0.70553907 0.051551426 0.23529196 -599.4263 0 135100 -599.4263 -599.4263 0.18233554 -0.396595 -0.022672448 0.96627405 -599.4263 0 135200 -599.4263 -599.4263 -0.079589648 -0.34697477 0.19065917 -0.082453343 -599.4263 0 135300 -599.4263 -599.4263 0.15562182 0.38290301 0.18279418 -0.09883174 -599.4263 0 135400 -599.4263 -599.4263 0.024935415 0.039275413 0.0386938 -0.0031629667 -599.4263 0 135500 -599.4263 -599.4263 0.0050880351 0.022367528 0.015967176 -0.023070599 -599.4263 0 135600 -599.4263 -599.4263 0.00028605846 -0.0005950294 0.00042153931 0.0010316655 -599.4263 0 135634 -599.4263 -599.4263 0.00046069243 0.00088935168 0.00054232663 -4.9601028e-05 -599.4263 0 Loop time of 2.35469 on 1 procs for 834 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.42199476 -599.426299684 -599.426299684 Force two-norm initial, final = 2.77608 1.98877e-06 Force max component initial, final = 1.76573 1.50502e-06 Final line search alpha, max atom move = 1 1.50502e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 75.42 Neigh | 0.2809 | 0.2809 | 0.2809 | 0.0 | 11.93 Comm | 0.067691 | 0.067691 | 0.067691 | 0.0 | 2.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0069494 | 0.0069494 | 0.0069494 | 0.0 | 0.30 Other | | 0.223 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135634 -599.11478 -599.11478 901.28904 880.61036 -648.1646 2471.4214 -599.11478 0 135700 -599.13551 -599.13551 132.11591 165.14306 265.12593 -33.921242 -599.13551 0 135800 -599.1362 -599.1362 -0.19356606 -7.0035699 0.081788313 6.3410834 -599.1362 0 135900 -599.13623 -599.13623 -9.3223417 -2.4758143 -0.8873722 -24.603838 -599.13623 0 136000 -599.13623 -599.13623 -0.22953758 -0.07160977 -0.20928881 -0.40771416 -599.13623 0 136100 -599.13623 -599.13623 0.45352996 0.14901177 0.71124021 0.50033789 -599.13623 0 136200 -599.13623 -599.13623 0.13906093 -0.086040107 0.25714641 0.24607648 -599.13623 0 136300 -599.13623 -599.13623 0.030111678 -0.20710618 0.2027467 0.094694514 -599.13623 0 136400 -599.13623 -599.13623 0.0011927366 0.010398058 0.016847164 -0.023667012 -599.13623 0 136500 -599.13623 -599.13623 5.8827781e-05 0.0012540728 -0.00061485241 -0.00046273705 -599.13623 0 136600 -599.13623 -599.13623 4.3863767e-06 6.607111e-06 3.0708361e-06 3.4811831e-06 -599.13623 0 136672 -599.13623 -599.13623 1.063593e-07 -2.7287129e-07 2.4134337e-07 3.5060582e-07 -599.13623 0 Loop time of 2.27391 on 1 procs for 1038 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.114780539 -599.136229013 -599.136229013 Force two-norm initial, final = 4.70808 8.67066e-10 Force max component initial, final = 4.1831 5.93377e-10 Final line search alpha, max atom move = 1 5.93377e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 73.28 Neigh | 0.29124 | 0.29124 | 0.29124 | 0.0 | 12.81 Comm | 0.091886 | 0.091886 | 0.091886 | 0.0 | 4.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.05 Other | | 0.223 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136672 -598.67804 -598.67804 1331.2457 732.39092 -460.33742 3721.6837 -598.67804 0 136700 -598.71906 -598.71906 47.959965 109.81726 -19.993054 54.055685 -598.71906 0 136800 -598.72328 -598.72328 -5.5052429 -2.8273099 -5.1980119 -8.490407 -598.72328 0 136900 -598.72333 -598.72333 7.0777842 0.86413983 8.9051904 11.464022 -598.72333 0 137000 -598.72334 -598.72334 -5.4572201 -4.9220937 -3.730458 -7.7191085 -598.72334 0 137100 -598.72334 -598.72334 -0.20947551 -0.086912826 -0.45696763 -0.084546059 -598.72334 0 137200 -598.72334 -598.72334 -0.11652597 -0.24606965 0.11929794 -0.22280619 -598.72334 0 137300 -598.72334 -598.72334 -0.19582043 -0.54163313 -0.10567917 0.059851017 -598.72334 0 137400 -598.72334 -598.72334 0.51225311 -0.003237123 0.7308542 0.80914224 -598.72334 0 137500 -598.72334 -598.72334 0.004908219 0.0056693306 0.0058193629 0.0032359636 -598.72334 0 137600 -598.72334 -598.72334 0.023116615 0.06960798 -0.033181684 0.032923549 -598.72334 0 137700 -598.72334 -598.72334 0.00088867106 0.0015929158 1.2252294e-06 0.0010718722 -598.72334 0 137745 -598.72334 -598.72334 0.0001957278 0.0028242997 -0.0021508651 -8.6251154e-05 -598.72334 0 Loop time of 1.92523 on 1 procs for 1073 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.678041153 -598.7233431 -598.7233431 Force two-norm initial, final = 6.67936 6.03355e-06 Force max component initial, final = 6.30125 4.78421e-06 Final line search alpha, max atom move = 1 4.78421e-06 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4722 | 1.4722 | 1.4722 | 0.0 | 76.47 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 10.01 Comm | 0.090351 | 0.090351 | 0.090351 | 0.0 | 4.69 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.06 Other | | 0.1687 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137745 -598.181 -598.181 1594.6289 515.91017 -292.54824 4560.5249 -598.181 0 137800 -598.24236 -598.24236 119.54495 608.06103 -398.35844 148.93225 -598.24236 0 137900 -598.2444 -598.2444 -233.77682 -128.23416 -274.19995 -298.89635 -598.2444 0 138000 -598.24483 -598.24483 -0.43808691 -2.5197406 -1.811354 3.0168339 -598.24483 0 138100 -598.24483 -598.24483 -0.072707749 -0.33517382 0.024438319 0.092612254 -598.24483 0 138200 -598.24483 -598.24483 -0.18964367 -0.49896967 0.056983727 -0.12694507 -598.24483 0 138300 -598.24483 -598.24483 -0.009003042 -0.022137308 0.053316978 -0.058188796 -598.24483 0 138400 -598.24483 -598.24483 0.023825703 0.028536929 0.044858087 -0.0019179067 -598.24483 0 138500 -598.24483 -598.24483 -0.00040635274 -0.00042253405 -0.00039797983 -0.00039854434 -598.24483 0 138600 -598.24483 -598.24483 -3.3795905e-08 -4.6761446e-08 -2.7651359e-08 -2.697491e-08 -598.24483 0 138617 -598.24483 -598.24483 -4.1865042e-09 -2.1350882e-09 -1.7820984e-08 7.3965592e-09 -598.24483 0 Loop time of 1.53839 on 1 procs for 872 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.180995656 -598.244833295 -598.244833295 Force two-norm initial, final = 8.04198 5.18828e-11 Force max component initial, final = 7.72508 3.02046e-11 Final line search alpha, max atom move = 1 3.02046e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 72.38 Neigh | 0.2327 | 0.2327 | 0.2327 | 0.0 | 15.13 Comm | 0.058886 | 0.058886 | 0.058886 | 0.0 | 3.83 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1322 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138617 -597.68194 -597.68194 1660.0319 291.86717 -168.3588 4856.5875 -597.68194 0 138700 -597.75195 -597.75195 18.579795 18.754636 -93.929919 130.91467 -597.75195 0 138800 -597.7523 -597.7523 54.20332 82.545684 51.490171 28.574105 -597.7523 0 138900 -597.75232 -597.75232 -0.9951965 -3.6516558 0.76562023 -0.099553915 -597.75232 0 139000 -597.75232 -597.75232 1.8148346 6.5945102 2.557023 -3.7070293 -597.75232 0 139100 -597.75232 -597.75232 -1.0975544 -1.6237056 0.15272426 -1.8216819 -597.75232 0 139200 -597.75232 -597.75232 0.029865112 -1.2342461 0.69756908 0.62627234 -597.75232 0 139300 -597.75232 -597.75232 -0.11581389 0.42021718 -0.45801509 -0.30964375 -597.75232 0 139400 -597.75232 -597.75232 0.18283377 -0.17253172 0.18495618 0.53607685 -597.75232 0 139500 -597.75232 -597.75232 -0.1344179 -0.015752307 -0.28271881 -0.10478257 -597.75232 0 139600 -597.75232 -597.75232 -0.0025457205 -0.02213051 -0.014413808 0.028907157 -597.75232 0 139700 -597.75232 -597.75232 0.044629632 0.0021475523 0.11172249 0.020018853 -597.75232 0 139800 -597.75232 -597.75232 0.0045283027 0.00055410853 0.0081954451 0.0048353545 -597.75232 0 139900 -597.75232 -597.75232 0.0011661693 0.00042044969 0.0033470192 -0.00026896096 -597.75232 0 140000 -597.75232 -597.75232 0.00042754169 -0.00078707738 0.0034845676 -0.0014148652 -597.75232 0 140100 -597.75232 -597.75232 5.3118685e-06 -1.1029904e-05 -1.3207496e-05 4.0173005e-05 -597.75232 0 140200 -597.75232 -597.75232 -7.2107275e-09 3.5917527e-08 4.4141929e-08 -1.0169164e-07 -597.75232 0 140201 -597.75232 -597.75232 4.7974314e-08 -1.9788238e-07 -6.6737343e-08 4.0854267e-07 -597.75232 0 Loop time of 3.19986 on 1 procs for 1584 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.681935138 -597.752320886 -597.752320886 Force two-norm initial, final = 8.51497 8.67147e-10 Force max component initial, final = 8.23125 6.92366e-10 Final line search alpha, max atom move = 1 6.92366e-10 Iterations, force evaluations = 1584 3168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4736 | 2.4736 | 2.4736 | 0.0 | 77.30 Neigh | 0.27162 | 0.27162 | 0.27162 | 0.0 | 8.49 Comm | 0.13697 | 0.13697 | 0.13697 | 0.0 | 4.28 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.05 Other | | 0.3157 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140201 -597.21449 -597.21449 1597.5663 80.295875 -81.798203 4794.2011 -597.21449 0 140300 -597.28097 -597.28097 -183.76806 -118.54397 -213.77104 -218.98917 -597.28097 0 140400 -597.28151 -597.28151 -45.137334 -68.973981 -59.511243 -6.9267771 -597.28151 0 140500 -597.28154 -597.28154 -1.0466482 3.5708485 -4.4694797 -2.2413133 -597.28154 0 140600 -597.28154 -597.28154 0.55107446 -0.11558514 1.2806499 0.4881586 -597.28154 0 140700 -597.28154 -597.28154 -0.11713172 0.015202965 0.11261464 -0.47921275 -597.28154 0 140800 -597.28154 -597.28154 0.28803914 0.4822482 0.37384382 0.0080253978 -597.28154 0 140844 -597.28154 -597.28154 -0.0045276414 0.031242242 0.0039165775 -0.048741744 -597.28154 0 Loop time of 1.24974 on 1 procs for 643 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.214491533 -597.281541286 -597.281541286 Force two-norm initial, final = 8.38508 0.000131699 Force max component initial, final = 8.13051 8.26561e-05 Final line search alpha, max atom move = 1 8.26561e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83675 | 0.83675 | 0.83675 | 0.0 | 66.95 Neigh | 0.25541 | 0.25541 | 0.25541 | 0.0 | 20.44 Comm | 0.052608 | 0.052608 | 0.052608 | 0.0 | 4.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.1041 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 236 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140844 -596.79436 -596.79436 1480.5963 -17.330264 -30.366898 4489.4861 -596.79436 0 140900 -596.85088 -596.85088 -33.324437 -45.334776 -35.966308 -18.672228 -596.85088 0 141000 -596.85236 -596.85236 -8.1086073 -6.665962 -16.652303 -1.0075565 -596.85236 0 141100 -596.85241 -596.85241 -1.2528455 -2.4569844 -0.71870085 -0.58285128 -596.85241 0 141200 -596.85242 -596.85242 0.095022582 0.15252966 -0.38345694 0.51599503 -596.85242 0 141300 -596.85242 -596.85242 0.60795582 0.3889103 0.81248452 0.62247265 -596.85242 0 141400 -596.85242 -596.85242 0.012025605 0.046784069 -0.047462476 0.036755221 -596.85242 0 141500 -596.85242 -596.85242 0.0090806848 -0.0012168264 0.02302345 0.0054354311 -596.85242 0 141600 -596.85242 -596.85242 0.00086104471 -0.0022079419 0.0011665623 0.0036245138 -596.85242 0 141686 -596.85242 -596.85242 7.5132372e-07 -6.7657761e-06 7.8905612e-06 1.129186e-06 -596.85242 0 Loop time of 1.69547 on 1 procs for 842 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.794357447 -596.852416242 -596.852416242 Force two-norm initial, final = 7.84709 3.86901e-08 Force max component initial, final = 7.61844 1.3397e-08 Final line search alpha, max atom move = 1 1.3397e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 71.56 Neigh | 0.26683 | 0.26683 | 0.26683 | 0.0 | 15.74 Comm | 0.06688 | 0.06688 | 0.06688 | 0.0 | 3.94 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.05 Other | | 0.1474 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 236 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141686 -596.42665 -596.42665 1317.8486 -100.24553 -1.9673642 4055.7586 -596.42665 0 141700 -596.46683 -596.46683 -1390.0537 -682.12019 -2364.7153 -1123.3256 -596.46683 0 141800 -596.47369 -596.47369 -60.254119 -52.256247 -148.41965 19.913535 -596.47369 0 141900 -596.47378 -596.47378 2.9511088 6.4434904 -4.2420368 6.6518729 -596.47378 0 142000 -596.47378 -596.47378 -4.4119575 -5.5601345 -3.7665312 -3.9092068 -596.47378 0 142100 -596.47378 -596.47378 0.04659364 -0.17698356 -0.14428779 0.46105227 -596.47378 0 142200 -596.47378 -596.47378 0.021485676 0.033661048 0.024655736 0.0061402447 -596.47378 0 142300 -596.47378 -596.47378 0.034300394 0.066183193 0.036517036 0.00020095198 -596.47378 0 142400 -596.47378 -596.47378 0.02624068 0.018887152 0.035090253 0.024744636 -596.47378 0 142500 -596.47378 -596.47378 3.285717e-05 -0.0001753143 0.00034393908 -7.0053274e-05 -596.47378 0 142566 -596.47378 -596.47378 2.8927608e-07 6.2167604e-06 -9.3884737e-06 4.0395414e-06 -596.47378 0 Loop time of 1.93397 on 1 procs for 880 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.426648472 -596.473782647 -596.473782647 Force two-norm initial, final = 7.08726 2.12863e-08 Force max component initial, final = 6.88652 1.59492e-08 Final line search alpha, max atom move = 1 1.59492e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 76.41 Neigh | 0.2413 | 0.2413 | 0.2413 | 0.0 | 12.48 Comm | 0.064104 | 0.064104 | 0.064104 | 0.0 | 3.31 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.1497 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 201 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142566 -596.11268 -596.11268 1129.436 -149.50491 4.5848866 3533.2279 -596.11268 0 142600 -596.14564 -596.14564 -46.404105 -35.749773 -23.882019 -79.580521 -596.14564 0 142700 -596.1485 -596.1485 -168.09809 -131.74094 -79.901622 -292.65172 -596.1485 0 142800 -596.14861 -596.14861 1.8526479 1.9945038 1.4556649 2.1077749 -596.14861 0 142900 -596.14862 -596.14862 -0.073933536 0.2141266 0.37718641 -0.81311362 -596.14862 0 143000 -596.14862 -596.14862 -0.0011734054 -0.12847517 0.041448905 0.083506052 -596.14862 0 143100 -596.14862 -596.14862 0.051183318 -0.053321738 0.088489107 0.11838259 -596.14862 0 143200 -596.14862 -596.14862 0.0041652107 -0.0073893161 0.0076073721 0.012277576 -596.14862 0 143300 -596.14862 -596.14862 0.0061507322 0.020128599 -0.0050178911 0.0033414889 -596.14862 0 143400 -596.14862 -596.14862 -0.00040467402 -0.00057669038 -0.00014002887 -0.00049730279 -596.14862 0 143492 -596.14862 -596.14862 -1.0602813e-05 -1.8000887e-05 -4.446401e-06 -9.361152e-06 -596.14862 0 Loop time of 2.65007 on 1 procs for 926 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.112679963 -596.148616249 -596.148616249 Force two-norm initial, final = 6.17673 3.54026e-08 Force max component initial, final = 6.00262 3.05988e-08 Final line search alpha, max atom move = 1 3.05988e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9674 | 1.9674 | 1.9674 | 0.0 | 74.24 Neigh | 0.32189 | 0.32189 | 0.32189 | 0.0 | 12.15 Comm | 0.098012 | 0.098012 | 0.098012 | 0.0 | 3.70 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.04 Other | | 0.2615 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 188 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143492 -595.8495 -595.8495 942.43382 -176.18855 16.506684 2986.9833 -595.8495 0 143500 -595.86711 -595.86711 -332.23742 -79.843793 -1576.4859 659.61739 -595.86711 0 143600 -595.87531 -595.87531 -159.40431 -180.60515 -113.70398 -183.90381 -595.87531 0 143700 -595.87552 -595.87552 0.38345957 0.16167301 0.26457967 0.72412604 -595.87552 0 143800 -595.87552 -595.87552 2.4275869 2.0152115 5.9692846 -0.70173531 -595.87552 0 143900 -595.87552 -595.87552 0.017858509 -0.18575833 -0.25894672 0.49828058 -595.87552 0 143975 -595.87552 -595.87552 -0.060909379 -0.054429156 -0.039585052 -0.08871393 -595.87552 0 Loop time of 1.53483 on 1 procs for 483 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.84950361 -595.875520434 -595.875520434 Force two-norm initial, final = 5.22602 0.000249669 Force max component initial, final = 5.07711 0.000150791 Final line search alpha, max atom move = 1 0.000150791 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 68.78 Neigh | 0.33129 | 0.33129 | 0.33129 | 0.0 | 21.59 Comm | 0.040533 | 0.040533 | 0.040533 | 0.0 | 2.64 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.04 Other | | 0.1067 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 212 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143975 -595.63457 -595.63457 762.01678 -182.91441 16.878585 2452.0862 -595.63457 0 144000 -595.65043 -595.65043 -430.82315 -263.71306 -255.08614 -773.67024 -595.65043 0 144100 -595.6523 -595.6523 -1.5960844 4.8933813 -5.4368628 -4.2447718 -595.6523 0 144200 -595.65233 -595.65233 -0.88444298 -1.1801259 -1.8830893 0.40988625 -595.65233 0 144300 -595.65233 -595.65233 -3.147813 -7.4921645 -1.6130682 -0.33820628 -595.65233 0 144400 -595.65233 -595.65233 0.21326908 0.36140531 0.57617062 -0.2977687 -595.65233 0 144500 -595.65233 -595.65233 0.080798724 0.10459814 0.074522556 0.063275474 -595.65233 0 144600 -595.65233 -595.65233 0.11245307 0.14051508 0.11995827 0.076885862 -595.65233 0 144700 -595.65233 -595.65233 -0.0027904358 -0.0035353673 -0.0021379778 -0.0026979623 -595.65233 0 144800 -595.65233 -595.65233 4.1361914e-05 0.00015263305 0.00019715725 -0.00022570456 -595.65233 0 144894 -595.65233 -595.65233 3.2082286e-07 -1.5365283e-06 8.7140747e-06 -6.2150778e-06 -595.65233 0 Loop time of 1.93241 on 1 procs for 919 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.634572111 -595.652330404 -595.652330404 Force two-norm initial, final = 4.29415 1.84217e-08 Force max component initial, final = 4.16971 1.48228e-08 Final line search alpha, max atom move = 1 1.48228e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 76.83 Neigh | 0.17404 | 0.17404 | 0.17404 | 0.0 | 9.01 Comm | 0.06858 | 0.06858 | 0.06858 | 0.0 | 3.55 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.05 Other | | 0.204 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144894 -595.46534 -595.46534 593.29236 -160.52143 8.2803012 1932.1182 -595.46534 0 144900 -595.47249 -595.47249 -324.90717 -339.9154 -244.91277 -389.89333 -595.47249 0 145000 -595.47644 -595.47644 -10.850561 -28.241983 5.0342303 -9.3439292 -595.47644 0 145100 -595.47652 -595.47652 2.3560015 2.1933033 2.2220916 2.6526097 -595.47652 0 145200 -595.47653 -595.47653 -0.2071093 -1.0488855 1.60063 -1.1730724 -595.47653 0 145300 -595.47653 -595.47653 -0.30796622 1.9971383 -1.7803464 -1.1406906 -595.47653 0 145400 -595.47653 -595.47653 -0.17109632 -0.52843595 -0.070240659 0.085387644 -595.47653 0 145500 -595.47653 -595.47653 0.05963874 0.043036759 0.012881694 0.12299777 -595.47653 0 145600 -595.47653 -595.47653 0.021280248 0.029223182 0.010900511 0.023717052 -595.47653 0 145700 -595.47653 -595.47653 -9.0602238e-07 9.0433998e-07 -7.4061131e-07 -2.8817958e-06 -595.47653 0 145800 -595.47653 -595.47653 -5.9027297e-09 1.4602216e-06 -1.2495694e-07 -1.3529729e-06 -595.47653 0 145862 -595.47653 -595.47653 3.0139579e-09 1.4898842e-09 1.0292163e-08 -2.7401738e-09 -595.47653 0 Loop time of 2.22342 on 1 procs for 968 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.465335413 -595.476527819 -595.476527819 Force two-norm initial, final = 3.38565 4.18085e-11 Force max component initial, final = 3.2867 1.75124e-11 Final line search alpha, max atom move = 1 1.75124e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5819 | 1.5819 | 1.5819 | 0.0 | 71.15 Neigh | 0.31734 | 0.31734 | 0.31734 | 0.0 | 14.27 Comm | 0.079563 | 0.079563 | 0.079563 | 0.0 | 3.58 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.05 Other | | 0.2431 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145862 -595.33947 -595.33947 436.29306 -131.35909 11.776966 1428.4613 -595.33947 0 145900 -595.34539 -595.34539 11.195347 9.1256794 53.952142 -29.491781 -595.34539 0 146000 -595.3457 -595.3457 -6.9709095 -3.4342622 -9.1309989 -8.3474675 -595.3457 0 146100 -595.34572 -595.34572 -2.0545607 -0.48701546 -2.0611188 -3.615548 -595.34572 0 146200 -595.34572 -595.34572 0.42610587 -1.5106798 0.49795196 2.2910454 -595.34572 0 146300 -595.34572 -595.34572 -0.015995379 -0.010956325 -0.0035526095 -0.033477202 -595.34572 0 146400 -595.34572 -595.34572 0.0001846375 0.0014659265 0.0036335561 -0.00454557 -595.34572 0 146439 -595.34572 -595.34572 -4.161178e-05 -0.00059512784 -0.00025288469 0.00072317719 -595.34572 0 Loop time of 1.35359 on 1 procs for 577 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.339465171 -595.345718852 -595.345718852 Force two-norm initial, final = 2.50544 1.74976e-06 Force max component initial, final = 2.43063 1.23054e-06 Final line search alpha, max atom move = 1 1.23054e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93386 | 0.93386 | 0.93386 | 0.0 | 68.99 Neigh | 0.2127 | 0.2127 | 0.2127 | 0.0 | 15.71 Comm | 0.056443 | 0.056443 | 0.056443 | 0.0 | 4.17 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1497 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146439 -595.25513 -595.25513 290.18849 -90.43233 2.9933509 958.00444 -595.25513 0 146500 -595.25786 -595.25786 11.916235 10.431351 2.6940641 22.623289 -595.25786 0 146600 -595.25798 -595.25798 9.9056257 19.695479 10.767671 -0.74627248 -595.25798 0 146700 -595.25798 -595.25798 -0.43336629 -1.475343 0.72235851 -0.54711438 -595.25798 0 146800 -595.25798 -595.25798 0.065704822 0.051025253 0.08242752 0.063661691 -595.25798 0 146900 -595.25798 -595.25798 0.0030798457 0.011802823 0.012601917 -0.015165203 -595.25798 0 147000 -595.25798 -595.25798 4.7728335e-05 5.31039e-05 5.5249599e-05 3.4831507e-05 -595.25798 0 147100 -595.25798 -595.25798 1.4314053e-07 2.7031962e-07 -3.8789988e-07 5.4700186e-07 -595.25798 0 147106 -595.25798 -595.25798 -4.9898365e-08 -8.8989809e-08 -3.0397182e-08 -3.0308106e-08 -595.25798 0 Loop time of 2.22332 on 1 procs for 667 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.255132466 -595.257981338 -595.257981338 Force two-norm initial, final = 1.68012 2.17251e-10 Force max component initial, final = 1.63047 1.5148e-10 Final line search alpha, max atom move = 1 1.5148e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 76.80 Neigh | 0.26781 | 0.26781 | 0.26781 | 0.0 | 12.05 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 4.60 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.03 Other | | 0.1448 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147106 -595.21137 -595.21137 150.44872 -38.620492 1.8872609 488.0794 -595.21137 0 147200 -595.21213 -595.21213 14.010059 12.130399 21.935516 7.9642636 -595.21213 0 147300 -595.21214 -595.21214 0.19360899 0.36120025 -0.14079162 0.36041833 -595.21214 0 147400 -595.21214 -595.21214 0.22509536 0.057736163 1.0022374 -0.38468746 -595.21214 0 147500 -595.21214 -595.21214 -0.066530982 -0.063977163 -0.075511183 -0.060104602 -595.21214 0 147536 -595.21214 -595.21214 -0.059666722 -0.018436897 -0.098761208 -0.061802061 -595.21214 0 Loop time of 1.08916 on 1 procs for 430 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.211369942 -595.212140639 -595.212140639 Force two-norm initial, final = 0.855757 0.000222533 Force max component initial, final = 0.830808 0.000168123 Final line search alpha, max atom move = 1 0.000168123 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74642 | 0.74642 | 0.74642 | 0.0 | 68.53 Neigh | 0.22309 | 0.22309 | 0.22309 | 0.0 | 20.48 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 2.67 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.04 Other | | 0.09004 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51723 ave 51723 max 51723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51723 Ave neighs/atom = 445.888 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147536 -595.20741 -595.20741 24.517014 7.2507391 5.2133252 61.086977 -595.20741 0 147600 -595.20742 -595.20742 -0.1892149 -0.58455239 -0.017207633 0.034115314 -595.20742 0 147700 -595.20742 -595.20742 -0.64256861 -0.96694493 -0.062369574 -0.89839132 -595.20742 0 147800 -595.20742 -595.20742 -0.25629771 -0.38037422 -0.17170778 -0.21681112 -595.20742 0 147900 -595.20742 -595.20742 -1.0321739 -0.56990993 -0.42308416 -2.1035276 -595.20742 0 148000 -595.20742 -595.20742 0.0029527584 -0.016185408 0.019062102 0.005981581 -595.20742 0 148100 -595.20742 -595.20742 0.0017077368 0.0010584623 0.0010428991 0.003021849 -595.20742 0 148200 -595.20742 -595.20742 1.0889708e-05 -2.0651911e-06 -1.4065383e-05 4.8799699e-05 -595.20742 0 148271 -595.20742 -595.20742 -2.2993037e-06 1.9782209e-06 -3.5009452e-05 2.613332e-05 -595.20742 0 Loop time of 1.08034 on 1 procs for 735 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.207406458 -595.207416783 -595.207416783 Force two-norm initial, final = 0.107179 7.47474e-08 Force max component initial, final = 0.10399 5.95983e-08 Final line search alpha, max atom move = 1 5.95983e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89787 | 0.89787 | 0.89787 | 0.0 | 83.11 Neigh | 0.026269 | 0.026269 | 0.026269 | 0.0 | 2.43 Comm | 0.036502 | 0.036502 | 0.036502 | 0.0 | 3.38 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.1188 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148271 -595.24294 -595.24294 -105.77179 39.111016 4.281669 -360.70807 -595.24294 0 148300 -595.24335 -595.24335 -5.0518006 0.4197415 -15.203121 -0.37202197 -595.24335 0 148400 -595.2434 -595.2434 1.732966 3.3941097 -0.34291473 2.1477029 -595.2434 0 148500 -595.2434 -595.2434 0.14289313 0.42269187 0.59688528 -0.59089775 -595.2434 0 148600 -595.2434 -595.2434 0.57840469 1.4853961 -0.038515112 0.28833309 -595.2434 0 148700 -595.2434 -595.2434 0.21292015 0.047196209 0.22712501 0.36443922 -595.2434 0 148800 -595.2434 -595.2434 0.032141732 0.099548858 0.086402774 -0.089526436 -595.2434 0 148900 -595.2434 -595.2434 0.0042843296 -0.00040130686 0.0027169642 0.010537332 -595.2434 0 149000 -595.2434 -595.2434 -0.0012103736 -0.0025200793 0.012381958 -0.013492999 -595.2434 0 149003 -595.2434 -595.2434 0.00016809957 0.00062253849 -4.3561763e-05 -7.4678007e-05 -595.2434 0 Loop time of 1.15489 on 1 procs for 732 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.242943003 -595.243397275 -595.243397275 Force two-norm initial, final = 0.63497 4.80756e-06 Force max component initial, final = 0.614052 1.29427e-06 Final line search alpha, max atom move = 1 1.29427e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91835 | 0.91835 | 0.91835 | 0.0 | 79.52 Neigh | 0.07505 | 0.07505 | 0.07505 | 0.0 | 6.50 Comm | 0.041341 | 0.041341 | 0.041341 | 0.0 | 3.58 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1192 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149003 -595.31866 -595.31866 -248.15154 69.907586 -8.2658627 -806.09633 -595.31866 0 149100 -595.32078 -595.32078 10.86141 30.173301 12.398292 -9.9873616 -595.32078 0 149200 -595.32081 -595.32081 2.2729626 11.077887 1.826218 -6.0852172 -595.32081 0 149300 -595.32081 -595.32081 0.62440891 1.286615 0.89283226 -0.30622049 -595.32081 0 149400 -595.32081 -595.32081 0.47257172 0.17534508 0.71511584 0.52725425 -595.32081 0 149450 -595.32081 -595.32081 0.13743435 0.13077712 0.21379922 0.067726714 -595.32081 0 Loop time of 1.14852 on 1 procs for 447 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.318660001 -595.320810586 -595.320810586 Force two-norm initial, final = 1.4126 0.000446369 Force max component initial, final = 1.37218 0.000363897 Final line search alpha, max atom move = 1 0.000363897 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73818 | 0.73818 | 0.73818 | 0.0 | 64.27 Neigh | 0.27564 | 0.27564 | 0.27564 | 0.0 | 24.00 Comm | 0.058845 | 0.058845 | 0.058845 | 0.0 | 5.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.04 Other | | 0.07527 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149450 -595.43575 -595.43575 -386.54462 88.385992 -20.23051 -1227.7894 -595.43575 0 149500 -595.4406 -595.4406 66.347454 32.803707 60.555897 105.68276 -595.4406 0 149600 -595.44081 -595.44081 1.7745009 4.4295328 5.3375781 -4.4436081 -595.44081 0 149700 -595.44083 -595.44083 -0.17393064 -0.15841923 -0.096103336 -0.26726935 -595.44083 0 149800 -595.44083 -595.44083 -0.11149387 0.50780228 -0.82608036 -0.016203523 -595.44083 0 149900 -595.44083 -595.44083 -0.098868808 0.0048502492 -0.12060389 -0.18085278 -595.44083 0 150000 -595.44083 -595.44083 -0.0085126868 0.020803108 -0.025413291 -0.020927878 -595.44083 0 150100 -595.44083 -595.44083 -0.00086698745 0.0042377026 -0.0019209505 -0.0049177145 -595.44083 0 150123 -595.44083 -595.44083 0.0004274575 -0.0013156243 0.0010008369 0.0015971599 -595.44083 0 Loop time of 1.24643 on 1 procs for 673 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.435750838 -595.440827293 -595.440827293 Force two-norm initial, final = 2.14919 3.95737e-06 Force max component initial, final = 2.08973 2.71839e-06 Final line search alpha, max atom move = 1 2.71839e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90635 | 0.90635 | 0.90635 | 0.0 | 72.72 Neigh | 0.18613 | 0.18613 | 0.18613 | 0.0 | 14.93 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 3.47 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.1098 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150123 -595.59607 -595.59607 -494.09995 141.24782 -5.0797078 -1618.468 -595.59607 0 150200 -595.60485 -595.60485 16.04308 36.978187 -22.070658 33.221713 -595.60485 0 150300 -595.6052 -595.6052 -3.4218763 7.1650702 -3.4045782 -14.026121 -595.6052 0 150400 -595.60521 -595.60521 -0.16129039 -0.33554525 0.030015489 -0.1783414 -595.60521 0 150500 -595.60521 -595.60521 -0.16599129 -0.044410743 -0.13558386 -0.31797926 -595.60521 0 150600 -595.60521 -595.60521 -0.022881917 -0.096789757 -0.034774665 0.06291867 -595.60521 0 150700 -595.60521 -595.60521 0.023755821 0.012305612 0.032393919 0.02656793 -595.60521 0 150800 -595.60521 -595.60521 -0.0024893074 -0.0028131256 0.00090981692 -0.0055646134 -595.60521 0 150900 -595.60521 -595.60521 0.00011955587 0.00022474526 0.00020233748 -6.8415113e-05 -595.60521 0 151000 -595.60521 -595.60521 1.3176508e-07 -2.0791938e-07 3.6375348e-07 2.3946114e-07 -595.60521 0 151100 -595.60521 -595.60521 2.6125565e-09 -2.1037681e-08 6.5826462e-08 -3.6951112e-08 -595.60521 0 151106 -595.60521 -595.60521 -2.235695e-09 -1.1160672e-09 -8.3977506e-09 2.8067328e-09 -595.60521 0 Loop time of 1.97537 on 1 procs for 983 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.596069554 -595.605210299 -595.605210299 Force two-norm initial, final = 2.83763 2.80431e-11 Force max component initial, final = 2.75411 1.42868e-11 Final line search alpha, max atom move = 1 1.42868e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 75.05 Neigh | 0.22832 | 0.22832 | 0.22832 | 0.0 | 11.56 Comm | 0.073867 | 0.073867 | 0.073867 | 0.0 | 3.74 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.05 Other | | 0.1893 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 181 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151106 -595.80176 -595.80176 -644.87496 138.69044 -28.415151 -2044.9002 -595.80176 0 151200 -595.81625 -595.81625 48.533055 -22.189398 70.85743 96.931132 -595.81625 0 151300 -595.81646 -595.81646 1.0632512 3.7026295 -6.1565113 5.6436355 -595.81646 0 151400 -595.81646 -595.81646 2.1057553 0.63494668 -2.093701 7.7760201 -595.81646 0 151500 -595.81646 -595.81646 -0.15704393 -0.26415721 -0.10536783 -0.10160673 -595.81646 0 151600 -595.81646 -595.81646 -0.019002748 -0.082820175 -0.10796355 0.13377548 -595.81646 0 151700 -595.81646 -595.81646 -0.0010728059 0.0013530864 -0.0015318145 -0.0030396897 -595.81646 0 151800 -595.81646 -595.81646 -1.9189207e-05 -4.5271563e-05 7.2532568e-06 -1.9549315e-05 -595.81646 0 151900 -595.81646 -595.81646 9.4308011e-08 1.6598025e-07 -1.1265922e-07 2.29603e-07 -595.81646 0 151990 -595.81646 -595.81646 -2.3953535e-08 -3.026235e-08 -1.5619094e-08 -2.5979162e-08 -595.81646 0 Loop time of 1.59445 on 1 procs for 884 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.801759163 -595.816461576 -595.816461576 Force two-norm initial, final = 3.57888 7.61461e-11 Force max component initial, final = 3.47882 5.14633e-11 Final line search alpha, max atom move = 1 5.14633e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 75.02 Neigh | 0.19977 | 0.19977 | 0.19977 | 0.0 | 12.53 Comm | 0.056759 | 0.056759 | 0.056759 | 0.0 | 3.56 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.1406 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151990 -596.05548 -596.05548 -770.89792 143.32051 -16.255772 -2439.7585 -596.05548 0 152000 -596.07198 -596.07198 475.85655 -480.06489 1004.8528 902.78178 -596.07198 0 152100 -596.07664 -596.07664 98.507434 171.88283 17.166413 106.47306 -596.07664 0 152200 -596.07691 -596.07691 -6.7151692 4.1438227 -10.898324 -13.391007 -596.07691 0 152300 -596.07692 -596.07692 -0.43242405 -2.2698496 -0.47498143 1.4475589 -596.07692 0 152400 -596.07693 -596.07693 0.096396683 0.025132056 0.15145707 0.11260092 -596.07693 0 152500 -596.07693 -596.07693 0.0062086244 -0.073606584 0.028286147 0.063946311 -596.07693 0 152600 -596.07693 -596.07693 0.040194804 0.034359912 0.023519255 0.062705245 -596.07693 0 152700 -596.07693 -596.07693 -0.00025696878 0.0055789426 -0.0049981663 -0.0013516826 -596.07693 0 152800 -596.07693 -596.07693 -2.3680106e-05 3.8311301e-06 -1.9373426e-05 -5.5498021e-05 -596.07693 0 152855 -596.07693 -596.07693 2.9119334e-08 -1.2384757e-07 -5.5838979e-07 7.6959536e-07 -596.07693 0 Loop time of 1.74402 on 1 procs for 865 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.055480024 -596.076925744 -596.076925744 Force two-norm initial, final = 4.268 1.65509e-09 Force max component initial, final = 4.14912 1.30879e-09 Final line search alpha, max atom move = 1 1.30879e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1966 | 1.1966 | 1.1966 | 0.0 | 68.61 Neigh | 0.3151 | 0.3151 | 0.3151 | 0.0 | 18.07 Comm | 0.094356 | 0.094356 | 0.094356 | 0.0 | 5.41 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.1368 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 250 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152855 -596.35953 -596.35953 -888.11396 142.14542 6.2643159 -2812.7516 -596.35953 0 152900 -596.3876 -596.3876 81.279745 -173.18297 -32.569016 449.59123 -596.3876 0 153000 -596.38887 -596.38887 8.9885355 41.866873 -46.304563 31.403297 -596.38887 0 153100 -596.38892 -596.38892 -0.044630491 0.51443134 -2.3393382 1.6910154 -596.38892 0 153200 -596.38892 -596.38892 -0.52363852 0.050393064 -0.71766153 -0.9036471 -596.38892 0 153300 -596.38892 -596.38892 0.032701805 0.34412841 0.0943342 -0.34035719 -596.38892 0 153400 -596.38892 -596.38892 -0.41779409 -1.2380567 -0.032042551 0.016716961 -596.38892 0 153500 -596.38892 -596.38892 0.0045610394 -0.0079745689 -0.011254375 0.032912063 -596.38892 0 153600 -596.38892 -596.38892 0.00010677463 -0.0010810061 0.0020199127 -0.00061858271 -596.38892 0 153700 -596.38892 -596.38892 -5.194701e-06 0.00027077962 -0.00021803359 -6.8330132e-05 -596.38892 0 153800 -596.38892 -596.38892 -3.1072866e-07 -2.7789953e-06 6.1384775e-07 1.2329616e-06 -596.38892 0 153900 -596.38892 -596.38892 4.4253572e-09 1.1670084e-08 -8.8253063e-09 1.0431294e-08 -596.38892 0 153908 -596.38892 -596.38892 1.9996489e-08 2.1281091e-08 1.9015198e-08 1.9693177e-08 -596.38892 0 Loop time of 1.8022 on 1 procs for 1053 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.359534479 -596.38892461 -596.38892461 Force two-norm initial, final = 4.9198 8.20588e-11 Force max component initial, final = 4.78146 3.61568e-11 Final line search alpha, max atom move = 1 3.61568e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3535 | 1.3535 | 1.3535 | 0.0 | 75.10 Neigh | 0.21887 | 0.21887 | 0.21887 | 0.0 | 12.14 Comm | 0.064647 | 0.064647 | 0.064647 | 0.0 | 3.59 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.06 Other | | 0.1638 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 207 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153908 -596.71554 -596.71554 -1016.2549 106.82725 14.389665 -3169.9817 -596.71554 0 154000 -596.75278 -596.75278 -390.59345 -112.25824 -61.576375 -997.94573 -596.75278 0 154100 -596.7539 -596.7539 2.282278 2.5672849 2.1512346 2.1283144 -596.7539 0 154200 -596.75391 -596.75391 2.5922714 1.7900989 16.313517 -10.326802 -596.75391 0 154300 -596.75391 -596.75391 -4.8347565 1.0290714 -10.560331 -4.9730094 -596.75391 0 154400 -596.75391 -596.75391 -0.58091681 -0.8437024 -0.58365009 -0.31539792 -596.75391 0 154500 -596.75391 -596.75391 0.13076102 0.27935955 0.065707791 0.047215727 -596.75391 0 154600 -596.75391 -596.75391 -0.00079331205 0.0051949062 -0.0026334836 -0.0049413588 -596.75391 0 154700 -596.75391 -596.75391 2.3540097e-06 3.0175831e-05 -2.2398007e-05 -7.1579465e-07 -596.75391 0 154800 -596.75391 -596.75391 1.6537012e-07 -8.2030336e-07 -9.264567e-07 2.2428704e-06 -596.75391 0 154829 -596.75391 -596.75391 3.6573919e-08 -4.9989151e-08 4.3577764e-07 -2.7606673e-07 -596.75391 0 Loop time of 1.97886 on 1 procs for 921 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.715537942 -596.753912266 -596.753912266 Force two-norm initial, final = 5.54217 1.48381e-09 Force max component initial, final = 5.38616 7.4008e-10 Final line search alpha, max atom move = 1 7.4008e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 72.63 Neigh | 0.3219 | 0.3219 | 0.3219 | 0.0 | 16.27 Comm | 0.077298 | 0.077298 | 0.077298 | 0.0 | 3.91 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.05 Other | | 0.1413 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51945 ave 51945 max 51945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51945 Ave neighs/atom = 447.802 Neighbor list builds = 228 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154829 -597.1231 -597.1231 -1154.9931 30.037235 11.322049 -3506.3385 -597.1231 0 154900 -597.16943 -597.16943 123.00536 150.33948 262.42834 -43.75173 -597.16943 0 155000 -597.17047 -597.17047 -12.812202 -7.8217699 -6.5105664 -24.10427 -597.17047 0 155100 -597.17058 -597.17058 2.8074608 5.601191 -7.4998103 10.321002 -597.17058 0 155200 -597.17058 -597.17058 -8.5766153 -5.2898996 0.45596085 -20.895907 -597.17058 0 155300 -597.17059 -597.17059 -1.2808037 -0.89110636 -1.4238521 -1.5274526 -597.17059 0 155400 -597.17059 -597.17059 0.4559734 0.76902163 0.72733091 -0.12843234 -597.17059 0 155500 -597.17059 -597.17059 0.035269416 0.20153043 -0.043547937 -0.05217425 -597.17059 0 155600 -597.17059 -597.17059 -0.0047466652 -0.0026479047 -0.0078155288 -0.003776562 -597.17059 0 155700 -597.17059 -597.17059 -6.3262959e-06 -5.4329933e-06 -9.2981569e-06 -4.2477376e-06 -597.17059 0 155800 -597.17059 -597.17059 1.6240455e-07 6.3018282e-08 1.4345828e-07 2.807371e-07 -597.17059 0 Loop time of 1.85445 on 1 procs for 971 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.123096634 -597.170586143 -597.170586143 Force two-norm initial, final = 6.12666 5.48725e-10 Force max component initial, final = 5.95446 4.76761e-10 Final line search alpha, max atom move = 1 4.76761e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 69.73 Neigh | 0.34084 | 0.34084 | 0.34084 | 0.0 | 18.38 Comm | 0.066114 | 0.066114 | 0.066114 | 0.0 | 3.57 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.05 Other | | 0.1532 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 268 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155800 -597.57601 -597.57601 -1245.2553 -52.627238 50.631015 -3733.7698 -597.57601 0 155900 -597.63098 -597.63098 13.234103 11.902512 11.865816 15.93398 -597.63098 0 156000 -597.63122 -597.63122 -7.3555424 -1.6759897 -14.409017 -5.9816206 -597.63122 0 156100 -597.63125 -597.63125 2.9974252 9.3973689 1.2941739 -1.6992673 -597.63125 0 156200 -597.63125 -597.63125 -1.3936549 -2.9588662 -0.75842057 -0.46367786 -597.63125 0 156300 -597.63125 -597.63125 -0.11947873 -0.17824043 -0.44576923 0.26557346 -597.63125 0 156400 -597.63125 -597.63125 -0.096469601 0.10072623 -0.14740152 -0.24273352 -597.63125 0 156500 -597.63125 -597.63125 0.037132917 0.034812159 0.1294016 -0.052815014 -597.63125 0 156600 -597.63125 -597.63125 0.030669788 0.035053765 0.029745163 0.027210436 -597.63125 0 156700 -597.63125 -597.63125 0.00079964714 8.3643031e-05 -0.0021293513 0.0044446497 -597.63125 0 156800 -597.63125 -597.63125 -5.3440643e-06 -4.3211971e-06 -4.3687948e-06 -7.342201e-06 -597.63125 0 156900 -597.63125 -597.63125 1.2383889e-08 -3.773124e-07 -4.5883527e-07 8.7329934e-07 -597.63125 0 156979 -597.63125 -597.63125 -1.2112725e-10 -3.2415147e-09 8.2453793e-09 -5.3672464e-09 -597.63125 0 Loop time of 2.27663 on 1 procs for 1179 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.576005122 -597.631249423 -597.631249423 Force two-norm initial, final = 6.52714 2.59482e-11 Force max component initial, final = 6.33697 1.39863e-11 Final line search alpha, max atom move = 1 1.39863e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6616 | 1.6616 | 1.6616 | 0.0 | 72.98 Neigh | 0.29145 | 0.29145 | 0.29145 | 0.0 | 12.80 Comm | 0.084061 | 0.084061 | 0.084061 | 0.0 | 3.69 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.05 Other | | 0.238 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 222 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156979 -598.0602 -598.0602 -1313.5993 -189.86439 96.537193 -3847.4707 -598.0602 0 157000 -598.10995 -598.10995 -220.22364 -92.596377 -286.30542 -281.76912 -598.10995 0 157100 -598.1193 -598.1193 -9.5407369 94.992946 -81.719292 -41.895864 -598.1193 0 157200 -598.11967 -598.11967 0.17599933 1.2343222 -5.6661535 4.9598293 -598.11967 0 157300 -598.11969 -598.11969 -0.40544368 1.437033 -3.5535761 0.90021208 -598.11969 0 157400 -598.1197 -598.1197 -0.31632078 -0.34665245 -0.46060189 -0.141708 -598.1197 0 157500 -598.1197 -598.1197 0.0701816 0.041575009 0.088002741 0.080967051 -598.1197 0 157586 -598.1197 -598.1197 0.024678312 0.035566088 0.0095834454 0.028885403 -598.1197 0 Loop time of 1.12824 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.060199896 -598.119697036 -598.119697036 Force two-norm initial, final = 6.73465 0.000150644 Force max component initial, final = 6.5259 6.0281e-05 Final line search alpha, max atom move = 1 6.0281e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74182 | 0.74182 | 0.74182 | 0.0 | 65.75 Neigh | 0.24725 | 0.24725 | 0.24725 | 0.0 | 21.91 Comm | 0.046926 | 0.046926 | 0.046926 | 0.0 | 4.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.09149 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 245 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157586 -598.54753 -598.54753 -1279.4874 -345.70277 200.9298 -3693.6892 -598.54753 0 157600 -598.59247 -598.59247 91.007603 -80.361854 -462.5892 815.97386 -598.59247 0 157700 -598.60347 -598.60347 230.65343 293.55934 104.36532 294.03563 -598.60347 0 157800 -598.60374 -598.60374 -19.892433 -47.815667 18.830307 -30.69194 -598.60374 0 157900 -598.60375 -598.60375 -0.094088033 -0.25034614 -1.0389671 1.0070491 -598.60375 0 158000 -598.60375 -598.60375 -0.1690471 -0.31902857 -0.9711103 0.78299757 -598.60375 0 158100 -598.60375 -598.60375 0.56575531 0.28563017 1.0875786 0.32405713 -598.60375 0 158200 -598.60375 -598.60375 -0.039332718 -0.053107795 -0.14549446 0.080604097 -598.60375 0 158300 -598.60375 -598.60375 -0.00077618494 -0.0020103377 -8.6224559e-05 -0.00023199254 -598.60375 0 158400 -598.60375 -598.60375 0.00033459524 0.00027472387 0.00038829729 0.00034076456 -598.60375 0 158500 -598.60375 -598.60375 2.4438421e-06 2.8828541e-05 3.5288409e-06 -2.5025856e-05 -598.60375 0 158593 -598.60375 -598.60375 1.7953987e-08 2.1546103e-08 5.2734756e-08 -2.0418898e-08 -598.60375 0 Loop time of 2.37697 on 1 procs for 1007 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.547533185 -598.603752551 -598.603752551 Force two-norm initial, final = 6.49658 1.13053e-10 Force max component initial, final = 6.26118 8.93391e-11 Final line search alpha, max atom move = 1 8.93391e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8782 | 1.8782 | 1.8782 | 0.0 | 79.02 Neigh | 0.22099 | 0.22099 | 0.22099 | 0.0 | 9.30 Comm | 0.077208 | 0.077208 | 0.077208 | 0.0 | 3.25 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.05 Other | | 0.1992 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 214 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158593 -598.99171 -598.99171 -1167.4259 -545.98453 327.51014 -3283.8033 -598.99171 0 158600 -599.02122 -599.02122 -135.65313 -274.74696 -241.17772 108.96527 -599.02122 0 158700 -599.03533 -599.03533 25.454928 -0.29951003 47.433446 29.230848 -599.03533 0 158800 -599.03576 -599.03576 -0.32999569 -0.15834305 2.0132064 -2.8448504 -599.03576 0 158900 -599.03577 -599.03577 5.658637 7.7523975 3.8318605 5.3916529 -599.03577 0 159000 -599.03577 -599.03577 -0.33743663 -0.83925726 -0.18853856 0.015485923 -599.03577 0 159100 -599.03577 -599.03577 -0.16568721 -0.072417434 -0.31981919 -0.10482501 -599.03577 0 159200 -599.03577 -599.03577 0.48005407 1.4439203 0.28581483 -0.28957294 -599.03577 0 159300 -599.03577 -599.03577 0.060879084 0.67680821 0.50943421 -1.0036052 -599.03577 0 159400 -599.03577 -599.03577 0.070381923 0.062445179 -0.031564683 0.18026527 -599.03577 0 159500 -599.03577 -599.03577 0.067225962 0.22055866 -0.024153058 0.0052722857 -599.03577 0 159600 -599.03577 -599.03577 -0.0052683428 0.053789024 -0.041755991 -0.027838061 -599.03577 0 159700 -599.03577 -599.03577 0.00088226448 -0.0059536718 0.011077194 -0.0024767283 -599.03577 0 159737 -599.03577 -599.03577 -0.0002184391 -0.00081245896 -0.0016186083 0.00177575 -599.03577 0 Loop time of 2.54295 on 1 procs for 1144 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.991705154 -599.035773983 -599.035773983 Force two-norm initial, final = 5.84342 5.77152e-06 Force max component initial, final = 5.56318 3.00869e-06 Final line search alpha, max atom move = 1 3.00869e-06 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9095 | 1.9095 | 1.9095 | 0.0 | 75.09 Neigh | 0.29582 | 0.29582 | 0.29582 | 0.0 | 11.63 Comm | 0.097575 | 0.097575 | 0.097575 | 0.0 | 3.84 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.02 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.06 Other | | 0.2382 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 222 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159737 -599.33372 -599.33372 -883.2932 -733.59691 515.9382 -2432.2209 -599.33372 0 159800 -599.35745 -599.35745 32.556617 -202.36597 58.271684 241.76414 -599.35745 0 159900 -599.35809 -599.35809 4.4116824 2.3307704 3.8469903 7.0572866 -599.35809 0 160000 -599.35812 -599.35812 -0.010245517 -1.8688047 -1.3739413 3.2120094 -599.35812 0 160100 -599.35812 -599.35812 0.035781394 -0.26478567 0.14176837 0.23036148 -599.35812 0 160200 -599.35812 -599.35812 -0.27928146 -1.1908273 0.11213143 0.24085144 -599.35812 0 160300 -599.35812 -599.35812 0.14103079 0.090711586 0.20648458 0.12589621 -599.35812 0 160400 -599.35812 -599.35812 -0.093307279 -0.060128482 -0.084295993 -0.13549736 -599.35812 0 160500 -599.35812 -599.35812 0.00020305211 -0.0028484389 0.0038948769 -0.0004372817 -599.35812 0 160600 -599.35812 -599.35812 2.9878698e-05 4.1198561e-05 6.434975e-05 -1.5912217e-05 -599.35812 0 160700 -599.35812 -599.35812 9.3966058e-07 2.0970638e-07 1.8603259e-06 7.4894943e-07 -599.35812 0 160800 -599.35812 -599.35812 -3.9491615e-08 -5.6585016e-08 3.022107e-08 -9.2110899e-08 -599.35812 0 160823 -599.35812 -599.35812 6.1642551e-08 7.7118594e-08 5.7316366e-08 5.0492692e-08 -599.35812 0 Loop time of 2.29064 on 1 procs for 1086 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.333722704 -599.358122664 -599.358122664 Force two-norm initial, final = 4.52037 1.84497e-10 Force max component initial, final = 4.11843 1.30545e-10 Final line search alpha, max atom move = 1 1.30545e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6893 | 1.6893 | 1.6893 | 0.0 | 73.75 Neigh | 0.35274 | 0.35274 | 0.35274 | 0.0 | 15.40 Comm | 0.072625 | 0.072625 | 0.072625 | 0.0 | 3.17 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.05 Other | | 0.1745 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160823 -599.5201 -599.5201 -511.62003 -903.9922 690.90971 -1321.7776 -599.5201 0 160900 -599.52686 -599.52686 -56.78339 -22.061407 -71.641247 -76.647516 -599.52686 0 161000 -599.52706 -599.52706 -0.17180458 0.075429031 0.30876275 -0.89960551 -599.52706 0 161100 -599.52707 -599.52707 0.60482581 0.40289028 1.1749008 0.23668639 -599.52707 0 161200 -599.52707 -599.52707 0.21329186 0.16368415 0.18986513 0.28632631 -599.52707 0 161300 -599.52707 -599.52707 0.232038 0.3849436 0.0097262705 0.30144413 -599.52707 0 161400 -599.52707 -599.52707 0.15568568 0.3602069 -0.0085391306 0.11538926 -599.52707 0 161500 -599.52707 -599.52707 0.10238067 0.21037739 0.095753554 0.0010110576 -599.52707 0 161600 -599.52707 -599.52707 -0.1339155 -0.26457602 -0.051338871 -0.085831618 -599.52707 0 161670 -599.52707 -599.52707 -0.050467923 0.027313877 -0.10056942 -0.07814823 -599.52707 0 Loop time of 1.54818 on 1 procs for 847 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.520096701 -599.527065786 -599.527065786 Force two-norm initial, final = 3.00843 0.000228733 Force max component initial, final = 2.23735 0.000170162 Final line search alpha, max atom move = 1 0.000170162 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 78.54 Neigh | 0.11985 | 0.11985 | 0.11985 | 0.0 | 7.74 Comm | 0.058732 | 0.058732 | 0.058732 | 0.0 | 3.79 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1526 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 125 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161670 -599.53507 -599.53507 -30.030501 -911.89438 872.41431 -50.611431 -599.53507 0 161700 -599.53544 -599.53544 -1.1962184 -2.2328079 -1.1753478 -0.18049961 -599.53544 0 161800 -599.53544 -599.53544 0.11577064 -0.56441977 0.55713782 0.35459387 -599.53544 0 161900 -599.53544 -599.53544 -0.025683533 0.01519652 0.08711021 -0.17935733 -599.53544 0 162000 -599.53544 -599.53544 -0.0010182302 0.025188017 -0.028474047 0.00023133891 -599.53544 0 162069 -599.53544 -599.53544 -0.06728979 -0.062945611 -0.062018361 -0.076905397 -599.53544 0 Loop time of 0.58369 on 1 procs for 399 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.535067054 -599.535444621 -599.535444621 Force two-norm initial, final = 2.13761 0.000198438 Force max component initial, final = 1.54326 0.000130151 Final line search alpha, max atom move = 1 0.000130151 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 83.31 Neigh | 0.019049 | 0.019049 | 0.019049 | 0.0 | 3.26 Comm | 0.02042 | 0.02042 | 0.02042 | 0.0 | 3.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.07 Other | | 0.05746 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162069 -599.37851 -599.37851 484.4621 98.073786 94.87502 1260.4375 -599.37851 0 162100 -599.38363 -599.38363 -11.398668 -26.663051 -1.0264928 -6.5064608 -599.38363 0 162200 -599.38416 -599.38416 9.6864405 21.730538 -1.0469915 8.3757754 -599.38416 0 162300 -599.38417 -599.38417 -3.1012594 -3.4046128 -2.849547 -3.0496184 -599.38417 0 162400 -599.38417 -599.38417 0.32591758 0.14769906 0.94810038 -0.11804671 -599.38417 0 162500 -599.38417 -599.38417 -0.094151646 0.32988429 -0.4419333 -0.17040592 -599.38417 0 162600 -599.38417 -599.38417 0.10582461 0.19747349 0.066277383 0.053722955 -599.38417 0 162700 -599.38417 -599.38417 -0.0075107773 -0.0075046358 -0.0093469788 -0.0056807174 -599.38417 0 162800 -599.38417 -599.38417 -7.5103836e-06 0.00034220619 -0.00040908817 4.4350832e-05 -599.38417 0 162873 -599.38417 -599.38417 3.947979e-09 -4.5876301e-08 1.1144422e-08 4.6575815e-08 -599.38417 0 Loop time of 1.51771 on 1 procs for 804 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.378508761 -599.38416705 -599.38416705 Force two-norm initial, final = 2.21735 1.48343e-10 Force max component initial, final = 2.13309 7.88188e-11 Final line search alpha, max atom move = 1 7.88188e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 77.59 Neigh | 0.14852 | 0.14852 | 0.14852 | 0.0 | 9.79 Comm | 0.064278 | 0.064278 | 0.064278 | 0.0 | 4.24 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1263 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162873 -599.22968 -599.22968 446.91153 -787.60963 883.8739 1244.4703 -599.22968 0 162900 -599.23501 -599.23501 -12.014075 -3.4694534 -7.3778986 -25.194872 -599.23501 0 163000 -599.23556 -599.23556 3.5475904 4.8442664 1.1922004 4.6063046 -599.23556 0 163100 -599.23557 -599.23557 -2.8009387 -0.034091276 -6.9524637 -1.4162611 -599.23557 0 163200 -599.23558 -599.23558 -1.6757019 -0.25627563 -1.6527486 -3.1180813 -599.23558 0 163300 -599.23558 -599.23558 0.010898023 0.077193618 -0.031643189 -0.012856361 -599.23558 0 163400 -599.23558 -599.23558 -0.014292423 0.03108282 -0.049004745 -0.024955345 -599.23558 0 163500 -599.23558 -599.23558 -0.00015009473 -0.0018430708 0.00097232753 0.00042045911 -599.23558 0 163600 -599.23558 -599.23558 3.1846903e-06 0.00025345827 0.00022749645 -0.00047140065 -599.23558 0 163678 -599.23558 -599.23558 4.134742e-08 7.3353622e-08 -4.7845835e-08 9.8534474e-08 -599.23558 0 Loop time of 1.43079 on 1 procs for 805 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.229680481 -599.235575497 -599.235575497 Force two-norm initial, final = 2.96099 2.84585e-10 Force max component initial, final = 2.10642 1.66774e-10 Final line search alpha, max atom move = 1 1.66774e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 75.47 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 11.04 Comm | 0.050739 | 0.050739 | 0.050739 | 0.0 | 3.55 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1412 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163678 -599.01334 -599.01334 646.60466 -697.48298 847.16725 1790.1297 -599.01334 0 163700 -599.02357 -599.02357 -196.07001 -610.72735 -79.2872 101.80453 -599.02357 0 163800 -599.02475 -599.02475 -55.863099 -40.436879 -77.8239 -49.328519 -599.02475 0 163900 -599.02481 -599.02481 -4.2016769 -9.2705864 0.1114394 -3.4458838 -599.02481 0 164000 -599.02482 -599.02482 1.9535513 2.2991574 -0.13790934 3.6994058 -599.02482 0 164100 -599.02482 -599.02482 0.53974808 0.094902431 1.4672203 0.057121508 -599.02482 0 164200 -599.02482 -599.02482 -0.035049576 -0.059504491 -0.03629951 -0.0093447289 -599.02482 0 164300 -599.02482 -599.02482 -0.0010709201 -0.0015354912 0.0041109268 -0.005788196 -599.02482 0 164400 -599.02482 -599.02482 1.2121074e-05 -0.0012660904 0.0013184258 -1.5972189e-05 -599.02482 0 164500 -599.02482 -599.02482 -3.0559934e-09 -1.403746e-07 5.4063399e-09 1.2580028e-07 -599.02482 0 164586 -599.02482 -599.02482 5.2533612e-09 1.4656617e-08 5.8378758e-09 -4.7344094e-09 -599.02482 0 Loop time of 1.83132 on 1 procs for 908 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.013341186 -599.024818103 -599.024818103 Force two-norm initial, final = 3.6442 3.30389e-11 Force max component initial, final = 3.03051 2.48229e-11 Final line search alpha, max atom move = 1 2.48229e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3824 | 1.3824 | 1.3824 | 0.0 | 75.48 Neigh | 0.18498 | 0.18498 | 0.18498 | 0.0 | 10.10 Comm | 0.074515 | 0.074515 | 0.074515 | 0.0 | 4.07 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.06 Other | | 0.1882 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164586 -598.78471 -598.78471 718.14572 -577.82746 769.17354 1963.0911 -598.78471 0 164600 -598.79543 -598.79543 -5.2529923 -26.86189 -68.52008 79.622992 -598.79543 0 164700 -598.79794 -598.79794 -9.5155034 13.888127 -26.94259 -15.492047 -598.79794 0 164800 -598.79802 -598.79802 -2.949155 -3.9323152 -0.67578437 -4.2393656 -598.79802 0 164900 -598.79802 -598.79802 -0.86964746 0.38697349 -2.1167605 -0.87915542 -598.79802 0 165000 -598.79802 -598.79802 0.041566083 0.044221219 -0.050753517 0.13123055 -598.79802 0 165100 -598.79802 -598.79802 0.00044892603 0.0012916496 -0.0032863085 0.003341437 -598.79802 0 165200 -598.79802 -598.79802 1.8243898e-06 3.4765347e-06 1.6110538e-06 3.8558113e-07 -598.79802 0 165300 -598.79802 -598.79802 5.8331185e-07 4.9213001e-07 7.025347e-07 5.5527083e-07 -598.79802 0 165400 -598.79802 -598.79802 2.7784923e-08 1.54685e-08 -1.3256133e-09 6.9211881e-08 -598.79802 0 165449 -598.79802 -598.79802 2.3242164e-09 -1.5678289e-09 -1.0608276e-09 9.6013058e-09 -598.79802 0 Loop time of 1.78143 on 1 procs for 863 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.784709531 -598.798016288 -598.798016288 Force two-norm initial, final = 3.80274 2.02634e-11 Force max component initial, final = 3.32409 1.62569e-11 Final line search alpha, max atom move = 1 1.62569e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 77.00 Neigh | 0.16986 | 0.16986 | 0.16986 | 0.0 | 9.54 Comm | 0.062742 | 0.062742 | 0.062742 | 0.0 | 3.52 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.06 Other | | 0.1757 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165449 -598.57479 -598.57479 663.95735 -481.46235 640.27091 1833.0635 -598.57479 0 165500 -598.58587 -598.58587 99.467377 46.158933 192.28365 59.95955 -598.58587 0 165600 -598.58633 -598.58633 -0.95090903 -9.4445965 15.15635 -8.5644811 -598.58633 0 165700 -598.58634 -598.58634 1.2647843 2.4474384 -1.0291629 2.3760775 -598.58634 0 165800 -598.58634 -598.58634 0.60856824 1.3489826 0.2739209 0.20280119 -598.58634 0 165900 -598.58634 -598.58634 0.20257638 0.061714982 0.30365003 0.24236413 -598.58634 0 166000 -598.58634 -598.58634 -0.2682995 -0.19701314 -0.32513616 -0.28274921 -598.58634 0 166100 -598.58634 -598.58634 -0.0093420561 -0.0064329059 -0.014255377 -0.0073378854 -598.58634 0 166200 -598.58634 -598.58634 -3.1711471e-06 -0.00042270292 -0.00049830254 0.00091149202 -598.58634 0 166300 -598.58634 -598.58634 -4.4067981e-07 -3.5670325e-07 -3.6615187e-07 -5.9918431e-07 -598.58634 0 166352 -598.58634 -598.58634 2.2421594e-08 3.7578804e-08 1.0430049e-08 1.9255929e-08 -598.58634 0 Loop time of 1.94824 on 1 procs for 903 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.574790521 -598.586340282 -598.586340282 Force two-norm initial, final = 3.48399 7.92348e-11 Force max component initial, final = 3.10473 6.36712e-11 Final line search alpha, max atom move = 1 6.36712e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 75.24 Neigh | 0.21525 | 0.21525 | 0.21525 | 0.0 | 11.05 Comm | 0.087634 | 0.087634 | 0.087634 | 0.0 | 4.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.05 Other | | 0.1783 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166352 -598.40035 -598.40035 566.97288 -354.25951 510.50744 1544.6707 -598.40035 0 166400 -598.40818 -598.40818 6.0216944 6.5447393 55.201307 -43.680963 -598.40818 0 166500 -598.40859 -598.40859 -2.014993 -2.0536313 -1.9342062 -2.0571416 -598.40859 0 166600 -598.4086 -598.4086 -4.179138 -7.1419864 -5.5255234 0.13009579 -598.4086 0 166700 -598.4086 -598.4086 0.21610892 -0.80704875 0.30612308 1.1492524 -598.4086 0 166800 -598.4086 -598.4086 -0.16950265 -0.043714972 -0.096157046 -0.36863595 -598.4086 0 166900 -598.4086 -598.4086 -0.012529196 -0.023539043 -0.01809545 0.0040469043 -598.4086 0 167000 -598.4086 -598.4086 -0.0028058093 -0.0035006531 0.00043039025 -0.005347165 -598.4086 0 167100 -598.4086 -598.4086 3.290195e-05 -0.00041498885 0.00055391826 -4.0223561e-05 -598.4086 0 167200 -598.4086 -598.4086 -3.509115e-09 -1.7438619e-08 5.3847001e-09 1.5265741e-09 -598.4086 0 167224 -598.4086 -598.4086 -6.4850728e-09 -5.1243847e-09 -4.507616e-09 -9.8232178e-09 -598.4086 0 Loop time of 1.52231 on 1 procs for 872 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.400345083 -598.40859783 -598.40859783 Force two-norm initial, final = 2.90131 3.8711e-11 Force max component initial, final = 2.61691 1.66416e-11 Final line search alpha, max atom move = 1 1.66416e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.201 | 1.201 | 1.201 | 0.0 | 78.89 Neigh | 0.12607 | 0.12607 | 0.12607 | 0.0 | 8.28 Comm | 0.052611 | 0.052611 | 0.052611 | 0.0 | 3.46 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1414 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167224 -598.27065 -598.27065 420.73606 -254.42457 357.00969 1159.6231 -598.27065 0 167300 -598.27511 -598.27511 57.771096 67.515483 47.464929 58.332876 -598.27511 0 167400 -598.27528 -598.27528 -2.5193856 -1.5118091 -2.7342787 -3.312069 -598.27528 0 167500 -598.27528 -598.27528 -1.0506471 -0.68424517 -1.1753298 -1.2923664 -598.27528 0 167600 -598.27528 -598.27528 -0.025180088 0.0097793929 -0.10076218 0.015442522 -598.27528 0 167700 -598.27528 -598.27528 0.00084390088 -0.047903733 -0.015829962 0.066265397 -598.27528 0 167800 -598.27528 -598.27528 0.0027991534 0.007184232 0.0046515833 -0.0034383551 -598.27528 0 167900 -598.27528 -598.27528 5.8789025e-05 2.3738061e-05 -0.00042165784 0.00057428685 -598.27528 0 167928 -598.27528 -598.27528 -3.2437969e-06 0.00024170484 -0.00015673294 -9.4703286e-05 -598.27528 0 Loop time of 1.80882 on 1 procs for 704 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.270653751 -598.275277492 -598.275277492 Force two-norm initial, final = 2.16072 5.15656e-07 Force max component initial, final = 1.96501 4.0966e-07 Final line search alpha, max atom move = 1 4.0966e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 75.98 Neigh | 0.21873 | 0.21873 | 0.21873 | 0.0 | 12.09 Comm | 0.083605 | 0.083605 | 0.083605 | 0.0 | 4.62 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.04 Other | | 0.1313 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 156 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167928 -598.1898 -598.1898 258.32892 -162.4253 214.16489 723.24716 -598.1898 0 168000 -598.19157 -598.19157 -51.295182 -6.503447 -77.736387 -69.645714 -598.19157 0 168100 -598.19162 -598.19162 0.054461433 -0.49361949 0.60883814 0.048165648 -598.19162 0 168200 -598.19162 -598.19162 -0.27016073 -0.094921586 -0.43337894 -0.28218168 -598.19162 0 168300 -598.19162 -598.19162 -0.36285682 -0.31148006 -0.38194876 -0.39514163 -598.19162 0 168400 -598.19162 -598.19162 -0.00068240446 0.029624827 0.0097624023 -0.041434442 -598.19162 0 168500 -598.19162 -598.19162 0.002009895 0.0052481906 -0.0033174934 0.0040989879 -598.19162 0 168600 -598.19162 -598.19162 -0.0060587574 -0.033628725 0.017820785 -0.0023683323 -598.19162 0 168672 -598.19162 -598.19162 0.00039917333 0.0021643855 0.0033348323 -0.0043016978 -598.19162 0 Loop time of 1.43879 on 1 procs for 744 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.189796483 -598.191620288 -598.191620288 Force two-norm initial, final = 1.34507 1.16436e-05 Force max component initial, final = 1.22576 7.29042e-06 Final line search alpha, max atom move = 1 7.29042e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 77.00 Neigh | 0.17432 | 0.17432 | 0.17432 | 0.0 | 12.12 Comm | 0.042646 | 0.042646 | 0.042646 | 0.0 | 2.96 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.1131 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168672 -598.15984 -598.15984 98.747652 -58.354582 80.757241 273.8403 -598.15984 0 168700 -598.16009 -598.16009 17.874106 6.1385247 23.738192 23.745601 -598.16009 0 168800 -598.16011 -598.16011 0.66190251 0.57851175 0.80672235 0.60047343 -598.16011 0 168900 -598.16011 -598.16011 -0.019456272 0.10418009 -0.0083286552 -0.15422025 -598.16011 0 169000 -598.16011 -598.16011 0.015923715 0.051142292 -0.0099461436 0.0065749964 -598.16011 0 169057 -598.16011 -598.16011 -0.022686326 -0.011074613 -0.055990188 -0.00099417635 -598.16011 0 Loop time of 0.933734 on 1 procs for 385 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.159844363 -598.160111022 -598.160111022 Force two-norm initial, final = 0.508184 9.69638e-05 Force max component initial, final = 0.464152 9.49052e-05 Final line search alpha, max atom move = 1 9.49052e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74608 | 0.74608 | 0.74608 | 0.0 | 79.90 Neigh | 0.097742 | 0.097742 | 0.097742 | 0.0 | 10.47 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 2.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.04 Other | | 0.06675 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169057 -598.18119 -598.18119 -48.313114 42.064065 -28.373205 -158.6302 -598.18119 0 169100 -598.18128 -598.18128 -2.5561853 -5.4737965 0.29474711 -2.4895064 -598.18128 0 169200 -598.18129 -598.18129 -0.068605473 -0.071023862 -0.06698576 -0.067806796 -598.18129 0 169300 -598.18129 -598.18129 -0.031577576 0.0033495625 -0.036019053 -0.062063238 -598.18129 0 169397 -598.18129 -598.18129 0.057031229 0.012315707 0.068084693 0.090693287 -598.18129 0 Loop time of 0.565106 on 1 procs for 340 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.18118762 -598.181286695 -598.181286695 Force two-norm initial, final = 0.291665 0.000205352 Force max component initial, final = 0.268885 0.00015373 Final line search alpha, max atom move = 1 0.00015373 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43454 | 0.43454 | 0.43454 | 0.0 | 76.89 Neigh | 0.044032 | 0.044032 | 0.044032 | 0.0 | 7.79 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 6.30 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.06 Other | | 0.05051 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169397 -598.25363 -598.25363 -229.91647 116.7893 -184.98327 -621.55544 -598.25363 0 169400 -598.25376 -598.25376 91.978406 -261.24744 173.56167 363.62099 -598.25376 0 169500 -598.25497 -598.25497 -3.5473473 -7.9166639 -3.4303584 0.70498046 -598.25497 0 169600 -598.25499 -598.25499 3.1354628 7.4125873 -1.7326083 3.7264093 -598.25499 0 169700 -598.25499 -598.25499 -0.32936938 0.88243019 0.17491996 -2.0454583 -598.25499 0 169800 -598.25499 -598.25499 0.0060363468 -0.2039224 0.092540289 0.12949115 -598.25499 0 169900 -598.25499 -598.25499 -0.00065931736 -0.0016395005 -0.0016704349 0.0013319833 -598.25499 0 170000 -598.25499 -598.25499 -6.0698882e-05 9.4088522e-05 -0.00014530571 -0.00013087945 -598.25499 0 170100 -598.25499 -598.25499 -2.7404676e-08 -5.8547766e-08 1.59617e-07 -1.8328326e-07 -598.25499 0 170200 -598.25499 -598.25499 4.1350411e-09 4.6643868e-10 5.5076933e-09 6.4309914e-09 -598.25499 0 170201 -598.25499 -598.25499 -2.9834105e-09 -1.869878e-09 -2.7225577e-09 -4.3577958e-09 -598.25499 0 Loop time of 1.37169 on 1 procs for 804 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.25363374 -598.254987683 -598.254987683 Force two-norm initial, final = 1.14722 1.40857e-11 Force max component initial, final = 1.05354 7.38656e-12 Final line search alpha, max atom move = 1 7.38656e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 77.20 Neigh | 0.11581 | 0.11581 | 0.11581 | 0.0 | 8.44 Comm | 0.057179 | 0.057179 | 0.057179 | 0.0 | 4.17 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.011343 | 0.011343 | 0.011343 | 0.0 | 0.83 Other | | 0.1282 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170201 -598.37538 -598.37538 -355.1288 242.17841 -303.51576 -1004.049 -598.37538 0 170300 -598.37906 -598.37906 41.029453 57.526396 47.078362 18.483601 -598.37906 0 170400 -598.37912 -598.37912 -0.18108816 -0.05639475 -0.42881383 -0.058055909 -598.37912 0 170500 -598.37912 -598.37912 1.099086 2.1650922 -0.54211809 1.6742839 -598.37912 0 170600 -598.37912 -598.37912 0.42142715 0.18419481 0.63368598 0.44640066 -598.37912 0 170700 -598.37912 -598.37912 0.086746177 -0.16589981 0.48854678 -0.062408433 -598.37912 0 170798 -598.37912 -598.37912 0.05993255 0.013152135 -0.034005311 0.20065083 -598.37912 0 Loop time of 1.11004 on 1 procs for 597 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.375383079 -598.379119817 -598.379119817 Force two-norm initial, final = 1.87581 0.000378838 Force max component initial, final = 1.70171 0.00034008 Final line search alpha, max atom move = 1 0.00034008 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87932 | 0.87932 | 0.87932 | 0.0 | 79.22 Neigh | 0.10835 | 0.10835 | 0.10835 | 0.0 | 9.76 Comm | 0.036472 | 0.036472 | 0.036472 | 0.0 | 3.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.0852 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52240 ave 52240 max 52240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52240 Ave neighs/atom = 450.345 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170798 -598.54206 -598.54206 -499.05766 304.73014 -431.8505 -1370.0526 -598.54206 0 170800 -598.54248 -598.54248 -171.10707 -276.26086 -213.92414 -23.136213 -598.54248 0 170900 -598.54897 -598.54897 -13.536774 5.6218581 -36.749313 -9.4828679 -598.54897 0 171000 -598.54906 -598.54906 4.1225119 4.7145239 6.8635862 0.78942546 -598.54906 0 171100 -598.54907 -598.54907 -0.017226872 0.22192696 -1.3222347 1.0486271 -598.54907 0 171200 -598.54907 -598.54907 -0.81160616 -0.94733137 -0.57926349 -0.90822364 -598.54907 0 171300 -598.54907 -598.54907 -0.050187227 -0.037419787 -0.071693311 -0.041448583 -598.54907 0 171400 -598.54907 -598.54907 -0.0071937375 -0.11639825 0.07951203 0.015305002 -598.54907 0 171465 -598.54907 -598.54907 0.018199573 0.0022836256 -0.012109995 0.064425088 -598.54907 0 Loop time of 1.20522 on 1 procs for 667 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.542059729 -598.549066235 -598.549066235 Force two-norm initial, final = 2.55776 0.000128309 Force max component initial, final = 2.32169 0.000109178 Final line search alpha, max atom move = 1 0.000109178 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92674 | 0.92674 | 0.92674 | 0.0 | 76.89 Neigh | 0.14056 | 0.14056 | 0.14056 | 0.0 | 11.66 Comm | 0.042202 | 0.042202 | 0.042202 | 0.0 | 3.50 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.09485 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171465 -598.74571 -598.74571 -587.93036 410.33656 -547.52833 -1626.5993 -598.74571 0 171500 -598.75503 -598.75503 -15.439242 -151.59903 34.483962 70.797347 -598.75503 0 171600 -598.75595 -598.75595 -12.652182 -34.091624 -24.706975 20.842052 -598.75595 0 171700 -598.75596 -598.75596 -0.43760029 -0.26549908 -0.45589524 -0.59140656 -598.75596 0 171800 -598.75596 -598.75596 1.0800255 1.6427141 0.55542777 1.0419346 -598.75596 0 171900 -598.75596 -598.75596 -0.14663989 -0.37262359 -0.1496153 0.08231922 -598.75596 0 172000 -598.75596 -598.75596 -0.073651515 0.010430737 -0.19892529 -0.03245999 -598.75596 0 172098 -598.75596 -598.75596 -0.0070527599 -0.033641838 0.024767717 -0.012284159 -598.75596 0 Loop time of 1.60984 on 1 procs for 633 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.745711936 -598.755964017 -598.755964017 Force two-norm initial, final = 3.07331 7.57032e-05 Force max component initial, final = 2.75587 5.69781e-05 Final line search alpha, max atom move = 1 5.69781e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 69.49 Neigh | 0.2829 | 0.2829 | 0.2829 | 0.0 | 17.57 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 3.67 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.04 Other | | 0.1485 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 187 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172098 -598.97088 -598.97088 -651.18889 498.42778 -661.91168 -1790.0828 -598.97088 0 172100 -598.97165 -598.97165 -224.03967 -357.85017 -273.21058 -41.058271 -598.97165 0 172200 -598.98309 -598.98309 6.4913579 31.119858 4.2137454 -15.85953 -598.98309 0 172300 -598.98318 -598.98318 3.3303246 4.1435325 4.9433088 0.90413249 -598.98318 0 172400 -598.98319 -598.98319 0.40539448 0.034185022 -0.48325496 1.6652534 -598.98319 0 172500 -598.98319 -598.98319 0.10579541 0.093370352 0.11469181 0.10932407 -598.98319 0 172600 -598.98319 -598.98319 -0.0023964626 -0.0011563214 -0.011267529 0.0052344629 -598.98319 0 172700 -598.98319 -598.98319 -3.1272651e-05 -6.2751248e-05 1.1333049e-05 -4.2399752e-05 -598.98319 0 172800 -598.98319 -598.98319 -1.3482721e-06 -3.1535971e-06 3.1260607e-07 -1.2038252e-06 -598.98319 0 172900 -598.98319 -598.98319 -1.8370014e-08 9.3029025e-08 1.1262706e-09 -1.4926534e-07 -598.98319 0 173000 -598.98319 -598.98319 4.0851692e-09 2.0614578e-09 3.6269354e-09 6.5671145e-09 -598.98319 0 173007 -598.98319 -598.98319 -3.5347529e-08 -5.9488316e-08 2.8672465e-08 -7.5226736e-08 -598.98319 0 Loop time of 1.94233 on 1 procs for 909 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.970879143 -598.983192188 -598.983192188 Force two-norm initial, final = 3.43045 1.70545e-10 Force max component initial, final = 3.03211 1.27429e-10 Final line search alpha, max atom move = 1 1.27429e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 72.44 Neigh | 0.29701 | 0.29701 | 0.29701 | 0.0 | 15.29 Comm | 0.05943 | 0.05943 | 0.05943 | 0.0 | 3.06 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.1776 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 222 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173007 -599.19094 -599.19094 -620.29837 610.89361 -756.37249 -1715.4162 -599.19094 0 173100 -599.20233 -599.20233 68.268021 50.39921 -77.060241 231.46509 -599.20233 0 173200 -599.20244 -599.20244 -1.1032655 -0.39126774 -1.8729439 -1.0455849 -599.20244 0 173300 -599.20245 -599.20245 -1.1710483 -1.866865 -1.0576548 -0.58862514 -599.20245 0 173400 -599.20245 -599.20245 -0.25519405 -0.7933212 -0.6675122 0.69525124 -599.20245 0 173500 -599.20245 -599.20245 0.0038941231 0.10093238 -0.16157395 0.072323946 -599.20245 0 173600 -599.20245 -599.20245 0.011304406 0.035094245 -0.0023695495 0.0011885208 -599.20245 0 173700 -599.20245 -599.20245 0.001598797 -0.0084888755 0.012252985 0.0010322813 -599.20245 0 173800 -599.20245 -599.20245 -2.6776364e-05 -3.1686037e-05 8.3780325e-05 -0.00013242338 -599.20245 0 173897 -599.20245 -599.20245 1.0424835e-07 -5.5741391e-07 4.4397074e-07 4.2618822e-07 -599.20245 0 Loop time of 1.90279 on 1 procs for 890 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.19093697 -599.202445988 -599.202445988 Force two-norm initial, final = 3.42231 1.41648e-09 Force max component initial, final = 2.90488 9.43513e-10 Final line search alpha, max atom move = 1 9.43513e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 78.78 Neigh | 0.19593 | 0.19593 | 0.19593 | 0.0 | 10.30 Comm | 0.058457 | 0.058457 | 0.058457 | 0.0 | 3.07 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.05 Other | | 0.1482 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52271 ave 52271 max 52271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52271 Ave neighs/atom = 450.612 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173897 -599.36377 -599.36377 -469.44653 714.50349 -818.24725 -1304.5958 -599.36377 0 173900 -599.36453 -599.36453 98.285172 -470.41932 535.0867 230.18814 -599.36453 0 174000 -599.37068 -599.37068 -12.088448 -21.816517 18.429354 -32.878181 -599.37068 0 174100 -599.37075 -599.37075 3.5853952 5.1396101 0.57896998 5.0376054 -599.37075 0 174200 -599.37075 -599.37075 0.14106858 0.59401593 -2.5771332 2.406323 -599.37075 0 174300 -599.37075 -599.37075 -0.24886909 0.059878847 -0.32661787 -0.47986826 -599.37075 0 174400 -599.37075 -599.37075 -0.14870685 -0.24392736 -0.12545336 -0.076739837 -599.37075 0 174500 -599.37075 -599.37075 -0.18745466 0.078738006 -0.2970176 -0.34408439 -599.37075 0 174600 -599.37075 -599.37075 -0.17557651 -0.55543139 0.53134023 -0.50263838 -599.37075 0 174700 -599.37075 -599.37075 -0.044415183 -0.095320184 -0.090620386 0.052695022 -599.37075 0 174708 -599.37075 -599.37075 0.022966732 0.020783436 0.030389288 0.017727472 -599.37075 0 Loop time of 1.60433 on 1 procs for 811 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.363767586 -599.37075237 -599.37075237 Force two-norm initial, final = 2.93282 7.21644e-05 Force max component initial, final = 2.20866 5.14486e-05 Final line search alpha, max atom move = 1 5.14486e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 72.65 Neigh | 0.23358 | 0.23358 | 0.23358 | 0.0 | 14.56 Comm | 0.068141 | 0.068141 | 0.068141 | 0.0 | 4.25 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.1359 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 198 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174708 -599.43381 -599.43381 -174.14239 814.0695 -818.16379 -518.33289 -599.43381 0 174800 -599.43515 -599.43515 9.7012163 -0.64215257 21.606857 8.1389444 -599.43515 0 174900 -599.43517 -599.43517 -1.0248389 -2.0067517 -1.3058005 0.23803556 -599.43517 0 175000 -599.43517 -599.43517 0.063410233 -0.16076528 0.49511035 -0.14411437 -599.43517 0 175100 -599.43517 -599.43517 -0.22940896 -0.28498484 -0.26786848 -0.13537357 -599.43517 0 175200 -599.43517 -599.43517 0.12134116 0.026415838 0.4006404 -0.063032759 -599.43517 0 175300 -599.43517 -599.43517 0.067235597 0.10164495 0.089558973 0.010502865 -599.43517 0 175400 -599.43517 -599.43517 0.065723303 -0.046588225 0.19671613 0.047042001 -599.43517 0 175500 -599.43517 -599.43517 -0.054451185 -0.047589553 -0.050143234 -0.065620768 -599.43517 0 175600 -599.43517 -599.43517 0.0039630249 0.0031314201 0.0024745004 0.0062831542 -599.43517 0 175700 -599.43517 -599.43517 4.1572634e-06 -1.7714776e-06 1.0503113e-05 3.7401551e-06 -599.43517 0 175800 -599.43517 -599.43517 1.2896347e-06 1.7242617e-06 7.5175138e-07 1.3928909e-06 -599.43517 0 175876 -599.43517 -599.43517 -3.1661537e-08 4.1402605e-08 2.7395034e-08 -1.6378225e-07 -599.43517 0 Loop time of 2.19379 on 1 procs for 1168 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.433805424 -599.435173723 -599.435173723 Force two-norm initial, final = 2.15431 2.92468e-10 Force max component initial, final = 1.38489 2.7724e-10 Final line search alpha, max atom move = 1 2.7724e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7387 | 1.7387 | 1.7387 | 0.0 | 79.25 Neigh | 0.17512 | 0.17512 | 0.17512 | 0.0 | 7.98 Comm | 0.074324 | 0.074324 | 0.074324 | 0.0 | 3.39 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.06 Other | | 0.2041 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175876 -599.34829 -599.34829 256.94409 850.25013 -750.64249 671.22463 -599.34829 0 175900 -599.35003 -599.35003 -253.34244 -122.60932 -298.32268 -339.09532 -599.35003 0 176000 -599.35022 -599.35022 -10.551916 0.25308847 -25.17894 -6.7298966 -599.35022 0 176100 -599.35022 -599.35022 0.21605158 0.55533599 -0.24058205 0.3334008 -599.35022 0 176200 -599.35022 -599.35022 -0.18121719 -0.37076985 0.092005571 -0.26488731 -599.35022 0 176263 -599.35022 -599.35022 -0.004374683 -0.010847287 -0.018838945 0.016562183 -599.35022 0 Loop time of 0.85698 on 1 procs for 387 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.348288357 -599.350218436 -599.350218436 Force two-norm initial, final = 2.25112 0.000103112 Force max component initial, final = 1.43911 3.1896e-05 Final line search alpha, max atom move = 1 3.1896e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64368 | 0.64368 | 0.64368 | 0.0 | 75.11 Neigh | 0.11849 | 0.11849 | 0.11849 | 0.0 | 13.83 Comm | 0.028828 | 0.028828 | 0.028828 | 0.0 | 3.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.06542 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176263 -599.08779 -599.08779 773.64397 814.41784 -607.53843 2114.0525 -599.08779 0 176300 -599.10238 -599.10238 -141.34315 -611.7225 -146.32034 334.01339 -599.10238 0 176400 -599.1033 -599.1033 -13.648129 -24.736049 4.6212213 -20.82956 -599.1033 0 176500 -599.10331 -599.10331 -1.039415 -1.4365723 0.57201657 -2.2536893 -599.10331 0 176600 -599.10331 -599.10331 -0.92085355 -2.0968485 -0.52102294 -0.14468923 -599.10331 0 176700 -599.10331 -599.10331 -1.0360225 -1.6560018 -0.88036744 -0.57169811 -599.10331 0 176800 -599.10331 -599.10331 -0.032494665 -0.022193152 -0.1254641 0.050173257 -599.10331 0 176900 -599.10331 -599.10331 -0.018130618 0.0087269633 -0.037727471 -0.025391346 -599.10331 0 177000 -599.10331 -599.10331 -0.0012209284 -0.0034352324 -0.0080984172 0.0078708643 -599.10331 0 177100 -599.10331 -599.10331 6.3771274e-06 -5.0687832e-06 1.3513243e-05 1.0686922e-05 -599.10331 0 177200 -599.10331 -599.10331 7.568788e-07 -2.0340623e-07 -4.6010588e-08 2.5200532e-06 -599.10331 0 177262 -599.10331 -599.10331 1.2139125e-06 2.4253694e-06 -1.0098188e-07 1.3173499e-06 -599.10331 0 Loop time of 2.37531 on 1 procs for 999 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.087785013 -599.103312546 -599.103312546 Force two-norm initial, final = 4.08001 5.06608e-09 Force max component initial, final = 3.57852 4.10625e-09 Final line search alpha, max atom move = 1 4.10625e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 80.31 Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 7.18 Comm | 0.073821 | 0.073821 | 0.073821 | 0.0 | 3.11 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.05 Other | | 0.222 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177262 -598.68654 -598.68654 1212.5623 682.18764 -433.80916 3389.3085 -598.68654 0 177300 -598.72156 -598.72156 -174.4663 99.23746 -298.84497 -323.79139 -598.72156 0 177400 -598.7243 -598.7243 -3.3526134 8.0924576 1.2105082 -19.360806 -598.7243 0 177500 -598.72441 -598.72441 1.7973122 9.7571829 -4.7170358 0.35178959 -598.72441 0 177600 -598.72442 -598.72442 -0.010992349 0.30763383 0.025386395 -0.36599727 -598.72442 0 177700 -598.72442 -598.72442 1.7448941 2.1161626 1.6871575 1.4313621 -598.72442 0 177800 -598.72442 -598.72442 0.13569332 0.040549299 0.24913257 0.11739808 -598.72442 0 177900 -598.72442 -598.72442 0.0095713831 -0.033039615 0.034314162 0.027439602 -598.72442 0 178000 -598.72442 -598.72442 0.0028676013 0.001469274 0.0042519561 0.0028815738 -598.72442 0 178100 -598.72442 -598.72442 0.00017778776 0.00038226984 0.00017532681 -2.4233366e-05 -598.72442 0 178152 -598.72442 -598.72442 1.5138408e-07 3.7070103e-07 1.6665978e-07 -8.320856e-08 -598.72442 0 Loop time of 2.18227 on 1 procs for 890 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.686542628 -598.724419451 -598.724419451 Force two-norm initial, final = 6.09044 8.74646e-10 Force max component initial, final = 5.73874 6.27942e-10 Final line search alpha, max atom move = 1 6.27942e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6037 | 1.6037 | 1.6037 | 0.0 | 73.49 Neigh | 0.32597 | 0.32597 | 0.32597 | 0.0 | 14.94 Comm | 0.071744 | 0.071744 | 0.071744 | 0.0 | 3.29 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.1797 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178152 -598.21089 -598.21089 1518.7529 495.64304 -269.56027 4330.1758 -598.21089 0 178200 -598.26512 -598.26512 -847.77657 -1129.867 -725.68282 -687.77987 -598.26512 0 178300 -598.26857 -598.26857 -14.215212 -19.344247 -31.961457 8.6600695 -598.26857 0 178400 -598.26863 -598.26863 -0.77955482 -0.19249595 -0.63578673 -1.5103818 -598.26863 0 178500 -598.26863 -598.26863 -0.17914859 -4.1716547 1.4374096 2.1967994 -598.26863 0 178600 -598.26863 -598.26863 0.48033046 0.40917132 0.62145834 0.4103617 -598.26863 0 178700 -598.26863 -598.26863 -0.014040821 -0.028384961 -0.041743662 0.028006161 -598.26863 0 178714 -598.26863 -598.26863 -0.011254497 -0.006074994 0.00054489903 -0.028233396 -598.26863 0 Loop time of 1.22633 on 1 procs for 562 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.210886577 -598.268634369 -598.268634369 Force two-norm initial, final = 7.63475 6.56272e-05 Force max component initial, final = 7.3349 4.78196e-05 Final line search alpha, max atom move = 1 4.78196e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81586 | 0.81586 | 0.81586 | 0.0 | 66.53 Neigh | 0.28571 | 0.28571 | 0.28571 | 0.0 | 23.30 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 3.32 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.08331 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 213 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178714 -597.72318 -597.72318 1606.9654 271.95992 -149.9706 4698.907 -597.72318 0 178800 -597.78903 -597.78903 12.628477 27.951954 -55.196494 65.12997 -597.78903 0 178900 -597.78943 -597.78943 -11.853323 -15.362342 -23.418121 3.2204929 -597.78943 0 179000 -597.78947 -597.78947 -1.4168094 1.7830444 -6.3320746 0.29860201 -597.78947 0 179100 -597.78948 -597.78948 -0.36949699 -0.16821196 -0.031561687 -0.90871732 -597.78948 0 179200 -597.78948 -597.78948 -0.13115821 1.5605549 -2.1645141 0.21048454 -597.78948 0 179300 -597.78948 -597.78948 0.16378162 0.17253564 -0.11990104 0.43871025 -597.78948 0 179400 -597.78948 -597.78948 0.0083600709 -0.011917217 -0.43077787 0.4677753 -597.78948 0 179500 -597.78948 -597.78948 0.0026389585 -0.013503601 0.048494626 -0.02707415 -597.78948 0 179600 -597.78948 -597.78948 0.0023111232 0.025279867 -0.035052431 0.016705934 -597.78948 0 179700 -597.78948 -597.78948 -0.006422394 -0.046550265 0.013929414 0.013353669 -597.78948 0 179800 -597.78948 -597.78948 -0.00094879171 -0.024069203 0.022679617 -0.0014567888 -597.78948 0 179807 -597.78948 -597.78948 0.00018762219 -0.00223041 -0.0020273132 0.0048205898 -597.78948 0 Loop time of 2.04136 on 1 procs for 1093 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.723182237 -597.789476222 -597.789476222 Force two-norm initial, final = 8.23702 1.24223e-05 Force max component initial, final = 7.96379 8.16932e-06 Final line search alpha, max atom move = 1 8.16932e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 75.45 Neigh | 0.27134 | 0.27134 | 0.27134 | 0.0 | 13.29 Comm | 0.06728 | 0.06728 | 0.06728 | 0.0 | 3.30 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.06 Other | | 0.1612 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179807 -597.26103 -597.26103 1561.5014 66.886032 -67.713281 4685.3315 -597.26103 0 179900 -597.32491 -597.32491 5.1894101 -1.4877834 -5.890562 22.946576 -597.32491 0 180000 -597.32566 -597.32566 5.9626107 -16.365569 22.016089 12.237312 -597.32566 0 180100 -597.32569 -597.32569 1.6495968 2.0138048 0.92103465 2.0139511 -597.32569 0 180200 -597.3257 -597.3257 -1.6702955 2.4261151 -1.1118859 -6.3251156 -597.3257 0 180300 -597.3257 -597.3257 -0.69773783 0.4734821 -2.5003095 -0.066386114 -597.3257 0 180400 -597.3257 -597.3257 -0.018158664 -0.0097497347 -0.0012823312 -0.043443927 -597.3257 0 180500 -597.3257 -597.3257 -0.033965614 -0.053427489 -0.038854615 -0.009614739 -597.3257 0 180600 -597.3257 -597.3257 0.00095724101 0.0036386147 0.0012300976 -0.0019969892 -597.3257 0 180700 -597.3257 -597.3257 0.00087214281 0.00032954486 -0.0014672644 0.003754148 -597.3257 0 180739 -597.3257 -597.3257 -9.6865429e-06 -7.0000883e-05 5.5119142e-05 -1.4177888e-05 -597.3257 0 Loop time of 1.81208 on 1 procs for 932 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.261030219 -597.32569701 -597.32569701 Force two-norm initial, final = 8.19581 1.68656e-07 Force max component initial, final = 7.94551 1.18796e-07 Final line search alpha, max atom move = 1 1.18796e-07 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 71.87 Neigh | 0.29596 | 0.29596 | 0.29596 | 0.0 | 16.33 Comm | 0.07061 | 0.07061 | 0.07061 | 0.0 | 3.90 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.05 Other | | 0.142 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 230 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180739 -596.84304 -596.84304 1458.6326 -36.884255 -18.513079 4431.2951 -596.84304 0 180800 -596.89862 -596.89862 -68.969984 -166.79733 -83.348523 43.235898 -596.89862 0 180900 -596.89981 -596.89981 -3.0265119 1.1876447 -10.62847 0.36128985 -596.89981 0 181000 -596.89987 -596.89987 -4.4088314 -8.0303687 -13.07884 7.8827144 -596.89987 0 181100 -596.89987 -596.89987 0.2600871 -0.018252252 0.027841046 0.7706725 -596.89987 0 181200 -596.89988 -596.89988 0.92354335 1.5145306 0.052036799 1.2040627 -596.89988 0 181300 -596.89988 -596.89988 0.014210728 0.014819823 0.022057284 0.0057550765 -596.89988 0 181378 -596.89988 -596.89988 0.0049231587 -0.0048782143 0.0059026602 0.01374503 -596.89988 0 Loop time of 1.33655 on 1 procs for 639 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.84304152 -596.899875198 -596.899875198 Force two-norm initial, final = 7.74603 2.69262e-05 Force max component initial, final = 7.51926 2.33224e-05 Final line search alpha, max atom move = 1 2.33224e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91658 | 0.91658 | 0.91658 | 0.0 | 68.58 Neigh | 0.25609 | 0.25609 | 0.25609 | 0.0 | 19.16 Comm | 0.059611 | 0.059611 | 0.059611 | 0.0 | 4.46 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.1034 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181378 -596.47579 -596.47579 1301.5002 -120.31969 2.9190906 4021.9012 -596.47579 0 181400 -596.51732 -596.51732 36.466746 -51.620866 123.14522 37.875885 -596.51732 0 181500 -596.52222 -596.52222 18.650262 -81.008315 32.255943 104.70316 -596.52222 0 181600 -596.52235 -596.52235 2.3253887 -2.2616424 7.4250925 1.8127159 -596.52235 0 181700 -596.52235 -596.52235 0.5236912 -0.57329086 2.429636 -0.28527156 -596.52235 0 181800 -596.52235 -596.52235 0.12201113 0.051925335 0.15467695 0.1594311 -596.52235 0 181900 -596.52235 -596.52235 -0.15324175 -0.24572122 -0.20040258 -0.013601457 -596.52235 0 182000 -596.52235 -596.52235 -0.070299051 -0.13290449 -0.057331488 -0.020661171 -596.52235 0 182100 -596.52235 -596.52235 -0.036109975 -0.033149403 -0.0111568 -0.064023722 -596.52235 0 182200 -596.52235 -596.52235 0.001828169 0.0013121781 0.0037923134 0.00038001542 -596.52235 0 182300 -596.52235 -596.52235 8.9674556e-07 6.2270496e-07 5.0299557e-07 1.5645361e-06 -596.52235 0 182400 -596.52235 -596.52235 1.9802617e-08 -5.1348712e-09 2.7997282e-08 3.654544e-08 -596.52235 0 182410 -596.52235 -596.52235 2.197947e-09 2.2227406e-08 7.305277e-09 -2.2938842e-08 -596.52235 0 Loop time of 1.57034 on 1 procs for 1032 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.475794129 -596.522353561 -596.522353561 Force two-norm initial, final = 7.02951 6.27598e-11 Force max component initial, final = 6.82858 3.89459e-11 Final line search alpha, max atom move = 1 3.89459e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 75.93 Neigh | 0.18217 | 0.18217 | 0.18217 | 0.0 | 11.60 Comm | 0.058169 | 0.058169 | 0.058169 | 0.0 | 3.70 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1365 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182410 -596.16158 -596.16158 1128.9562 -152.24526 21.072009 3518.0418 -596.16158 0 182500 -596.19711 -596.19711 -56.268323 -60.338609 20.451754 -128.91811 -596.19711 0 182600 -596.19727 -596.19727 0.59359246 -3.8823026 -4.8028971 10.465977 -596.19727 0 182700 -596.19729 -596.19729 -1.1537666 1.7205241 -3.9348638 -1.2469601 -596.19729 0 182800 -596.19729 -596.19729 -0.4027765 -0.42843569 -0.30180709 -0.47808672 -596.19729 0 182900 -596.19729 -596.19729 0.14047758 0.098135474 0.065989421 0.25730785 -596.19729 0 183000 -596.19729 -596.19729 0.061181947 0.070187729 0.039127922 0.074230191 -596.19729 0 183100 -596.19729 -596.19729 0.044472446 0.06413226 0.032629473 0.036655604 -596.19729 0 183200 -596.19729 -596.19729 0.07850742 0.10820712 0.081715823 0.045599318 -596.19729 0 183300 -596.19729 -596.19729 -0.00067505153 -0.00035354022 0.0028463041 -0.0045179185 -596.19729 0 183400 -596.19729 -596.19729 -0.0032505888 -0.0010684708 -0.0049383569 -0.0037449387 -596.19729 0 183500 -596.19729 -596.19729 -0.00038311395 -0.00046912378 -0.00030764423 -0.00037257386 -596.19729 0 183565 -596.19729 -596.19729 6.3890116e-07 1.0268191e-06 4.0888667e-07 4.809977e-07 -596.19729 0 Loop time of 1.73238 on 1 procs for 1155 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.161581966 -596.19728918 -596.19728918 Force two-norm initial, final = 6.15068 3.19241e-09 Force max component initial, final = 5.97639 1.74531e-09 Final line search alpha, max atom move = 1 1.74531e-09 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 75.37 Neigh | 0.20998 | 0.20998 | 0.20998 | 0.0 | 12.12 Comm | 0.066511 | 0.066511 | 0.066511 | 0.0 | 3.84 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.07 Other | | 0.1488 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 224 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183565 -595.89794 -595.89794 929.84879 -194.76568 13.605803 2970.7062 -595.89794 0 183600 -595.92238 -595.92238 -56.636872 -81.297882 -92.716482 4.1037482 -595.92238 0 183700 -595.92375 -595.92375 -23.93312 -32.099896 6.736296 -46.435762 -595.92375 0 183800 -595.9238 -595.9238 -2.8914549 -3.3085668 5.0422946 -10.408092 -595.9238 0 183900 -595.9238 -595.9238 1.3021658 -1.5018272 3.6017683 1.8065564 -595.9238 0 184000 -595.9238 -595.9238 -0.29913655 -0.47082796 -0.43869675 0.012115051 -595.9238 0 184100 -595.9238 -595.9238 0.045274063 0.055772528 -0.038472098 0.11852176 -595.9238 0 184200 -595.9238 -595.9238 0.052637142 0.065430609 0.16350347 -0.071022649 -595.9238 0 184300 -595.9238 -595.9238 0.00044837439 0.0077363898 -0.05431489 0.047923623 -595.9238 0 184303 -595.9238 -595.9238 -0.010048651 0.013344405 -0.097024001 0.053533643 -595.9238 0 Loop time of 1.26853 on 1 procs for 738 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.897935087 -595.923800749 -595.923800749 Force two-norm initial, final = 5.20019 0.000216949 Force max component initial, final = 5.04907 0.000164966 Final line search alpha, max atom move = 1 0.000164966 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91543 | 0.91543 | 0.91543 | 0.0 | 72.16 Neigh | 0.19183 | 0.19183 | 0.19183 | 0.0 | 15.12 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 3.94 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1103 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184303 -595.68254 -595.68254 758.85431 -184.57861 17.230732 2443.9108 -595.68254 0 184400 -595.70004 -595.70004 -5.3166189 -22.141376 1.4084889 4.7830303 -595.70004 0 184500 -595.70023 -595.70023 -1.1273811 -2.7830295 -2.5350334 1.9359195 -595.70023 0 184600 -595.70023 -595.70023 -1.4237892 -1.1936355 -1.7772291 -1.3005032 -595.70023 0 184700 -595.70023 -595.70023 0.010284629 0.0069658651 0.012808212 0.01107981 -595.70023 0 184800 -595.70023 -595.70023 -0.0029410444 -0.0039427182 0.00070355617 -0.0055839712 -595.70023 0 184900 -595.70023 -595.70023 -2.2210403e-05 7.3549581e-06 -5.5075722e-05 -1.8910446e-05 -595.70023 0 185000 -595.70023 -595.70023 -3.5932797e-06 -1.9746604e-06 -4.4906652e-06 -4.3145134e-06 -595.70023 0 185022 -595.70023 -595.70023 -4.7749239e-07 1.1534217e-06 1.7510925e-06 -4.3369914e-06 -595.70023 0 Loop time of 1.17884 on 1 procs for 719 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.682544272 -595.70023411 -595.70023411 Force two-norm initial, final = 4.28047 8.22345e-09 Force max component initial, final = 4.15549 7.37438e-09 Final line search alpha, max atom move = 1 7.37438e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85023 | 0.85023 | 0.85023 | 0.0 | 72.12 Neigh | 0.18197 | 0.18197 | 0.18197 | 0.0 | 15.44 Comm | 0.046621 | 0.046621 | 0.046621 | 0.0 | 3.95 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.09918 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185022 -595.51283 -595.51283 596.2299 -164.23031 20.444303 1932.4757 -595.51283 0 185100 -595.52382 -595.52382 -4.9385706 -11.002274 -12.984031 9.170593 -595.52382 0 185200 -595.52401 -595.52401 -1.9224545 -1.4063252 -3.1021565 -1.2588818 -595.52401 0 185300 -595.52402 -595.52402 2.3192652 5.5284218 7.8450025 -6.4156287 -595.52402 0 185400 -595.52402 -595.52402 0.047755014 0.11119601 0.088762771 -0.056693737 -595.52402 0 185479 -595.52402 -595.52402 -0.021299562 -0.013363372 -0.019634616 -0.030900697 -595.52402 0 Loop time of 0.753255 on 1 procs for 457 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.512829126 -595.524019985 -595.524019985 Force two-norm initial, final = 3.38674 7.37904e-05 Force max component initial, final = 3.28704 5.25607e-05 Final line search alpha, max atom move = 1 5.25607e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52779 | 0.52779 | 0.52779 | 0.0 | 70.07 Neigh | 0.1334 | 0.1334 | 0.1334 | 0.0 | 17.71 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 4.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.0611 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185479 -595.38675 -595.38675 438.96734 -125.7255 16.666646 1425.9609 -595.38675 0 185500 -595.3922 -595.3922 -111.56178 115.84031 -161.58233 -288.94332 -595.3922 0 185600 -595.39294 -595.39294 -11.960799 -12.527589 -26.257901 2.9030922 -595.39294 0 185700 -595.39301 -595.39301 -2.200635 -5.149695 -2.0831263 0.63091618 -595.39301 0 185800 -595.39301 -595.39301 0.80071571 0.29343114 0.96556812 1.1431479 -595.39301 0 185900 -595.39301 -595.39301 0.016082978 0.051111252 -0.027839495 0.024977177 -595.39301 0 186000 -595.39301 -595.39301 -1.9414784e-05 -9.0938664e-05 0.00010970773 -7.701342e-05 -595.39301 0 186001 -595.39301 -595.39301 0.00060513441 4.657386e-05 0.00051574997 0.0012530794 -595.39301 0 Loop time of 0.86832 on 1 procs for 522 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.386750781 -595.393008267 -595.393008267 Force two-norm initial, final = 2.50039 2.3331e-06 Force max component initial, final = 2.42618 2.13205e-06 Final line search alpha, max atom move = 1 2.13205e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61264 | 0.61264 | 0.61264 | 0.0 | 70.56 Neigh | 0.14865 | 0.14865 | 0.14865 | 0.0 | 17.12 Comm | 0.034446 | 0.034446 | 0.034446 | 0.0 | 3.97 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.07192 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186001 -595.30253 -595.30253 286.6461 -98.557527 4.79301 953.70283 -595.30253 0 186100 -595.30531 -595.30531 -5.3861471 19.462693 -65.053116 29.431982 -595.30531 0 186200 -595.30535 -595.30535 0.17597505 -1.2282993 0.17162054 1.5846039 -595.30535 0 186300 -595.30535 -595.30535 -0.080788204 -0.32863707 0.36405618 -0.27778372 -595.30535 0 186400 -595.30535 -595.30535 0.032934913 -0.016802795 0.02841552 0.087192015 -595.30535 0 186500 -595.30535 -595.30535 0.00023035458 0.00045081822 -9.4750967e-05 0.00033499648 -595.30535 0 186600 -595.30535 -595.30535 1.6045934e-05 2.5021939e-05 -2.7114441e-05 5.0230304e-05 -595.30535 0 186664 -595.30535 -595.30535 8.545046e-07 1.3840779e-05 -3.6849178e-06 -7.5923472e-06 -595.30535 0 Loop time of 1.02671 on 1 procs for 663 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.3025305 -595.305346131 -595.305346131 Force two-norm initial, final = 1.67402 2.90879e-08 Force max component initial, final = 1.62302 2.35582e-08 Final line search alpha, max atom move = 1 2.35582e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79613 | 0.79613 | 0.79613 | 0.0 | 77.54 Neigh | 0.098431 | 0.098431 | 0.098431 | 0.0 | 9.59 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.07 Other | | 0.09289 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186664 -595.25883 -595.25883 149.62723 -36.216983 -1.9345223 487.03318 -595.25883 0 186700 -595.25952 -595.25952 -7.5061605 -8.7793172 -8.5511839 -5.1879802 -595.25952 0 186800 -595.25959 -595.25959 -0.29977859 0.60260352 -1.097602 -0.40433732 -595.25959 0 186900 -595.25959 -595.25959 -0.17315441 -0.1914218 -0.30403493 -0.024006492 -595.25959 0 187000 -595.25959 -595.25959 -0.080912436 -0.060284172 -0.074755693 -0.10769744 -595.25959 0 187100 -595.25959 -595.25959 -1.0581714e-05 0.00011479076 7.9198356e-05 -0.00022573425 -595.25959 0 187200 -595.25959 -595.25959 3.3172963e-06 4.671433e-06 2.2874579e-06 2.9929981e-06 -595.25959 0 187300 -595.25959 -595.25959 9.5159804e-09 6.5919583e-09 2.7921947e-09 1.9163788e-08 -595.25959 0 187317 -595.25959 -595.25959 7.8982319e-09 2.9168339e-08 3.1095189e-09 -8.5831625e-09 -595.25959 0 Loop time of 1.09011 on 1 procs for 653 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.258828283 -595.259590956 -595.259590956 Force two-norm initial, final = 0.853384 6.61754e-11 Force max component initial, final = 0.828961 4.96503e-11 Final line search alpha, max atom move = 1 4.96503e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82845 | 0.82845 | 0.82845 | 0.0 | 76.00 Neigh | 0.092624 | 0.092624 | 0.092624 | 0.0 | 8.50 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 3.63 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.07 Other | | 0.1286 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187317 -595.25526 -595.25526 23.178719 11.973801 4.9292206 52.633134 -595.25526 0 187400 -595.25527 -595.25527 -0.55650772 -0.58759062 -0.35559847 -0.72633407 -595.25527 0 187500 -595.25527 -595.25527 0.23488543 0.030099568 0.27282248 0.40173425 -595.25527 0 187600 -595.25527 -595.25527 -0.23688529 -0.21770898 -0.15457315 -0.33837374 -595.25527 0 187700 -595.25527 -595.25527 0.10087338 -0.13637148 0.30069077 0.13830085 -595.25527 0 187764 -595.25527 -595.25527 0.0021149097 0.0074690347 -0.011690107 0.010565801 -595.25527 0 Loop time of 0.647156 on 1 procs for 447 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.255261384 -595.255269713 -595.255269713 Force two-norm initial, final = 0.0942868 3.1364e-05 Force max component initial, final = 0.0895918 1.9899e-05 Final line search alpha, max atom move = 1 1.9899e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53922 | 0.53922 | 0.53922 | 0.0 | 83.32 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.30 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 3.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.07 Other | | 0.0632 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187764 -595.29167 -595.29167 -113.63228 31.171352 3.0687365 -375.13692 -595.29167 0 187800 -595.29212 -595.29212 -2.3378913 -2.4970328 3.2886664 -7.8053074 -595.29212 0 187900 -595.29215 -595.29215 -1.2749263 -2.5499489 -1.3378194 0.062989523 -595.29215 0 188000 -595.29215 -595.29215 0.13761248 0.35885884 0.35472021 -0.30074161 -595.29215 0 188100 -595.29215 -595.29215 0.23920359 0.19104925 -0.013898575 0.54046008 -595.29215 0 188190 -595.29215 -595.29215 -0.029986161 0.0068024663 -0.039517137 -0.057243811 -595.29215 0 Loop time of 0.677913 on 1 procs for 426 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.291671499 -595.292148086 -595.292148086 Force two-norm initial, final = 0.658145 0.00017644 Force max component initial, final = 0.638563 9.7441e-05 Final line search alpha, max atom move = 1 9.7441e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51498 | 0.51498 | 0.51498 | 0.0 | 75.97 Neigh | 0.074901 | 0.074901 | 0.074901 | 0.0 | 11.05 Comm | 0.025712 | 0.025712 | 0.025712 | 0.0 | 3.79 Output | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.16 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.06 Other | | 0.06082 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188190 -595.36837 -595.36837 -247.81248 78.610953 -10.066049 -811.98234 -595.36837 0 188200 -595.37004 -595.37004 -257.7705 -355.29039 -440.07732 22.056197 -595.37004 0 188300 -595.37052 -595.37052 5.5890028 11.344472 2.4406028 2.9819335 -595.37052 0 188400 -595.37055 -595.37055 1.1356579 0.649941 1.4269136 1.3301191 -595.37055 0 188500 -595.37055 -595.37055 2.7757576 3.6706281 4.9183531 -0.26170842 -595.37055 0 188600 -595.37055 -595.37055 -0.00034427808 0.0043235954 -0.0015121572 -0.0038442725 -595.37055 0 188700 -595.37055 -595.37055 -0.00014666434 0.00047179953 8.9886008e-06 -0.00092078117 -595.37055 0 188800 -595.37055 -595.37055 -6.9686284e-05 -0.00071798019 -0.00017878252 0.00068770386 -595.37055 0 188836 -595.37055 -595.37055 -5.7026466e-05 -2.7984161e-05 -6.2575262e-05 -8.0519976e-05 -595.37055 0 Loop time of 1.09673 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.368366834 -595.370550568 -595.370550568 Force two-norm initial, final = 1.4242 1.95547e-07 Force max component initial, final = 1.38208 1.37053e-07 Final line search alpha, max atom move = 1 1.37053e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82155 | 0.82155 | 0.82155 | 0.0 | 74.91 Neigh | 0.12981 | 0.12981 | 0.12981 | 0.0 | 11.84 Comm | 0.042926 | 0.042926 | 0.042926 | 0.0 | 3.91 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.1016 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188836 -595.48654 -595.48654 -383.70646 94.896991 -15.395105 -1230.6213 -595.48654 0 188900 -595.49148 -595.49148 20.667695 -80.608635 -3.4557092 146.06743 -595.49148 0 189000 -595.49166 -595.49166 -24.695678 -16.282384 -22.902185 -34.902465 -595.49166 0 189100 -595.49167 -595.49167 4.1764382 5.7868705 1.2062765 5.5361674 -595.49167 0 189200 -595.49167 -595.49167 -1.1787606 -1.42666 -0.30894401 -1.8006778 -595.49167 0 189300 -595.49167 -595.49167 0.0015601031 0.0028865036 0.019729376 -0.01793557 -595.49167 0 189400 -595.49167 -595.49167 1.0522224e-05 -5.3139142e-05 -3.9513423e-05 0.00012421924 -595.49167 0 189488 -595.49167 -595.49167 6.1031649e-06 6.9741591e-06 4.0433441e-06 7.2919914e-06 -595.49167 0 Loop time of 1.13671 on 1 procs for 652 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.486536693 -595.491665997 -595.491665997 Force two-norm initial, final = 2.1551 3.88738e-08 Force max component initial, final = 2.09437 1.241e-08 Final line search alpha, max atom move = 1 1.241e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84011 | 0.84011 | 0.84011 | 0.0 | 73.91 Neigh | 0.15769 | 0.15769 | 0.15769 | 0.0 | 13.87 Comm | 0.041849 | 0.041849 | 0.041849 | 0.0 | 3.68 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.09623 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189488 -595.64824 -595.64824 -497.18851 143.56835 -9.8143558 -1625.3195 -595.64824 0 189500 -595.65558 -595.65558 55.694684 76.27463 8.4867363 82.322686 -595.65558 0 189600 -595.65737 -595.65737 -4.6227053 -2.5134887 -7.0287272 -4.3259 -595.65737 0 189700 -595.65747 -595.65747 -5.3670648 -4.0629309 -4.7475822 -7.2906814 -595.65747 0 189800 -595.65747 -595.65747 -1.3173123 -2.5248449 1.7976155 -3.2247075 -595.65747 0 189900 -595.65747 -595.65747 -0.52502038 -1.1234135 0.12783778 -0.57948539 -595.65747 0 190000 -595.65747 -595.65747 -0.0027850202 0.006179739 0.053628557 -0.068163356 -595.65747 0 190054 -595.65747 -595.65747 -0.019646927 -0.042142534 0.023962873 -0.040761119 -595.65747 0 Loop time of 0.953264 on 1 procs for 566 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.648238303 -595.657469695 -595.657469695 Force two-norm initial, final = 2.84999 0.000122393 Force max component initial, final = 2.76553 7.16856e-05 Final line search alpha, max atom move = 1 7.16856e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68562 | 0.68562 | 0.68562 | 0.0 | 71.92 Neigh | 0.14569 | 0.14569 | 0.14569 | 0.0 | 15.28 Comm | 0.037599 | 0.037599 | 0.037599 | 0.0 | 3.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.07 Other | | 0.08356 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190054 -595.85547 -595.85547 -639.48322 145.00954 -23.89252 -2039.5667 -595.85547 0 190100 -595.86927 -595.86927 42.489534 136.31434 -34.284281 25.438545 -595.86927 0 190200 -595.87017 -595.87017 4.3350908 -15.312908 1.9528354 26.365345 -595.87017 0 190300 -595.87021 -595.87021 -0.85342381 -2.7442192 1.2616341 -1.0776862 -595.87021 0 190400 -595.87021 -595.87021 -0.10754534 -0.15915394 -0.051965179 -0.11151692 -595.87021 0 190500 -595.87021 -595.87021 -0.12545447 -0.089588197 -0.43374581 0.14697059 -595.87021 0 190600 -595.87021 -595.87021 -0.021427331 0.02298752 -0.029195935 -0.058073579 -595.87021 0 190700 -595.87021 -595.87021 -0.027808234 0.013129495 -0.046152869 -0.050401328 -595.87021 0 190800 -595.87021 -595.87021 0.0001714972 0.004044389 -0.0014796643 -0.0020502331 -595.87021 0 190900 -595.87021 -595.87021 4.1557463e-06 4.6496006e-05 -6.8254173e-05 3.4225406e-05 -595.87021 0 191000 -595.87021 -595.87021 -1.1740772e-08 7.78232e-08 3.622754e-07 -4.7532091e-07 -595.87021 0 191100 -595.87021 -595.87021 -1.8029756e-09 3.9991877e-08 -2.8967242e-08 -1.6433561e-08 -595.87021 0 191107 -595.87021 -595.87021 -6.322967e-09 -1.1621927e-08 1.8116953e-09 -9.1586692e-09 -595.87021 0 Loop time of 1.69786 on 1 procs for 1053 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.855469244 -595.8702136 -595.8702136 Force two-norm initial, final = 3.57116 3.87571e-11 Force max component initial, final = 3.46944 1.97623e-11 Final line search alpha, max atom move = 1 1.97623e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 76.39 Neigh | 0.17637 | 0.17637 | 0.17637 | 0.0 | 10.39 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 3.85 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.07 Other | | 0.1577 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191107 -596.11058 -596.11058 -773.34647 146.54594 -23.091136 -2443.4942 -596.11058 0 191200 -596.13188 -596.13188 0.22130892 10.676034 -45.05812 35.046013 -596.13188 0 191300 -596.13212 -596.13212 -3.9388794 -18.289392 -15.90391 22.376663 -596.13212 0 191400 -596.13213 -596.13213 -2.177524 -0.7474172 -2.9532446 -2.8319102 -596.13213 0 191500 -596.13213 -596.13213 -0.073525437 -0.45182411 0.29373403 -0.062486224 -596.13213 0 191600 -596.13213 -596.13213 0.11610567 0.17802503 0.047659763 0.12263221 -596.13213 0 191700 -596.13213 -596.13213 0.09750537 0.0097138928 0.21011696 0.072685256 -596.13213 0 191800 -596.13213 -596.13213 -0.013905778 0.26043745 -0.40054695 0.098392172 -596.13213 0 191894 -596.13213 -596.13213 0.00322101 0.01288874 0.0013086124 -0.0045343225 -596.13213 0 Loop time of 1.45482 on 1 procs for 787 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.110578899 -596.132126913 -596.132126913 Force two-norm initial, final = 4.27502 2.79084e-05 Force max component initial, final = 4.15513 2.19071e-05 Final line search alpha, max atom move = 1 2.19071e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 71.58 Neigh | 0.23488 | 0.23488 | 0.23488 | 0.0 | 16.15 Comm | 0.062212 | 0.062212 | 0.062212 | 0.0 | 4.28 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1154 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191894 -596.41584 -596.41584 -903.54736 134.7434 -20.587 -2824.7985 -596.41584 0 191900 -596.43553 -596.43553 -4.4823869 60.509765 -103.03418 29.077253 -596.43553 0 192000 -596.44503 -596.44503 -26.160566 -42.533413 -13.574567 -22.373719 -596.44503 0 192100 -596.44527 -596.44527 -6.6604461 -12.047074 -7.5348413 -0.39942264 -596.44527 0 192200 -596.44529 -596.44529 -3.8097493 -9.5565311 5.5876983 -7.4604152 -596.44529 0 192300 -596.44529 -596.44529 0.37917592 0.21366754 0.053263194 0.87059702 -596.44529 0 192400 -596.4453 -596.4453 0.64107797 0.94704046 2.4629952 -1.4868017 -596.4453 0 192500 -596.4453 -596.4453 0.62186662 0.37437594 1.0519807 0.43924321 -596.4453 0 192600 -596.4453 -596.4453 0.0081038678 0.0077248048 0.0089783526 0.0076084461 -596.4453 0 192700 -596.4453 -596.4453 2.5293682e-07 -0.0002253013 0.00023972128 -1.3661166e-05 -596.4453 0 192800 -596.4453 -596.4453 -9.8423135e-07 -1.1239713e-06 -8.23944e-07 -1.0047787e-06 -596.4453 0 192874 -596.4453 -596.4453 -9.8060077e-09 2.792972e-08 -1.5318034e-08 -4.2029709e-08 -596.4453 0 Loop time of 1.77929 on 1 procs for 980 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.415844059 -596.445295508 -596.445295508 Force two-norm initial, final = 4.93957 9.93976e-11 Force max component initial, final = 4.80154 7.14418e-11 Final line search alpha, max atom move = 1 7.14418e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2687 | 1.2687 | 1.2687 | 0.0 | 71.30 Neigh | 0.27507 | 0.27507 | 0.27507 | 0.0 | 15.46 Comm | 0.073692 | 0.073692 | 0.073692 | 0.0 | 4.14 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.06 Other | | 0.1606 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 265 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192874 -596.77221 -596.77221 -1026.0682 104.93945 -6.7412495 -3176.4029 -596.77221 0 192900 -596.80702 -596.80702 37.826625 34.90556 -35.07227 113.64658 -596.80702 0 193000 -596.81029 -596.81029 96.238946 20.613894 93.685427 174.41752 -596.81029 0 193100 -596.81049 -596.81049 -3.5737239 4.4637978 6.4453455 -21.630315 -596.81049 0 193200 -596.8105 -596.8105 -0.8842204 -1.1211211 -1.1632159 -0.36832423 -596.8105 0 193300 -596.8105 -596.8105 -0.099307058 0.047278306 -0.0097365196 -0.33546296 -596.8105 0 193388 -596.8105 -596.8105 -3.8029759e-05 -0.0008543174 0.00094957912 -0.00020935099 -596.8105 0 Loop time of 1.21892 on 1 procs for 514 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.772211537 -596.810495691 -596.810495691 Force two-norm initial, final = 5.5521 8.10209e-06 Force max component initial, final = 5.39663 1.71142e-06 Final line search alpha, max atom move = 1 1.71142e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78145 | 0.78145 | 0.78145 | 0.0 | 64.11 Neigh | 0.29336 | 0.29336 | 0.29336 | 0.0 | 24.07 Comm | 0.039784 | 0.039784 | 0.039784 | 0.0 | 3.26 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.04 Other | | 0.1037 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 225 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193388 -597.1787 -597.1787 -1143.0741 43.951357 5.5834863 -3478.757 -597.1787 0 193400 -597.21607 -597.21607 -265.43377 -385.30815 -175.48204 -235.51112 -597.21607 0 193500 -597.22516 -597.22516 82.51203 157.13829 54.104124 36.293675 -597.22516 0 193600 -597.22552 -597.22552 5.4415565 -10.181438 15.012854 11.493254 -597.22552 0 193700 -597.22553 -597.22553 0.81583662 0.85637377 0.67616407 0.91497202 -597.22553 0 193800 -597.22554 -597.22554 0.10207596 -0.66639708 0.070899577 0.90172538 -597.22554 0 193900 -597.22554 -597.22554 -0.048626339 -0.066928057 -0.030093489 -0.048857472 -597.22554 0 194000 -597.22554 -597.22554 -0.076299858 -0.023219046 -0.17007142 -0.035609112 -597.22554 0 194001 -597.22554 -597.22554 0.011692683 0.011401413 0.0084507883 0.015225847 -597.22554 0 Loop time of 1.34596 on 1 procs for 613 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.178695951 -597.225535685 -597.225535685 Force two-norm initial, final = 6.07917 9.06044e-05 Force max component initial, final = 5.90715 2.58553e-05 Final line search alpha, max atom move = 1 2.58553e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84388 | 0.84388 | 0.84388 | 0.0 | 62.70 Neigh | 0.30586 | 0.30586 | 0.30586 | 0.0 | 22.72 Comm | 0.062837 | 0.062837 | 0.062837 | 0.0 | 4.67 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.05 Other | | 0.1326 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 204 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194001 -597.62714 -597.62714 -1238.9214 -48.062545 28.246887 -3696.9486 -597.62714 0 194100 -597.68081 -597.68081 7.356172 -9.3380396 13.796405 17.610151 -597.68081 0 194200 -597.68124 -597.68124 9.9353791 24.663607 27.592706 -22.450176 -597.68124 0 194300 -597.68126 -597.68126 1.292545 1.1511355 -10.521944 13.248444 -597.68126 0 194400 -597.68126 -597.68126 -1.1869313 -3.0932363 0.18936209 -0.65691981 -597.68126 0 194500 -597.68126 -597.68126 0.019761371 0.076378831 0.1513141 -0.16840882 -597.68126 0 194600 -597.68126 -597.68126 0.0088768563 -0.088486419 0.11556526 -0.00044826714 -597.68126 0 194700 -597.68126 -597.68126 0.00013893315 0.00011262669 0.00010232481 0.00020184796 -597.68126 0 194800 -597.68126 -597.68126 -4.7440794e-06 1.6138752e-06 -1.0746679e-05 -5.0994347e-06 -597.68126 0 194892 -597.68126 -597.68126 3.2619203e-08 -4.1735192e-09 2.9558713e-09 9.9075258e-08 -597.68126 0 Loop time of 1.87125 on 1 procs for 891 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.627141698 -597.681264207 -597.681264207 Force two-norm initial, final = 6.46148 1.71128e-10 Force max component initial, final = 6.27403 1.68148e-10 Final line search alpha, max atom move = 1 1.68148e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3356 | 1.3356 | 1.3356 | 0.0 | 71.37 Neigh | 0.3127 | 0.3127 | 0.3127 | 0.0 | 16.71 Comm | 0.07789 | 0.07789 | 0.07789 | 0.0 | 4.16 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.05 Other | | 0.144 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 242 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194892 -598.10164 -598.10164 -1267.8419 -178.56766 104.63618 -3729.5941 -598.10164 0 194900 -598.14024 -598.14024 37.348165 -560.65852 -984.12454 1656.8276 -598.14024 0 195000 -598.1579 -598.1579 25.964163 -42.191951 -34.746871 154.83131 -598.1579 0 195100 -598.15816 -598.15816 -3.8759767 -10.247223 -8.3457014 6.9649939 -598.15816 0 195200 -598.15816 -598.15816 -4.3079681 -1.4502197 -7.7498761 -3.7238085 -598.15816 0 195300 -598.15817 -598.15817 0.52132155 1.066733 0.92333082 -0.42609917 -598.15817 0 195400 -598.15817 -598.15817 0.11176441 -0.48695962 -0.080193886 0.90244675 -598.15817 0 195500 -598.15817 -598.15817 -0.16115985 0.089439441 -0.34544234 -0.22747665 -598.15817 0 195600 -598.15817 -598.15817 0.0077382676 0.0077944069 0.012772565 0.0026478308 -598.15817 0 195700 -598.15817 -598.15817 0.0074720589 0.0076683169 0.0074799565 0.0072679032 -598.15817 0 195800 -598.15817 -598.15817 0.00084185639 0.0012839357 0.0013821282 -0.00014049472 -598.15817 0 195811 -598.15817 -598.15817 -1.6542827e-05 3.0389017e-05 3.7148133e-05 -0.00011716563 -598.15817 0 Loop time of 1.99292 on 1 procs for 919 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.101641884 -598.158168245 -598.158168245 Force two-norm initial, final = 6.53155 3.07717e-07 Force max component initial, final = 6.32555 1.98733e-07 Final line search alpha, max atom move = 1 1.98733e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 70.15 Neigh | 0.35194 | 0.35194 | 0.35194 | 0.0 | 17.66 Comm | 0.072959 | 0.072959 | 0.072959 | 0.0 | 3.66 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.1687 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 Neighbor list builds = 268 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195811 -598.56963 -598.56963 -1234.4444 -338.01001 187.32651 -3552.6497 -598.56963 0 195900 -598.62061 -598.62061 -136.30404 -74.004525 -68.725452 -266.18215 -598.62061 0 196000 -598.62131 -598.62131 -12.990372 19.713629 -21.404484 -37.280261 -598.62131 0 196100 -598.62135 -598.62135 0.77380562 3.6807312 -1.9579206 0.59860623 -598.62135 0 196200 -598.62136 -598.62136 -1.0606401 -2.5006862 -0.15206402 -0.52917018 -598.62136 0 196300 -598.62136 -598.62136 -0.26972775 1.0178072 -0.96681231 -0.86017808 -598.62136 0 196400 -598.62136 -598.62136 0.53792188 0.77572181 0.059757428 0.77828641 -598.62136 0 196500 -598.62136 -598.62136 -0.41753497 -1.575577 0.49395742 -0.17098538 -598.62136 0 196600 -598.62136 -598.62136 0.0058235987 0.0075233404 0.0031561887 0.006791267 -598.62136 0 196700 -598.62136 -598.62136 3.8231875e-05 -5.4127082e-05 -0.00012101845 0.00028984116 -598.62136 0 196800 -598.62136 -598.62136 1.4809054e-06 7.1241306e-06 5.7030152e-06 -8.3844296e-06 -598.62136 0 196900 -598.62136 -598.62136 1.3859936e-08 -1.4155835e-07 1.373405e-07 4.5797661e-08 -598.62136 0 196919 -598.62136 -598.62136 -1.5168059e-07 -9.6554575e-08 -1.5546083e-07 -2.0302637e-07 -598.62136 0 Loop time of 2.14276 on 1 procs for 1108 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.569629064 -598.62136148 -598.62136148 Force two-norm initial, final = 6.2484 4.68145e-10 Force max component initial, final = 6.02183 3.4417e-10 Final line search alpha, max atom move = 1 3.4417e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 68.09 Neigh | 0.4241 | 0.4241 | 0.4241 | 0.0 | 19.79 Comm | 0.098354 | 0.098354 | 0.098354 | 0.0 | 4.59 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.07 Other | | 0.1595 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 297 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196919 -598.98272 -598.98272 -1070.9337 -518.05493 323.41199 -3018.1581 -598.98272 0 197000 -599.01965 -599.01965 10.419064 13.085213 28.95442 -10.782441 -599.01965 0 197100 -599.02018 -599.02018 2.4695524 11.685875 -6.8865608 2.6093427 -599.02018 0 197200 -599.02021 -599.02021 -1.5162025 9.9009694 -14.754113 0.30453624 -599.02021 0 197300 -599.02022 -599.02022 0.82501357 1.6310295 0.99734706 -0.15333588 -599.02022 0 197400 -599.02022 -599.02022 -0.10036951 -0.54211353 -0.52812454 0.76912953 -599.02022 0 197500 -599.02022 -599.02022 -0.069310877 -0.13426568 -0.048298223 -0.025368729 -599.02022 0 197600 -599.02022 -599.02022 0.00044394679 0.00010551057 0.00040594893 0.00082038086 -599.02022 0 197700 -599.02022 -599.02022 5.5175255e-09 -2.9133147e-08 -5.2032912e-08 9.7718636e-08 -599.02022 0 197742 -599.02022 -599.02022 2.9642142e-08 2.3140365e-08 2.6512158e-08 3.9273902e-08 -599.02022 0 Loop time of 1.37747 on 1 procs for 823 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.982715105 -599.020215802 -599.020215802 Force two-norm initial, final = 5.38257 1.39114e-10 Force max component initial, final = 5.11301 6.65403e-11 Final line search alpha, max atom move = 1 6.65403e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97454 | 0.97454 | 0.97454 | 0.0 | 70.75 Neigh | 0.23031 | 0.23031 | 0.23031 | 0.0 | 16.72 Comm | 0.055035 | 0.055035 | 0.055035 | 0.0 | 4.00 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1165 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 238 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197742 -599.27964 -599.27964 -771.76688 -695.76073 500.09071 -2119.6306 -599.27964 0 197800 -599.29741 -599.29741 -262.72061 -280.98197 -94.170493 -413.00936 -599.29741 0 197900 -599.29793 -599.29793 -27.852765 -32.685665 0.80780166 -51.680432 -599.29793 0 198000 -599.29796 -599.29796 1.832105 -1.5964763 2.4544403 4.6383509 -599.29796 0 198100 -599.29797 -599.29797 0.0061992978 -1.0185036 1.2963802 -0.25927863 -599.29797 0 198190 -599.29797 -599.29797 0.0092294408 -0.013612009 0.088983357 -0.047683026 -599.29797 0 Loop time of 0.888533 on 1 procs for 448 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.27964202 -599.297966189 -599.297966189 Force two-norm initial, final = 3.98391 0.000223872 Force max component initial, final = 3.58922 0.000150607 Final line search alpha, max atom move = 1 0.000150607 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53754 | 0.53754 | 0.53754 | 0.0 | 60.50 Neigh | 0.24695 | 0.24695 | 0.24695 | 0.0 | 27.79 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 4.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.06532 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 255 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198190 -599.41442 -599.41442 -352.96519 -826.41089 696.45204 -928.93673 -599.41442 0 198200 -599.41702 -599.41702 301.85129 162.65594 237.75198 505.14596 -599.41702 0 198300 -599.41798 -599.41798 -5.6950029 -6.3281313 -4.0907223 -6.6661552 -599.41798 0 198400 -599.41799 -599.41799 -0.93304176 -3.4007157 0.11197962 0.48961081 -599.41799 0 198500 -599.41799 -599.41799 0.2389969 0.31954092 0.37488573 0.022564052 -599.41799 0 198600 -599.41799 -599.41799 0.002685204 0.0036114381 0.006398007 -0.0019538331 -599.41799 0 198700 -599.41799 -599.41799 0.0012840992 0.0013811498 0.0025688893 -9.7741613e-05 -599.41799 0 198800 -599.41799 -599.41799 0.00035484739 0.0010005428 -0.00030736597 0.00037136535 -599.41799 0 198900 -599.41799 -599.41799 1.1544211e-07 -8.1569548e-07 -2.2771058e-06 3.4391276e-06 -599.41799 0 198923 -599.41799 -599.41799 1.0026197e-05 5.6289824e-06 7.1803035e-06 1.7269306e-05 -599.41799 0 Loop time of 1.18644 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.414416316 -599.417988594 -599.417988594 Force two-norm initial, final = 2.44755 3.31081e-08 Force max component initial, final = 1.5725 2.92343e-08 Final line search alpha, max atom move = 1 2.92343e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92391 | 0.92391 | 0.92391 | 0.0 | 77.87 Neigh | 0.10414 | 0.10414 | 0.10414 | 0.0 | 8.78 Comm | 0.044405 | 0.044405 | 0.044405 | 0.0 | 3.74 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.07 Other | | 0.113 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52079 ave 52079 max 52079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52079 Ave neighs/atom = 448.957 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198923 -599.38239 -599.38239 99.718479 -842.7761 838.12545 303.80609 -599.38239 0 199000 -599.38305 -599.38305 -2.0316203 -2.1614681 -1.7270393 -2.2063535 -599.38305 0 199100 -599.38306 -599.38306 -0.24745618 0.090670372 -0.55333957 -0.27969934 -599.38306 0 199200 -599.38306 -599.38306 -0.021680281 0.13247681 -0.014979294 -0.18253836 -599.38306 0 199300 -599.38306 -599.38306 -0.026473654 -0.088024338 -0.041025076 0.049628452 -599.38306 0 199400 -599.38306 -599.38306 -0.0090113356 -0.002145548 -0.010327749 -0.01456071 -599.38306 0 199485 -599.38306 -599.38306 0.0007902477 0.00034446605 0.00047839437 0.0015478827 -599.38306 0 Loop time of 0.989276 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.382385703 -599.383055966 -599.383055966 Force two-norm initial, final = 2.08087 3.17809e-06 Force max component initial, final = 1.42646 2.61985e-06 Final line search alpha, max atom move = 1 2.61985e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75841 | 0.75841 | 0.75841 | 0.0 | 76.66 Neigh | 0.095884 | 0.095884 | 0.095884 | 0.0 | 9.69 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 3.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.07 Other | | 0.09685 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199485 -599.1959 -599.1959 562.89331 118.81621 60.27833 1509.5854 -599.1959 0 199500 -599.20249 -599.20249 -349.38697 -275.53728 -753.6672 -18.956436 -599.20249 0 199600 -599.20388 -599.20388 6.9642451 11.454472 2.6441711 6.7940925 -599.20388 0 199700 -599.20394 -599.20394 -2.0476005 -0.59838828 2.4993192 -8.0437326 -599.20394 0 199800 -599.20394 -599.20394 -0.67333669 -1.4427017 -0.3211129 -0.25619543 -599.20394 0 199900 -599.20394 -599.20394 -0.42671084 -0.81684529 -0.21982444 -0.24346279 -599.20394 0 200000 -599.20394 -599.20394 0.005692528 0.011754845 -0.053990198 0.059312937 -599.20394 0 200100 -599.20394 -599.20394 0.05696657 0.031183516 0.10169904 0.038017157 -599.20394 0 200200 -599.20394 -599.20394 -0.00014078188 0.0038431665 0.0058721687 -0.010137681 -599.20394 0 200300 -599.20394 -599.20394 -2.3639606e-06 1.5990288e-06 7.2120771e-07 -9.4121183e-06 -599.20394 0 200400 -599.20394 -599.20394 2.7578012e-08 9.4785861e-09 2.7096504e-08 4.6158946e-08 -599.20394 0 200428 -599.20394 -599.20394 1.8347659e-08 -3.9032651e-08 6.6512962e-08 2.7562667e-08 -599.20394 0 Loop time of 1.62229 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.195902792 -599.203938133 -599.203938133 Force two-norm initial, final = 2.65158 1.52093e-10 Force max component initial, final = 2.55517 1.12608e-10 Final line search alpha, max atom move = 1 1.12608e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 76.41 Neigh | 0.16452 | 0.16452 | 0.16452 | 0.0 | 10.14 Comm | 0.060969 | 0.060969 | 0.060969 | 0.0 | 3.76 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.06 Other | | 0.156 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200428 -599.01365 -599.01365 538.72404 -726.046 801.20217 1541.016 -599.01365 0 200500 -599.02217 -599.02217 13.649963 27.364191 -19.617617 33.203317 -599.02217 0 200600 -599.02238 -599.02238 7.9027893 6.7646029 12.302747 4.6410175 -599.02238 0 200700 -599.02239 -599.02239 -0.65920972 0.65586378 -2.1869142 -0.44657872 -599.02239 0 200800 -599.02239 -599.02239 0.92729526 1.2220304 0.76252926 0.79732613 -599.02239 0 200900 -599.02239 -599.02239 -0.23207731 -0.2648828 -0.042325732 -0.38902341 -599.02239 0 201000 -599.02239 -599.02239 -0.083985167 -0.10812485 -0.062112608 -0.081718043 -599.02239 0 201100 -599.02239 -599.02239 -0.068629927 -0.053945807 -0.067265674 -0.084678298 -599.02239 0 201200 -599.02239 -599.02239 0.00410024 -0.040367652 0.0028941635 0.049774208 -599.02239 0 201300 -599.02239 -599.02239 -0.00050070221 0.0018313399 -0.00043125805 -0.0029021885 -599.02239 0 201338 -599.02239 -599.02239 5.6465415e-06 -0.00050095121 0.00014525327 0.00037263756 -599.02239 0 Loop time of 1.67016 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.013645678 -599.022386566 -599.022386566 Force two-norm initial, final = 3.26193 1.11825e-06 Force max component initial, final = 2.60888 8.48448e-07 Final line search alpha, max atom move = 1 8.48448e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 75.45 Neigh | 0.18077 | 0.18077 | 0.18077 | 0.0 | 10.82 Comm | 0.064094 | 0.064094 | 0.064094 | 0.0 | 3.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.06 Other | | 0.1638 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201338 -598.7787 -598.7787 724.06219 -622.91643 772.95622 2022.1468 -598.7787 0 201400 -598.79229 -598.79229 -57.840709 -35.942487 -16.143043 -121.4366 -598.79229 0 201500 -598.79262 -598.79262 0.99148974 -2.431863 -3.1854064 8.5917385 -598.79262 0 201600 -598.7927 -598.7927 4.8627483 2.6163695 5.0563203 6.9155551 -598.7927 0 201700 -598.7927 -598.7927 0.067323092 0.074077066 0.078341339 0.049550871 -598.7927 0 201800 -598.7927 -598.7927 0.062059593 -0.094922375 0.1016448 0.17945635 -598.7927 0 201900 -598.7927 -598.7927 0.12859278 0.1450575 0.10691944 0.13380141 -598.7927 0 202000 -598.7927 -598.7927 -0.047898226 -0.044041175 -0.054690864 -0.044962638 -598.7927 0 202100 -598.7927 -598.7927 -0.066324018 -0.30147538 -0.03468662 0.13718995 -598.7927 0 202196 -598.7927 -598.7927 0.021233318 -0.070371397 0.016465584 0.11760577 -598.7927 0 Loop time of 1.48747 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.778702217 -598.792699333 -598.792699333 Force two-norm initial, final = 3.91688 0.000240598 Force max component initial, final = 3.42409 0.000199129 Final line search alpha, max atom move = 1 0.000199129 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 76.52 Neigh | 0.14685 | 0.14685 | 0.14685 | 0.0 | 9.87 Comm | 0.056338 | 0.056338 | 0.056338 | 0.0 | 3.79 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1449 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 137 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202196 -598.54199 -598.54199 741.55981 -536.59098 685.98347 2075.2869 -598.54199 0 202200 -598.54516 -598.54516 -1586.4224 -2479.8035 -2464.2559 184.79224 -598.54516 0 202300 -598.55666 -598.55666 73.155703 -8.9496433 107.36287 121.05388 -598.55666 0 202400 -598.55672 -598.55672 2.3197968 -0.32995394 3.2744103 4.0149339 -598.55672 0 202500 -598.55672 -598.55672 -0.63643403 -0.61624511 -1.0763739 -0.2166831 -598.55672 0 202600 -598.55672 -598.55672 0.37175992 0.05588657 1.267179 -0.20778579 -598.55672 0 202700 -598.55672 -598.55672 -0.041390078 0.15859602 -0.089254326 -0.19351193 -598.55672 0 202800 -598.55672 -598.55672 -0.062896032 -0.3654722 0.68707113 -0.51028703 -598.55672 0 202900 -598.55672 -598.55672 -0.041967196 0.52970549 0.19230784 -0.84791492 -598.55672 0 203000 -598.55672 -598.55672 -0.013935176 -0.026315676 -0.0070994997 -0.0083903522 -598.55672 0 203100 -598.55672 -598.55672 -0.0050655955 0.0054464495 -0.012191574 -0.0084516615 -598.55672 0 203200 -598.55672 -598.55672 -0.00025976347 -0.00065442569 -2.1557788e-05 -0.00010330694 -598.55672 0 203300 -598.55672 -598.55672 -6.7915052e-06 -7.3423828e-06 -7.0798339e-06 -5.9522989e-06 -598.55672 0 203347 -598.55672 -598.55672 5.2971738e-09 3.0241458e-08 -1.4217368e-08 -1.3256838e-10 -598.55672 0 Loop time of 1.96619 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.541987159 -598.556723371 -598.556723371 Force two-norm initial, final = 3.92081 1.25471e-10 Force max component initial, final = 3.51501 5.12425e-11 Final line search alpha, max atom move = 1 5.12425e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5166 | 1.5166 | 1.5166 | 0.0 | 77.13 Neigh | 0.17995 | 0.17995 | 0.17995 | 0.0 | 9.15 Comm | 0.074839 | 0.074839 | 0.074839 | 0.0 | 3.81 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.07 Other | | 0.1932 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203347 -598.32957 -598.32957 676.53609 -439.72356 567.64871 1901.6831 -598.32957 0 203400 -598.34134 -598.34134 52.711706 44.879147 47.515582 65.740389 -598.34134 0 203500 -598.34174 -598.34174 4.4107213 1.1758045 6.3392374 5.7171219 -598.34174 0 203600 -598.34176 -598.34176 -1.6125593 -1.5437948 1.3537576 -4.6476408 -598.34176 0 203700 -598.34176 -598.34176 0.97132863 0.42436649 -4.9723354 7.4619548 -598.34176 0 203800 -598.34176 -598.34176 0.072219927 -0.40703831 0.3723038 0.25139429 -598.34176 0 203900 -598.34176 -598.34176 -7.6955739e-05 -0.0010830166 0.00064118434 0.00021096505 -598.34176 0 204000 -598.34176 -598.34176 -9.2946335e-06 -8.6431233e-05 -2.8020731e-05 8.6568063e-05 -598.34176 0 204100 -598.34176 -598.34176 -1.0768648e-08 -1.2668857e-08 1.3591914e-09 -2.0996277e-08 -598.34176 0 204157 -598.34176 -598.34176 3.4137312e-09 3.521522e-09 5.5579839e-09 1.1616877e-09 -598.34176 0 Loop time of 1.47309 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.329573938 -598.341764733 -598.341764733 Force two-norm initial, final = 3.54346 2.60109e-11 Force max component initial, final = 3.22186 9.41831e-12 Final line search alpha, max atom move = 1 9.41831e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 73.19 Neigh | 0.19854 | 0.19854 | 0.19854 | 0.0 | 13.48 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 3.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1375 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204157 -598.1552 -598.1552 569.32625 -330.11366 447.86563 1590.2268 -598.1552 0 204200 -598.16302 -598.16302 -41.145772 -34.570454 78.351905 -167.21877 -598.16302 0 204300 -598.16363 -598.16363 -8.037172 12.145274 -34.554962 -1.701828 -598.16363 0 204400 -598.16364 -598.16364 -0.35953841 -0.097546617 0.25089247 -1.2319611 -598.16364 0 204500 -598.16364 -598.16364 -0.09686612 0.47213454 -0.68314599 -0.079586905 -598.16364 0 204600 -598.16364 -598.16364 0.0025392391 -0.0010625033 0.0021963769 0.0064838436 -598.16364 0 204700 -598.16364 -598.16364 0.0056841324 0.0090598724 0.01374827 -0.0057557452 -598.16364 0 204800 -598.16364 -598.16364 0.0041235476 0.0042890809 0.0056518657 0.0024296962 -598.16364 0 204900 -598.16364 -598.16364 0.00011044901 0.0008407463 0.00060454321 -0.0011139425 -598.16364 0 205000 -598.16364 -598.16364 1.6052655e-07 6.9121192e-08 1.6654264e-07 2.4591582e-07 -598.16364 0 205061 -598.16364 -598.16364 2.9258185e-07 2.9730737e-07 5.244105e-07 5.6027687e-08 -598.16364 0 Loop time of 1.75475 on 1 procs for 904 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.155201664 -598.163641857 -598.163641857 Force two-norm initial, final = 2.93677 1.02794e-09 Force max component initial, final = 2.69488 8.88855e-10 Final line search alpha, max atom move = 1 8.88855e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 75.26 Neigh | 0.19109 | 0.19109 | 0.19109 | 0.0 | 10.89 Comm | 0.075158 | 0.075158 | 0.075158 | 0.0 | 4.28 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.1665 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 173 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205061 -598.02669 -598.02669 424.21658 -228.11016 321.94061 1178.8193 -598.02669 0 205100 -598.03105 -598.03105 -43.915669 36.312549 -21.441059 -146.6185 -598.03105 0 205200 -598.03136 -598.03136 -8.8815535 -20.181326 4.0974542 -10.560789 -598.03136 0 205300 -598.03137 -598.03137 0.67807734 1.5358202 0.72927908 -0.23086724 -598.03137 0 205400 -598.03137 -598.03137 -0.46095056 -0.72551638 -0.45326644 -0.20406887 -598.03137 0 205500 -598.03137 -598.03137 0.040690004 0.0097692871 0.025708476 0.086592249 -598.03137 0 205558 -598.03137 -598.03137 -0.008857406 -0.0029619119 -0.0073488817 -0.016261424 -598.03137 0 Loop time of 0.892332 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.026686542 -598.031374503 -598.031374503 Force two-norm initial, final = 2.16752 4.71802e-05 Force max component initial, final = 1.99812 2.7563e-05 Final line search alpha, max atom move = 1 2.7563e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65301 | 0.65301 | 0.65301 | 0.0 | 73.18 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 13.60 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 3.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.08255 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205558 -597.94709 -597.94709 246.47354 -150.93273 174.6471 715.70626 -597.94709 0 205600 -597.94877 -597.94877 -2.92205 -20.279657 20.481953 -8.968446 -597.94877 0 205700 -597.94889 -597.94889 -1.6894418 -0.90318543 -7.1754618 3.0103219 -597.94889 0 205800 -597.94889 -597.94889 0.018322225 -1.3364074 0.11548046 1.2758936 -597.94889 0 205900 -597.94889 -597.94889 -0.39012788 -0.48455219 -0.15110282 -0.53472863 -597.94889 0 206000 -597.94889 -597.94889 -0.018690029 -0.21574899 0.060016924 0.099661978 -597.94889 0 206100 -597.94889 -597.94889 0.00020584683 0.026534142 -0.013720849 -0.012195752 -597.94889 0 206139 -597.94889 -597.94889 -0.00013199774 0.00070730882 -0.00039414401 -0.00070915802 -597.94889 0 Loop time of 1.09897 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.947087575 -597.948893553 -597.948893553 Force two-norm initial, final = 1.31286 3.36849e-06 Force max component initial, final = 1.21334 1.20223e-06 Final line search alpha, max atom move = 1 1.20223e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78293 | 0.78293 | 0.78293 | 0.0 | 71.24 Neigh | 0.17171 | 0.17171 | 0.17171 | 0.0 | 15.62 Comm | 0.043277 | 0.043277 | 0.043277 | 0.0 | 3.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Other | | 0.1002 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206139 -597.91799 -597.91799 87.621356 -54.018948 56.949192 259.93382 -597.91799 0 206200 -597.91823 -597.91823 1.429485 5.684839 -2.3388733 0.94248928 -597.91823 0 206300 -597.91824 -597.91824 -0.59018889 0.36975776 1.2588173 -3.3991417 -597.91824 0 206400 -597.91824 -597.91824 -0.010461422 -0.056606257 0.06859864 -0.04337665 -597.91824 0 206500 -597.91824 -597.91824 -0.031526455 0.025259997 -0.12883188 0.0089925178 -597.91824 0 206600 -597.91824 -597.91824 0.010706467 -0.02807759 0.047137786 0.013059204 -597.91824 0 206700 -597.91824 -597.91824 0.0051462541 0.00028018154 0.010421621 0.0047369595 -597.91824 0 206800 -597.91824 -597.91824 0.00056203448 -0.0037637592 0.0027522267 0.0026976359 -597.91824 0 206811 -597.91824 -597.91824 -0.002698204 -0.0051404703 8.5802427e-05 -0.0030399442 -597.91824 0 Loop time of 1.10376 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.917988351 -597.9182394 -597.9182394 Force two-norm initial, final = 0.47502 1.55613e-05 Force max component initial, final = 0.440713 8.71596e-06 Final line search alpha, max atom move = 1 8.71596e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87137 | 0.87137 | 0.87137 | 0.0 | 78.95 Neigh | 0.083197 | 0.083197 | 0.083197 | 0.0 | 7.54 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 3.66 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.07 Other | | 0.1079 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206811 -597.93945 -597.93945 -57.822518 30.546059 -27.357763 -176.65585 -597.93945 0 206900 -597.93956 -597.93956 -0.41863695 -0.36244532 -0.5592555 -0.33421003 -597.93956 0 207000 -597.93956 -597.93956 -0.12380788 -1.1362276 0.066615661 0.69818829 -597.93956 0 207100 -597.93956 -597.93956 0.30202689 0.38485213 0.092962072 0.42826647 -597.93956 0 207110 -597.93956 -597.93956 -0.027156495 -0.028462318 -0.033860708 -0.01914646 -597.93956 0 Loop time of 0.577521 on 1 procs for 299 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.939447957 -597.939558271 -597.939558271 Force two-norm initial, final = 0.316751 9.53321e-05 Force max component initial, final = 0.299528 5.74108e-05 Final line search alpha, max atom move = 1 5.74108e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41065 | 0.41065 | 0.41065 | 0.0 | 71.11 Neigh | 0.090317 | 0.090317 | 0.090317 | 0.0 | 15.64 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 3.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.0531 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207110 -598.0117 -598.0117 -221.43396 118.39479 -161.65283 -621.04385 -598.0117 0 207200 -598.01305 -598.01305 0.7780843 5.9676237 -4.6662764 1.0329055 -598.01305 0 207300 -598.01307 -598.01307 0.47688482 0.67667154 0.13085547 0.62312746 -598.01307 0 207400 -598.01307 -598.01307 0.01074106 0.05862785 -0.38997239 0.36356772 -598.01307 0 207500 -598.01307 -598.01307 0.13499534 0.16392066 0.11202311 0.12904225 -598.01307 0 207600 -598.01307 -598.01307 0.060617851 -0.045451596 0.073466725 0.15383842 -598.01307 0 207650 -598.01307 -598.01307 0.0053987696 0.0085606904 -0.022241027 0.029876645 -598.01307 0 Loop time of 0.959064 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.011700543 -598.013068026 -598.013068026 Force two-norm initial, final = 1.13753 0.000175163 Force max component initial, final = 1.05298 5.06564e-05 Final line search alpha, max atom move = 1 5.06564e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70291 | 0.70291 | 0.70291 | 0.0 | 73.29 Neigh | 0.13031 | 0.13031 | 0.13031 | 0.0 | 13.59 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 3.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.08784 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207650 -598.13325 -598.13325 -355.26655 226.16996 -269.23064 -1022.739 -598.13325 0 207700 -598.13694 -598.13694 22.075613 1.6865141 63.905127 0.63519718 -598.13694 0 207800 -598.13707 -598.13707 0.53038175 3.7043931 -0.79693067 -1.3163171 -598.13707 0 207900 -598.13708 -598.13708 -0.0092524497 0.13238258 -0.0019057841 -0.15823414 -598.13708 0 208000 -598.13708 -598.13708 0.19556288 0.0022210549 0.36905658 0.21541101 -598.13708 0 208100 -598.13708 -598.13708 -0.079934949 -0.09973498 -0.06539097 -0.074678897 -598.13708 0 208200 -598.13708 -598.13708 0.037932425 0.058553383 0.048687882 0.0065560103 -598.13708 0 208300 -598.13708 -598.13708 -0.055916021 -0.051203587 -0.039553643 -0.076990833 -598.13708 0 208400 -598.13708 -598.13708 0.00028941077 -0.00060494844 0.0010989182 0.00037426258 -598.13708 0 208410 -598.13708 -598.13708 0.002126051 0.0098910159 -0.0067858371 0.0032729741 -598.13708 0 Loop time of 1.32764 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.133254656 -598.137078856 -598.137078856 Force two-norm initial, final = 1.88557 2.21771e-05 Force max component initial, final = 1.7339 1.67655e-05 Final line search alpha, max atom move = 1 1.67655e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0177 | 1.0177 | 1.0177 | 0.0 | 76.65 Neigh | 0.12833 | 0.12833 | 0.12833 | 0.0 | 9.67 Comm | 0.050619 | 0.050619 | 0.050619 | 0.0 | 3.81 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.07 Other | | 0.1299 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208410 -598.30046 -598.30046 -492.99479 289.3059 -378.42974 -1389.8605 -598.30046 0 208500 -598.30755 -598.30755 23.115178 84.45194 43.441704 -58.548109 -598.30755 0 208600 -598.30765 -598.30765 1.4646094 2.7492097 0.45710651 1.1875121 -598.30765 0 208700 -598.30766 -598.30766 -0.67609232 -0.7147479 -1.4642525 0.15072341 -598.30766 0 208800 -598.30766 -598.30766 0.14383826 0.21137638 0.011400689 0.20873772 -598.30766 0 208900 -598.30766 -598.30766 -0.079650943 0.04159428 -0.23112743 -0.049419676 -598.30766 0 209000 -598.30766 -598.30766 -0.017011814 -0.0071156659 -0.0023829252 -0.041536852 -598.30766 0 209100 -598.30766 -598.30766 -0.0024666212 -0.0082762535 -0.013124903 0.014001293 -598.30766 0 209200 -598.30766 -598.30766 -2.6315551e-09 8.6062257e-09 -4.5169273e-09 -1.1983964e-08 -598.30766 0 209275 -598.30766 -598.30766 -2.3345192e-07 -3.3296268e-07 -3.1704777e-07 -5.0345305e-08 -598.30766 0 Loop time of 1.48469 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.300462342 -598.307655258 -598.307655258 Force two-norm initial, final = 2.56158 7.87193e-10 Force max component initial, final = 2.35594 5.64251e-10 Final line search alpha, max atom move = 1 5.64251e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 76.26 Neigh | 0.15123 | 0.15123 | 0.15123 | 0.0 | 10.19 Comm | 0.057255 | 0.057255 | 0.057255 | 0.0 | 3.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1429 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209275 -598.50663 -598.50663 -605.05195 366.55985 -490.15398 -1691.5617 -598.50663 0 209300 -598.51634 -598.51634 -155.74032 -140.3805 -245.20814 -81.632325 -598.51634 0 209400 -598.51739 -598.51739 -3.4373144 -9.1759278 -13.361686 12.225671 -598.51739 0 209500 -598.51742 -598.51742 -0.3987609 -0.36475485 -0.3149885 -0.51653934 -598.51742 0 209600 -598.51742 -598.51742 -0.13521093 -1.2492524 0.33350487 0.51011475 -598.51742 0 209700 -598.51742 -598.51742 -0.022160407 -0.13876973 0.052531647 0.01975686 -598.51742 0 209730 -598.51742 -598.51742 -0.021555267 -0.077756074 -0.080265856 0.09335613 -598.51742 0 Loop time of 0.915721 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.506633182 -598.517419853 -598.517419853 Force two-norm initial, final = 3.13471 0.000302633 Force max component initial, final = 2.86675 0.00015822 Final line search alpha, max atom move = 1 0.00015822 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61093 | 0.61093 | 0.61093 | 0.0 | 66.72 Neigh | 0.18759 | 0.18759 | 0.18759 | 0.0 | 20.49 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 4.09 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.07912 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209730 -598.73896 -598.73896 -672.27041 450.7168 -587.94027 -1879.5878 -598.73896 0 209800 -598.75204 -598.75204 -42.386478 -79.123014 -126.25279 78.216369 -598.75204 0 209900 -598.75237 -598.75237 -3.100657 -10.692897 2.3470159 -0.95608972 -598.75237 0 210000 -598.75238 -598.75238 -1.7028448 -1.0040583 -0.97268785 -3.1317883 -598.75238 0 210100 -598.75238 -598.75238 -1.3279342 -0.83605222 -1.1461894 -2.0015609 -598.75238 0 210200 -598.75238 -598.75238 -0.14296882 -0.25467903 -0.23590501 0.061677574 -598.75238 0 210300 -598.75238 -598.75238 0.18611872 -0.19547982 -0.048522004 0.80235799 -598.75238 0 210400 -598.75238 -598.75238 0.034157173 0.010323595 -0.028231682 0.1203796 -598.75238 0 210500 -598.75238 -598.75238 0.0086073441 0.013728646 -0.0075098448 0.019603231 -598.75238 0 210600 -598.75238 -598.75238 0.0054775212 0.013145015 0.013273139 -0.0099855904 -598.75238 0 210700 -598.75238 -598.75238 0.0018588887 0.0025913279 -0.00077936625 0.0037647043 -598.75238 0 210800 -598.75238 -598.75238 -1.6740224e-05 -4.6972097e-06 -5.1554403e-06 -4.0368021e-05 -598.75238 0 210838 -598.75238 -598.75238 -2.2381173e-06 -2.3098747e-06 -2.4013178e-06 -2.0031593e-06 -598.75238 0 Loop time of 2.03252 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.738961877 -598.752380852 -598.752380852 Force two-norm initial, final = 3.51764 6.72937e-09 Force max component initial, final = 3.1846 4.06776e-09 Final line search alpha, max atom move = 1 4.06776e-09 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 73.74 Neigh | 0.26074 | 0.26074 | 0.26074 | 0.0 | 12.83 Comm | 0.07919 | 0.07919 | 0.07919 | 0.0 | 3.90 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.06 Other | | 0.1922 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 236 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210838 -598.97417 -598.97417 -651.41814 554.13106 -673.29746 -1835.088 -598.97417 0 210900 -598.98711 -598.98711 108.1283 118.48481 180.93048 24.969608 -598.98711 0 211000 -598.98754 -598.98754 -4.7518508 -5.7480283 -0.92237923 -7.5851448 -598.98754 0 211100 -598.98755 -598.98755 0.34728839 0.40288181 1.4043406 -0.76535726 -598.98755 0 211200 -598.98755 -598.98755 -0.11846096 -0.077115462 -0.14083887 -0.13742854 -598.98755 0 211300 -598.98755 -598.98755 0.037174667 -0.0058567455 0.18906166 -0.07168091 -598.98755 0 211400 -598.98755 -598.98755 -0.010970942 0.086018168 0.079466251 -0.19839724 -598.98755 0 211500 -598.98755 -598.98755 -0.040744055 0.055512096 -0.10346853 -0.07427573 -598.98755 0 211546 -598.98755 -598.98755 -0.0031894452 0.0084124587 -0.010773712 -0.0072070823 -598.98755 0 Loop time of 1.35826 on 1 procs for 708 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.974167039 -598.987549345 -598.987549345 Force two-norm initial, final = 3.5352 5.53252e-05 Force max component initial, final = 3.10835 1.82461e-05 Final line search alpha, max atom move = 1 1.82461e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99213 | 0.99213 | 0.99213 | 0.0 | 73.04 Neigh | 0.19101 | 0.19101 | 0.19101 | 0.0 | 14.06 Comm | 0.05137 | 0.05137 | 0.05137 | 0.0 | 3.78 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.06 Other | | 0.1227 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211546 -599.17447 -599.17447 -544.58429 636.47343 -734.08852 -1536.1378 -599.17447 0 211600 -599.18351 -599.18351 6.8003378 -0.74024294 -7.6929652 28.834221 -599.18351 0 211700 -599.18395 -599.18395 -20.59948 -13.361327 -26.90523 -21.531883 -599.18395 0 211800 -599.18395 -599.18395 1.5325778 5.5817152 2.2039451 -3.187927 -599.18395 0 211900 -599.18396 -599.18396 -0.56203106 -1.5960559 -0.73849832 0.64846102 -599.18396 0 212000 -599.18396 -599.18396 0.22463024 0.88402332 -0.3762668 0.16613419 -599.18396 0 212100 -599.18396 -599.18396 -0.41752841 -0.67685678 0.11182988 -0.68755831 -599.18396 0 212200 -599.18396 -599.18396 -0.18213194 -0.24010115 -0.1287562 -0.17753846 -599.18396 0 212300 -599.18396 -599.18396 0.21898264 -0.18454723 0.64215847 0.19933667 -599.18396 0 212400 -599.18396 -599.18396 0.17992309 0.51521227 0.059324028 -0.034767046 -599.18396 0 212500 -599.18396 -599.18396 0.044834828 0.12910168 -0.056200284 0.06160309 -599.18396 0 212600 -599.18396 -599.18396 0.0054337577 0.0046857494 -0.006607172 0.018222696 -599.18396 0 212700 -599.18396 -599.18396 0.0014783498 0.0035401333 0.0027210389 -0.0018261228 -599.18396 0 212702 -599.18396 -599.18396 0.0012356947 0.00063156119 0.0039530293 -0.00087750631 -599.18396 0 Loop time of 1.99402 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.174466667 -599.183955791 -599.183955791 Force two-norm initial, final = 3.15268 8.00689e-06 Force max component initial, final = 2.60128 6.69359e-06 Final line search alpha, max atom move = 1 6.69359e-06 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 76.01 Neigh | 0.21313 | 0.21313 | 0.21313 | 0.0 | 10.69 Comm | 0.075146 | 0.075146 | 0.075146 | 0.0 | 3.77 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.02 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.07 Other | | 0.1884 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 189 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212702 -599.28728 -599.28728 -278.61159 723.85146 -734.50776 -825.17846 -599.28728 0 212800 -599.29032 -599.29032 -6.3358327 -10.264002 -10.329838 1.5863425 -599.29032 0 212900 -599.29034 -599.29034 -0.3802046 1.2853757 -1.2557247 -1.1702648 -599.29034 0 213000 -599.29034 -599.29034 -0.56955393 0.88825448 -2.373719 -0.22319725 -599.29034 0 213100 -599.29034 -599.29034 0.38181019 0.67064944 0.46117545 0.013605686 -599.29034 0 213200 -599.29034 -599.29034 0.3190011 0.35348592 0.1325135 0.47100388 -599.29034 0 213300 -599.29034 -599.29034 0.24759026 -0.0075447122 0.61214682 0.13816869 -599.29034 0 213400 -599.29034 -599.29034 0.12715692 0.13166298 0.012531472 0.23727631 -599.29034 0 213500 -599.29034 -599.29034 -0.00087122589 -0.0067150189 -0.012980258 0.017081599 -599.29034 0 213600 -599.29034 -599.29034 -0.0016103571 -0.0015485607 -0.00075825921 -0.0025242512 -599.29034 0 213700 -599.29034 -599.29034 -8.0592743e-05 -5.1280782e-05 -0.00013154396 -5.8953485e-05 -599.29034 0 213800 -599.29034 -599.29034 3.5809296e-08 1.8132195e-08 4.2690504e-08 4.6605189e-08 -599.29034 0 213887 -599.29034 -599.29034 -6.845145e-10 1.3175494e-08 4.1611661e-09 -1.9390204e-08 -599.29034 0 Loop time of 2.01382 on 1 procs for 1185 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.287280296 -599.29033578 -599.29033578 Force two-norm initial, final = 2.26828 8.3146e-11 Force max component initial, final = 1.39704 3.28295e-11 Final line search alpha, max atom move = 1 3.28295e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 80.26 Neigh | 0.12427 | 0.12427 | 0.12427 | 0.0 | 6.17 Comm | 0.072546 | 0.072546 | 0.072546 | 0.0 | 3.60 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.07 Other | | 0.1991 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213887 -599.25681 -599.25681 127.76591 761.38416 -678.68545 300.59902 -599.25681 0 213900 -599.25723 -599.25723 -8.3048371 -16.225338 -7.0233305 -1.6658429 -599.25723 0 214000 -599.25729 -599.25729 2.9703013 9.2755951 1.4195196 -1.7842107 -599.25729 0 214100 -599.25729 -599.25729 -0.11804672 -0.16927773 -0.28120093 0.096338485 -599.25729 0 214200 -599.25729 -599.25729 -0.0023500428 0.18125235 0.026147939 -0.21445042 -599.25729 0 214229 -599.25729 -599.25729 0.058937738 -0.019066904 0.06185825 0.13402187 -599.25729 0 Loop time of 0.660193 on 1 procs for 342 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.256810153 -599.257289826 -599.257289826 Force two-norm initial, final = 1.8035 0.000268839 Force max component initial, final = 1.2889 0.000226876 Final line search alpha, max atom move = 1 0.000226876 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49289 | 0.49289 | 0.49289 | 0.0 | 74.66 Neigh | 0.089904 | 0.089904 | 0.089904 | 0.0 | 13.62 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 3.55 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.06 Other | | 0.0535 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214229 -599.05308 -599.05308 596.61536 728.3568 -565.07085 1626.5601 -599.05308 0 214300 -599.0623 -599.0623 -45.699568 -69.153193 31.163188 -99.108698 -599.0623 0 214400 -599.06258 -599.06258 1.3375221 -0.061186441 1.6584053 2.4153474 -599.06258 0 214500 -599.06258 -599.06258 -0.40320629 -1.0833779 1.0439971 -1.1702381 -599.06258 0 214600 -599.06258 -599.06258 0.083118671 -0.078716527 -0.016832011 0.34490455 -599.06258 0 214700 -599.06258 -599.06258 0.012428782 0.0074382113 0.0021363869 0.027711749 -599.06258 0 214800 -599.06258 -599.06258 0.053160044 0.021189205 0.038514686 0.099776243 -599.06258 0 214900 -599.06258 -599.06258 0.0062766296 0.0010675833 0.0019643725 0.015797933 -599.06258 0 215000 -599.06258 -599.06258 -3.155001e-05 -0.00062038478 -0.0016630559 0.0021887906 -599.06258 0 215063 -599.06258 -599.06258 1.8680843e-07 7.6629814e-08 1.6160869e-06 -1.1322914e-06 -599.06258 0 Loop time of 1.43844 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.053077934 -599.062580166 -599.062580166 Force two-norm initial, final = 3.24808 1.12877e-08 Force max component initial, final = 2.75362 2.73689e-09 Final line search alpha, max atom move = 1 2.73689e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 75.76 Neigh | 0.15551 | 0.15551 | 0.15551 | 0.0 | 10.81 Comm | 0.055307 | 0.055307 | 0.055307 | 0.0 | 3.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.07 Other | | 0.1367 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215063 -598.69664 -598.69664 1063.6712 615.87907 -404.06208 2979.1967 -598.69664 0 215100 -598.72455 -598.72455 32.355291 81.523687 79.098645 -63.556459 -598.72455 0 215200 -598.72621 -598.72621 9.0817301 -30.956692 40.465216 17.736666 -598.72621 0 215300 -598.72629 -598.72629 -5.6217613 -4.2261976 -1.9910993 -10.647987 -598.72629 0 215400 -598.72629 -598.72629 0.14210043 1.8092859 -0.24066061 -1.142324 -598.72629 0 215500 -598.72629 -598.72629 -0.27682639 0.084081794 -0.62335865 -0.2912023 -598.72629 0 215600 -598.72629 -598.72629 -0.031645738 -0.27736369 0.15805057 0.024375906 -598.72629 0 215700 -598.72629 -598.72629 -0.023046133 -0.015008035 -0.04022487 -0.013905494 -598.72629 0 215779 -598.72629 -598.72629 -0.00037177888 0.005989696 -0.0068404039 -0.00026462879 -598.72629 0 Loop time of 1.38061 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.696636527 -598.726290321 -598.726290321 Force two-norm initial, final = 5.36333 2.19458e-05 Force max component initial, final = 5.04458 1.1588e-05 Final line search alpha, max atom move = 1 1.1588e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97247 | 0.97247 | 0.97247 | 0.0 | 70.44 Neigh | 0.23011 | 0.23011 | 0.23011 | 0.0 | 16.67 Comm | 0.054659 | 0.054659 | 0.054659 | 0.0 | 3.96 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1224 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52289 ave 52289 max 52289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52289 Ave neighs/atom = 450.767 Neighbor list builds = 208 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215779 -598.24955 -598.24955 1405.2673 453.45895 -244.90865 4007.2516 -598.24955 0 215800 -598.29397 -598.29397 -286.30799 97.33091 -273.39498 -682.85991 -598.29397 0 215900 -598.29968 -598.29968 18.387683 4.4450854 30.38473 20.333233 -598.29968 0 216000 -598.29986 -598.29986 0.79233764 -3.4601343 6.0362007 -0.19905353 -598.29986 0 216100 -598.29987 -598.29987 1.7449447 1.2806437 2.6316294 1.3225611 -598.29987 0 216200 -598.29987 -598.29987 0.57180099 0.78218331 0.94730322 -0.014083575 -598.29987 0 216292 -598.29987 -598.29987 0.070268964 0.082018755 0.0029415914 0.12584654 -598.29987 0 Loop time of 1.09445 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.249547573 -598.29987367 -598.29987367 Force two-norm initial, final = 7.06502 0.000319542 Force max component initial, final = 6.7879 0.00021315 Final line search alpha, max atom move = 1 0.00021315 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68385 | 0.68385 | 0.68385 | 0.0 | 62.48 Neigh | 0.27518 | 0.27518 | 0.27518 | 0.0 | 25.14 Comm | 0.046227 | 0.046227 | 0.046227 | 0.0 | 4.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.08848 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52226 ave 52226 max 52226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52226 Ave neighs/atom = 450.224 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216292 -597.77712 -597.77712 1538.1594 246.83404 -126.89826 4494.5425 -597.77712 0 216300 -597.8207 -597.8207 -921.6504 -3066.6588 -358.13907 659.84668 -597.8207 0 216400 -597.8379 -597.8379 -6.302031 -4.7887788 -3.0265801 -11.090734 -597.8379 0 216500 -597.83829 -597.83829 -6.3798147 -9.4157274 -8.7476556 -0.9760611 -597.83829 0 216600 -597.8383 -597.8383 0.25992313 1.0662949 -0.48264553 0.19611997 -597.8383 0 216700 -597.8383 -597.8383 0.24731934 0.65047966 0.023636331 0.067842027 -597.8383 0 216800 -597.8383 -597.8383 0.10713061 0.21751877 -0.30077258 0.40464564 -597.8383 0 216900 -597.8383 -597.8383 0.20778855 -0.091807793 0.31324703 0.40192642 -597.8383 0 216961 -597.8383 -597.8383 -0.041423776 -0.083106428 -0.066791619 0.025626718 -597.8383 0 Loop time of 1.28992 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.777124889 -597.838296754 -597.838296754 Force two-norm initial, final = 7.87701 0.000191201 Force max component initial, final = 7.61716 0.000140941 Final line search alpha, max atom move = 1 0.000140941 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90189 | 0.90189 | 0.90189 | 0.0 | 69.92 Neigh | 0.22008 | 0.22008 | 0.22008 | 0.0 | 17.06 Comm | 0.051454 | 0.051454 | 0.051454 | 0.0 | 3.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.06 Other | | 0.1156 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216961 -597.32207 -597.32207 1536.4111 72.433116 -41.6927 4578.493 -597.32207 0 217000 -597.38012 -597.38012 -187.4862 -43.189624 -207.02583 -312.24316 -597.38012 0 217100 -597.38337 -597.38337 -7.9140391 -35.079793 5.6059673 5.7317083 -597.38337 0 217200 -597.38379 -597.38379 43.106457 16.402599 70.30065 42.616122 -597.38379 0 217300 -597.38388 -597.38388 -0.55700764 0.35707698 -1.9657834 -0.062316475 -597.38388 0 217400 -597.38388 -597.38388 0.026340667 0.39849086 -0.75097233 0.43150347 -597.38388 0 217500 -597.38388 -597.38388 -0.20770088 -0.33034997 -0.3309883 0.038235617 -597.38388 0 217600 -597.38388 -597.38388 -0.16982344 -0.14978531 -0.057236427 -0.30244859 -597.38388 0 217700 -597.38388 -597.38388 0.087627305 0.034030379 0.12057676 0.10827477 -597.38388 0 217800 -597.38388 -597.38388 -0.0012454256 -0.0011997716 -0.0023480091 -0.00018849629 -597.38388 0 217805 -597.38388 -597.38388 -0.0039311019 -0.0016645709 -0.0056145126 -0.0045142223 -597.38388 0 Loop time of 1.65532 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.322071341 -597.383878691 -597.383878691 Force two-norm initial, final = 8.00762 1.35994e-05 Force max component initial, final = 7.76383 9.52571e-06 Final line search alpha, max atom move = 1 9.52571e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 69.27 Neigh | 0.29555 | 0.29555 | 0.29555 | 0.0 | 17.85 Comm | 0.065259 | 0.065259 | 0.065259 | 0.0 | 3.94 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.06 Other | | 0.1466 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 254 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217805 -596.90679 -596.90679 1441.255 -51.134836 -2.1825721 4377.0823 -596.90679 0 217900 -596.96205 -596.96205 107.46559 394.04499 73.991408 -145.63961 -596.96205 0 218000 -596.96232 -596.96232 -1.5703313 -2.1206616 -1.9865828 -0.60374962 -596.96232 0 218100 -596.96233 -596.96233 -4.0698714 -3.8456 -5.1852359 -3.1787783 -596.96233 0 218200 -596.96234 -596.96234 1.2175258 1.1077579 1.8794578 0.66536166 -596.96234 0 218300 -596.96234 -596.96234 -0.10691205 0.12005164 -0.18458559 -0.25620221 -596.96234 0 218400 -596.96234 -596.96234 -0.93462198 -0.64489878 -0.90841557 -1.2505516 -596.96234 0 218500 -596.96234 -596.96234 6.9241874e-05 0.013934974 -0.2503617 0.23663445 -596.96234 0 218600 -596.96234 -596.96234 -0.0033262746 -0.078009338 0.077187976 -0.009157461 -596.96234 0 218700 -596.96234 -596.96234 1.9751567e-05 0.000375064 8.8302901e-05 -0.0004041122 -596.96234 0 218793 -596.96234 -596.96234 -1.7930018e-07 6.0707093e-08 -3.540177e-07 -2.4458992e-07 -596.96234 0 Loop time of 1.81981 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.90678777 -596.962336136 -596.962336136 Force two-norm initial, final = 7.65032 1.88737e-09 Force max component initial, final = 7.42667 6.00979e-10 Final line search alpha, max atom move = 1 6.00979e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 72.81 Neigh | 0.25568 | 0.25568 | 0.25568 | 0.0 | 14.05 Comm | 0.069847 | 0.069847 | 0.069847 | 0.0 | 3.84 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.06 Other | | 0.1679 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 228 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218793 -596.54049 -596.54049 1282.9379 -131.95444 14.351582 3966.4166 -596.54049 0 218800 -596.57088 -596.57088 119.76567 106.80112 145.43681 107.05907 -596.57088 0 218900 -596.58609 -596.58609 -4.4661577 14.781768 -15.608828 -12.571413 -596.58609 0 219000 -596.58623 -596.58623 6.7391431 6.5245465 6.7062333 6.9866494 -596.58623 0 219100 -596.58624 -596.58624 1.4515343 6.5757954 0.29950036 -2.5206928 -596.58624 0 219200 -596.58625 -596.58625 0.020888486 -0.18946362 0.093952683 0.1581764 -596.58625 0 219273 -596.58625 -596.58625 -0.031286958 0.050442682 -0.076997242 -0.067306313 -596.58625 0 Loop time of 0.963676 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.54048908 -596.586247444 -596.586247444 Force two-norm initial, final = 6.93522 0.000203391 Force max component initial, final = 6.73378 0.000130781 Final line search alpha, max atom move = 1 0.000130781 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6162 | 0.6162 | 0.6162 | 0.0 | 63.94 Neigh | 0.23058 | 0.23058 | 0.23058 | 0.0 | 23.93 Comm | 0.039711 | 0.039711 | 0.039711 | 0.0 | 4.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.05 Other | | 0.07656 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 209 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219273 -596.22577 -596.22577 1130.8401 -148.21004 37.630319 3503.1001 -596.22577 0 219300 -596.25782 -596.25782 281.47013 479.93678 -161.23555 525.70915 -596.25782 0 219400 -596.26105 -596.26105 -3.9407054 26.265601 7.9347311 -46.022448 -596.26105 0 219500 -596.26123 -596.26123 7.3974971 8.8602131 4.5895802 8.742698 -596.26123 0 219600 -596.26123 -596.26123 0.31084818 0.49147594 0.32267098 0.1183976 -596.26123 0 219700 -596.26123 -596.26123 -3.0931079 -3.5636 -1.5088288 -4.2068948 -596.26123 0 219800 -596.26124 -596.26124 0.10126041 0.36695387 -0.091003373 0.027830751 -596.26124 0 219900 -596.26124 -596.26124 -0.019030246 -0.065037868 0.024671912 -0.016724783 -596.26124 0 219984 -596.26124 -596.26124 -0.0010951544 -0.0011001266 -0.00096427612 -0.0012210603 -596.26124 0 Loop time of 1.34208 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.225769023 -596.261235442 -596.261235442 Force two-norm initial, final = 6.1245 5.41843e-06 Force max component initial, final = 5.95042 2.0741e-06 Final line search alpha, max atom move = 1 2.0741e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92818 | 0.92818 | 0.92818 | 0.0 | 69.16 Neigh | 0.24064 | 0.24064 | 0.24064 | 0.0 | 17.93 Comm | 0.054326 | 0.054326 | 0.054326 | 0.0 | 4.05 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.118 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 226 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219984 -595.96145 -595.96145 934.54028 -197.88519 36.23064 2965.2754 -595.96145 0 220000 -595.98348 -595.98348 64.341188 287.77091 246.26428 -341.01163 -595.98348 0 220100 -595.98709 -595.98709 22.76483 111.02682 10.211399 -52.943728 -595.98709 0 220200 -595.98722 -595.98722 11.056534 13.867413 11.288492 8.0136954 -595.98722 0 220300 -595.98722 -595.98722 0.048603046 1.4474784 -0.89496599 -0.40670325 -595.98722 0 220400 -595.98722 -595.98722 -0.055114149 -0.23041759 -0.053081099 0.11815624 -595.98722 0 220500 -595.98722 -595.98722 0.054302956 0.091865869 0.040992938 0.030050062 -595.98722 0 220600 -595.98722 -595.98722 -0.0050183707 -0.0053167816 -0.0053445826 -0.0043937479 -595.98722 0 220609 -595.98722 -595.98722 -0.00052713763 0.00056223918 0.0022430242 -0.0043866763 -595.98722 0 Loop time of 1.21168 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.961446171 -595.987223561 -595.987223561 Force two-norm initial, final = 5.19128 8.5588e-06 Force max component initial, final = 5.03933 7.4549e-06 Final line search alpha, max atom move = 1 7.4549e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83632 | 0.83632 | 0.83632 | 0.0 | 69.02 Neigh | 0.21892 | 0.21892 | 0.21892 | 0.0 | 18.07 Comm | 0.048802 | 0.048802 | 0.048802 | 0.0 | 4.03 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.1067 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 200 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220609 -595.7452 -595.7452 770.66668 -174.42369 38.7789 2447.6448 -595.7452 0 220700 -595.76282 -595.76282 1.9462688 -0.071105555 -4.215302 10.125214 -595.76282 0 220800 -595.76295 -595.76295 -8.683966 4.9330158 -24.159173 -6.8257413 -595.76295 0 220900 -595.76296 -595.76296 0.37207186 0.35293992 0.19928535 0.5639903 -595.76296 0 221000 -595.76296 -595.76296 0.6133384 1.0593623 -2.3107612 3.0914141 -595.76296 0 221100 -595.76296 -595.76296 -0.015097199 0.028069798 -0.22533923 0.15197784 -595.76296 0 221200 -595.76296 -595.76296 -0.010601187 0.014170007 -0.084815407 0.03884184 -595.76296 0 221239 -595.76296 -595.76296 0.016353182 -0.094855302 0.071737609 0.072177239 -595.76296 0 Loop time of 1.26915 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.745204968 -595.762961326 -595.762961326 Force two-norm initial, final = 4.28574 0.000241242 Force max component initial, final = 4.1614 0.000161334 Final line search alpha, max atom move = 1 0.000161334 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87586 | 0.87586 | 0.87586 | 0.0 | 69.01 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 17.89 Comm | 0.05076 | 0.05076 | 0.05076 | 0.0 | 4.00 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.1146 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221239 -595.57491 -595.57491 585.2683 -179.10799 18.928465 1915.9844 -595.57491 0 221300 -595.5856 -595.5856 -114.16801 -127.74884 -152.18764 -62.56754 -595.5856 0 221400 -595.58602 -595.58602 -14.273502 -37.935285 5.1811868 -10.066409 -595.58602 0 221500 -595.58604 -595.58604 -3.9178545 -7.3091694 -1.4553596 -2.9890344 -595.58604 0 221600 -595.58604 -595.58604 1.3564084 1.4463861 2.6963708 -0.073531611 -595.58604 0 221700 -595.58604 -595.58604 -0.092696124 -0.15902501 -0.041558942 -0.077504422 -595.58604 0 221800 -595.58604 -595.58604 -0.0082100872 0.0099374154 -0.03479811 0.00023043265 -595.58604 0 221900 -595.58604 -595.58604 -0.0024598534 -0.00096569979 -0.002614437 -0.0037994233 -595.58604 0 222000 -595.58604 -595.58604 0.0034782451 0.0053420995 0.0054321763 -0.00033954059 -595.58604 0 222100 -595.58604 -595.58604 0.0029300782 0.011824345 0.0058519987 -0.0088861092 -595.58604 0 222200 -595.58604 -595.58604 -0.00018375181 -0.0010781148 0.0004984284 2.8430916e-05 -595.58604 0 222282 -595.58604 -595.58604 -5.2889832e-07 -1.6322015e-06 5.8149599e-07 -5.3598947e-07 -595.58604 0 Loop time of 1.75206 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.574907062 -595.586042253 -595.586042253 Force two-norm initial, final = 3.36132 3.14488e-09 Force max component initial, final = 3.25867 2.77689e-09 Final line search alpha, max atom move = 1 2.77689e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 77.82 Neigh | 0.14931 | 0.14931 | 0.14931 | 0.0 | 8.52 Comm | 0.066292 | 0.066292 | 0.066292 | 0.0 | 3.78 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.07 Other | | 0.1715 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222282 -595.44857 -595.44857 424.67137 -145.82534 5.5534554 1414.286 -595.44857 0 222300 -595.45385 -595.45385 -0.73018477 -24.732915 -22.983535 45.525896 -595.45385 0 222400 -595.45471 -595.45471 15.111255 -37.911605 46.85642 36.388951 -595.45471 0 222500 -595.45475 -595.45475 -3.0727632 -0.5801209 -7.1609054 -1.4772632 -595.45475 0 222600 -595.45475 -595.45475 -0.017401629 0.93809084 0.41274939 -1.4030451 -595.45475 0 222700 -595.45475 -595.45475 0.025051851 -0.13999372 -0.027395247 0.24254453 -595.45475 0 222800 -595.45475 -595.45475 -0.099981043 0.24468006 -0.34206434 -0.20255885 -595.45475 0 222900 -595.45475 -595.45475 -0.0052062779 -0.078645538 0.20997331 -0.14694661 -595.45475 0 223000 -595.45475 -595.45475 -0.019459773 -0.018565663 -0.018247391 -0.021566264 -595.45475 0 223100 -595.45475 -595.45475 -6.3421628e-05 -0.00018640743 -0.0011792841 0.0011754267 -595.45475 0 223145 -595.45475 -595.45475 0.0012987269 0.00065210414 0.0018870949 0.0013569817 -595.45475 0 Loop time of 1.51236 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.448567467 -595.454752183 -595.454752183 Force two-norm initial, final = 2.48373 4.16888e-06 Force max component initial, final = 2.40609 3.21108e-06 Final line search alpha, max atom move = 1 3.21108e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 74.37 Neigh | 0.18594 | 0.18594 | 0.18594 | 0.0 | 12.29 Comm | 0.058509 | 0.058509 | 0.058509 | 0.0 | 3.87 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.06 Other | | 0.142 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51860 ave 51860 max 51860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51860 Ave neighs/atom = 447.069 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223145 -595.3641 -595.3641 292.23664 -94.043856 15.525987 955.22778 -595.3641 0 223200 -595.3668 -595.3668 19.455358 42.677285 37.57583 -21.887042 -595.3668 0 223300 -595.36691 -595.36691 4.3727432 -3.2829328 10.139509 6.2616534 -595.36691 0 223400 -595.36692 -595.36692 -1.310886 -3.250127 -1.738825 1.056294 -595.36692 0 223500 -595.36692 -595.36692 -0.45033332 -0.56284283 -0.43713897 -0.35101817 -595.36692 0 223600 -595.36692 -595.36692 0.07359194 0.048909483 0.071525738 0.1003406 -595.36692 0 223635 -595.36692 -595.36692 0.00055338446 0.011716789 -0.014213383 0.0041567475 -595.36692 0 Loop time of 0.944806 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.364097756 -595.366915766 -595.366915766 Force two-norm initial, final = 1.67589 3.36057e-05 Force max component initial, final = 1.62545 2.41891e-05 Final line search alpha, max atom move = 1 2.41891e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6525 | 0.6525 | 0.6525 | 0.0 | 69.06 Neigh | 0.16993 | 0.16993 | 0.16993 | 0.0 | 17.99 Comm | 0.038017 | 0.038017 | 0.038017 | 0.0 | 4.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.08368 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223635 -595.32046 -595.32046 154.66065 -34.035296 13.202518 484.81474 -595.32046 0 223700 -595.32119 -595.32119 0.75662398 -0.12060578 1.2359754 1.1545023 -595.32119 0 223800 -595.32121 -595.32121 0.77584078 1.1276245 0.68770451 0.51219331 -595.32121 0 223900 -595.32121 -595.32121 -0.21973722 -0.64888779 -0.24137658 0.23105272 -595.32121 0 224000 -595.32121 -595.32121 -0.018184803 -0.017397089 -0.025782121 -0.011375199 -595.32121 0 224100 -595.32121 -595.32121 0.027615862 0.099427968 -0.0079278402 -0.0086525413 -595.32121 0 224151 -595.32121 -595.32121 0.009323064 -0.014291409 -0.093153133 0.13541373 -595.32121 0 Loop time of 0.922764 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.320456658 -595.321213578 -595.321213578 Force two-norm initial, final = 0.849561 0.000281515 Force max component initial, final = 0.825098 0.000230459 Final line search alpha, max atom move = 1 0.000230459 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69038 | 0.69038 | 0.69038 | 0.0 | 74.82 Neigh | 0.10931 | 0.10931 | 0.10931 | 0.0 | 11.85 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 3.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.06 Other | | 0.08721 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224151 -595.31732 -595.31732 27.47637 16.042389 6.0311657 60.355557 -595.31732 0 224200 -595.31733 -595.31733 2.7880454 1.7041089 5.079547 1.5804805 -595.31733 0 224300 -595.31733 -595.31733 -0.086811224 -0.24752916 -0.21449049 0.20158597 -595.31733 0 224400 -595.31733 -595.31733 -0.19006787 -0.1155845 0.048191222 -0.50281032 -595.31733 0 224500 -595.31733 -595.31733 -0.050126169 0.051546894 -0.050254425 -0.15167097 -595.31733 0 224600 -595.31733 -595.31733 -0.026839983 0.0067536806 -0.061965789 -0.02530784 -595.31733 0 224700 -595.31733 -595.31733 -0.0046951815 0.010982879 -0.0042130134 -0.020855411 -595.31733 0 224800 -595.31733 -595.31733 0.0014261672 -0.00044959988 0.0030541005 0.0016740008 -595.31733 0 224900 -595.31733 -595.31733 4.2546861e-08 -2.6873585e-06 -3.1342852e-06 5.9492842e-06 -595.31733 0 224917 -595.31733 -595.31733 -4.9412376e-06 2.6238402e-05 -3.4963243e-05 -6.0988727e-06 -595.31733 0 Loop time of 1.47096 on 1 procs for 766 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.317321037 -595.317329404 -595.317329404 Force two-norm initial, final = 0.108312 7.56972e-08 Force max component initial, final = 0.102726 5.95087e-08 Final line search alpha, max atom move = 1 5.95087e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 83.77 Neigh | 0.032554 | 0.032554 | 0.032554 | 0.0 | 2.21 Comm | 0.043742 | 0.043742 | 0.043742 | 0.0 | 2.97 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.06 Other | | 0.1613 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224917 -595.35449 -595.35449 -127.09839 25.987263 -12.909022 -394.37341 -595.35449 0 225000 -595.35499 -595.35499 -0.5603657 -0.80888925 0.73196977 -1.6041776 -595.35499 0 225100 -595.355 -595.355 -0.90704959 -1.0431737 -0.55659489 -1.1213801 -595.355 0 225200 -595.355 -595.355 -0.25015714 -0.21295271 -0.2121511 -0.3253676 -595.355 0 225300 -595.355 -595.355 0.0052526067 -0.010350293 0.029078879 -0.0029707666 -595.355 0 225400 -595.355 -595.355 -0.00012458935 -8.4976426e-05 -5.7103437e-05 -0.00023168819 -595.355 0 225500 -595.355 -595.355 -1.8402727e-07 -3.8008626e-06 -1.5948238e-06 4.8436046e-06 -595.355 0 225600 -595.355 -595.355 -1.831916e-07 -2.3126066e-07 -1.5286414e-07 -1.6545001e-07 -595.355 0 225683 -595.355 -595.355 2.0055752e-08 4.8313004e-08 -3.0690949e-08 4.2545202e-08 -595.355 0 Loop time of 1.49431 on 1 procs for 766 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.354491528 -595.354997029 -595.354997029 Force two-norm initial, final = 0.69035 1.21634e-10 Force max component initial, final = 0.671238 8.22249e-11 Final line search alpha, max atom move = 1 8.22249e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 79.05 Neigh | 0.12605 | 0.12605 | 0.12605 | 0.0 | 8.44 Comm | 0.048922 | 0.048922 | 0.048922 | 0.0 | 3.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.137 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225683 -595.43225 -595.43225 -250.4561 80.259122 -12.941637 -818.68579 -595.43225 0 225700 -595.43413 -595.43413 -55.495882 2.6522317 -47.285097 -121.85478 -595.43413 0 225800 -595.43446 -595.43446 -21.865597 -6.0877414 -25.244375 -34.264675 -595.43446 0 225900 -595.43447 -595.43447 -1.8360591 -4.3806465 -0.74146675 -0.3860639 -595.43447 0 226000 -595.43447 -595.43447 -0.12228999 0.58286806 -0.89674178 -0.052996237 -595.43447 0 226100 -595.43447 -595.43447 -0.36266165 -0.54120114 -0.39871805 -0.14806577 -595.43447 0 226200 -595.43447 -595.43447 0.027784025 -0.0088480132 0.43779715 -0.34559707 -595.43447 0 226300 -595.43447 -595.43447 -0.00040630203 -0.011498138 -0.023845532 0.034124764 -595.43447 0 226400 -595.43447 -595.43447 -0.0054524555 -0.02502107 0.0219963 -0.013332596 -595.43447 0 226500 -595.43447 -595.43447 -0.00063038921 -0.0017355767 0.0005765392 -0.00073213015 -595.43447 0 226579 -595.43447 -595.43447 1.4831549e-05 -0.00029710872 0.00023414425 0.00010745912 -595.43447 0 Loop time of 1.42009 on 1 procs for 896 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.432248101 -595.43447192 -595.43447192 Force two-norm initial, final = 1.43621 6.7094e-07 Force max component initial, final = 1.39334 5.05584e-07 Final line search alpha, max atom move = 1 5.05584e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1166 | 1.1166 | 1.1166 | 0.0 | 78.63 Neigh | 0.12155 | 0.12155 | 0.12155 | 0.0 | 8.56 Comm | 0.051516 | 0.051516 | 0.051516 | 0.0 | 3.63 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1293 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226579 -595.55181 -595.55181 -381.24022 104.69997 -14.341279 -1234.0794 -595.55181 0 226600 -595.55633 -595.55633 171.42168 335.1459 42.126078 136.99308 -595.55633 0 226700 -595.55697 -595.55697 -9.3628668 -37.131672 5.0714146 3.9716568 -595.55697 0 226800 -595.55698 -595.55698 -2.8412904 -3.8243584 0.83709469 -5.5366077 -595.55698 0 226900 -595.55698 -595.55698 -1.5242749 -0.25678157 0.20145777 -4.5175009 -595.55698 0 227000 -595.55698 -595.55698 0.044724532 0.10792303 0.11259678 -0.086346215 -595.55698 0 227100 -595.55698 -595.55698 -0.11710378 -0.12785995 -0.060265611 -0.1631858 -595.55698 0 227180 -595.55698 -595.55698 -0.010247642 -0.0096216777 -0.052177861 0.031056614 -595.55698 0 Loop time of 1.23688 on 1 procs for 601 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.551811432 -595.556983131 -595.556983131 Force two-norm initial, final = 2.1627 0.000164345 Force max component initial, final = 2.10003 8.87746e-05 Final line search alpha, max atom move = 1 8.87746e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9257 | 0.9257 | 0.9257 | 0.0 | 74.84 Neigh | 0.17179 | 0.17179 | 0.17179 | 0.0 | 13.89 Comm | 0.040382 | 0.040382 | 0.040382 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.05 Other | | 0.09824 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51860 ave 51860 max 51860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51860 Ave neighs/atom = 447.069 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227180 -595.71501 -595.71501 -517.60951 126.08868 -26.482067 -1652.4351 -595.71501 0 227200 -595.7229 -595.7229 -178.50898 84.632908 -338.36873 -281.79112 -595.7229 0 227300 -595.72438 -595.72438 -46.885288 -9.891428 16.812583 -147.57702 -595.72438 0 227400 -595.72442 -595.72442 -8.1525743 -6.6447678 -10.088689 -7.7242657 -595.72442 0 227500 -595.72443 -595.72443 -1.6450588 -2.8281826 -0.85348595 -1.2535079 -595.72443 0 227600 -595.72443 -595.72443 -0.095682779 -0.06077398 -0.11368767 -0.11258669 -595.72443 0 227700 -595.72443 -595.72443 -0.097255855 -0.10363348 -0.10017338 -0.087960707 -595.72443 0 227747 -595.72443 -595.72443 0.0025492164 0.025979691 -0.021549705 0.003217664 -595.72443 0 Loop time of 1.17243 on 1 procs for 567 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.715010506 -595.724427832 -595.724427832 Force two-norm initial, final = 2.89368 9.06177e-05 Force max component initial, final = 2.81137 4.41874e-05 Final line search alpha, max atom move = 1 4.41874e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8067 | 0.8067 | 0.8067 | 0.0 | 68.81 Neigh | 0.22348 | 0.22348 | 0.22348 | 0.0 | 19.06 Comm | 0.058662 | 0.058662 | 0.058662 | 0.0 | 5.00 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.05 Other | | 0.08286 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227747 -595.92403 -595.92403 -637.1293 155.75787 -26.134475 -2041.0113 -595.92403 0 227800 -595.93819 -595.93819 2.4638279 35.434931 -149.01063 120.96719 -595.93819 0 227900 -595.93884 -595.93884 -11.115682 24.261571 -21.875301 -35.733317 -595.93884 0 228000 -595.93886 -595.93886 -2.9789696 -1.732139 -2.2977657 -4.907004 -595.93886 0 228100 -595.93886 -595.93886 0.31999519 0.085893929 0.52183884 0.3522528 -595.93886 0 228200 -595.93886 -595.93886 -0.086331429 -0.14423418 -0.063333075 -0.051427028 -595.93886 0 228300 -595.93886 -595.93886 0.34475764 0.44158071 0.32160651 0.27108571 -595.93886 0 228400 -595.93886 -595.93886 0.046274398 0.13791222 -0.087461405 0.088372378 -595.93886 0 228500 -595.93886 -595.93886 0.23818194 0.035168719 0.40430247 0.27507463 -595.93886 0 228600 -595.93886 -595.93886 1.5734589e-05 1.2172551e-05 -5.6950949e-05 9.1982165e-05 -595.93886 0 228620 -595.93886 -595.93886 2.5662921e-05 0.00014670336 -6.4673147e-06 -6.3247281e-05 -595.93886 0 Loop time of 1.61846 on 1 procs for 873 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.924032195 -595.938861094 -595.938861094 Force two-norm initial, final = 3.57553 2.82359e-07 Force max component initial, final = 3.47152 2.49431e-07 Final line search alpha, max atom move = 1 2.49431e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 72.25 Neigh | 0.22568 | 0.22568 | 0.22568 | 0.0 | 13.94 Comm | 0.055685 | 0.055685 | 0.055685 | 0.0 | 3.44 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.1666 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228620 -596.18089 -596.18089 -778.96262 147.29445 -36.762968 -2447.4193 -596.18089 0 228700 -596.20212 -596.20212 -1.7324539 9.139003 55.425178 -69.761543 -596.20212 0 228800 -596.20251 -596.20251 -3.0709032 1.0623356 4.8658806 -15.140926 -596.20251 0 228900 -596.20252 -596.20252 -0.37209712 -2.8402056 1.3647649 0.35914933 -596.20252 0 229000 -596.20253 -596.20253 0.86007771 -0.2623718 0.79012882 2.0524761 -596.20253 0 229100 -596.20253 -596.20253 -0.0044635197 -0.010579631 0.0033315882 -0.0061425166 -596.20253 0 229200 -596.20253 -596.20253 -0.00025133824 0.00038496057 0.00019004837 -0.0013290237 -596.20253 0 229240 -596.20253 -596.20253 -8.202078e-05 0.00019815928 -0.00017164499 -0.00027257662 -596.20253 0 Loop time of 1.09344 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.180890375 -596.202526764 -596.202526764 Force two-norm initial, final = 4.28235 9.74307e-07 Force max component initial, final = 4.16135 4.63463e-07 Final line search alpha, max atom move = 1 4.63463e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76027 | 0.76027 | 0.76027 | 0.0 | 69.53 Neigh | 0.19597 | 0.19597 | 0.19597 | 0.0 | 17.92 Comm | 0.043358 | 0.043358 | 0.043358 | 0.0 | 3.97 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.09305 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 195 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229240 -596.48742 -596.48742 -904.39186 139.90992 -31.306679 -2821.7788 -596.48742 0 229300 -596.51573 -596.51573 -5.1686449 21.862537 -148.31519 110.94672 -596.51573 0 229400 -596.51683 -596.51683 -3.3504686 -3.0351936 -5.8740815 -1.1421308 -596.51683 0 229500 -596.51685 -596.51685 -8.7391504 -8.7065063 -19.489387 1.9784418 -596.51685 0 229600 -596.51686 -596.51686 1.720906 6.8997922 0.52704852 -2.2641227 -596.51686 0 229700 -596.51686 -596.51686 0.10130998 -0.11347438 0.14070424 0.27670006 -596.51686 0 229800 -596.51686 -596.51686 0.51146633 0.43656769 0.47422794 0.62360336 -596.51686 0 229900 -596.51686 -596.51686 -0.0072019998 0.02641251 -0.051446133 0.0034276237 -596.51686 0 229987 -596.51686 -596.51686 -0.0057244494 0.021716828 0.0050461131 -0.04393629 -596.51686 0 Loop time of 1.2687 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.487418205 -596.516856882 -596.516856882 Force two-norm initial, final = 4.93506 8.549e-05 Force max component initial, final = 4.7959 7.46747e-05 Final line search alpha, max atom move = 1 7.46747e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92016 | 0.92016 | 0.92016 | 0.0 | 72.53 Neigh | 0.18722 | 0.18722 | 0.18722 | 0.0 | 14.76 Comm | 0.048234 | 0.048234 | 0.048234 | 0.0 | 3.80 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1121 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229987 -596.84406 -596.84406 -1032.1009 99.886021 -29.152176 -3167.0367 -596.84406 0 230000 -596.87487 -596.87487 564.03978 263.59257 265.65603 1162.8707 -596.87487 0 230100 -596.88191 -596.88191 -102.68242 -200.60808 -114.81012 7.3709309 -596.88191 0 230200 -596.88214 -596.88214 11.573923 25.104917 18.377105 -8.7602539 -596.88214 0 230300 -596.88216 -596.88216 1.8305958 0.13124745 3.5588925 1.8016473 -596.88216 0 230400 -596.88216 -596.88216 -5.2230766 -8.1589359 -2.0861947 -5.4240993 -596.88216 0 230500 -596.88216 -596.88216 0.11388279 0.051206939 0.20098089 0.08946054 -596.88216 0 230600 -596.88216 -596.88216 0.21647799 0.16291272 0.28991654 0.19660471 -596.88216 0 230700 -596.88216 -596.88216 -0.042440031 0.0097977473 -0.098387344 -0.038730498 -596.88216 0 230709 -596.88216 -596.88216 -0.004542061 0.00079557535 0.0060911639 -0.020512922 -596.88216 0 Loop time of 1.21346 on 1 procs for 722 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.844061545 -596.882158748 -596.882158748 Force two-norm initial, final = 5.53564 4.69438e-05 Force max component initial, final = 5.38014 3.48479e-05 Final line search alpha, max atom move = 1 3.48479e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86294 | 0.86294 | 0.86294 | 0.0 | 71.11 Neigh | 0.19912 | 0.19912 | 0.19912 | 0.0 | 16.41 Comm | 0.047071 | 0.047071 | 0.047071 | 0.0 | 3.88 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.1034 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230709 -597.24854 -597.24854 -1125.4035 63.037971 2.1041747 -3441.3525 -597.24854 0 230800 -597.29419 -597.29419 -9.0633154 -10.323478 -12.705076 -4.1613926 -597.29419 0 230900 -597.29458 -597.29458 -3.5417406 -1.0422894 -16.222109 6.639177 -597.29458 0 231000 -597.29459 -597.29459 -3.3633681 -1.6717269 -5.7978924 -2.620485 -597.29459 0 231100 -597.29459 -597.29459 -0.32503819 -0.30672984 -0.36236462 -0.30602012 -597.29459 0 231200 -597.29459 -597.29459 -0.1756256 -0.46974874 0.14623979 -0.20336785 -597.29459 0 231300 -597.29459 -597.29459 -0.32713755 -0.38459476 -0.12266053 -0.47415737 -597.29459 0 231400 -597.29459 -597.29459 -0.11336188 -0.25594872 0.033864333 -0.11800125 -597.29459 0 231500 -597.29459 -597.29459 -0.0016210955 -0.014605856 0.016188412 -0.006445843 -597.29459 0 231600 -597.29459 -597.29459 -4.2863584e-05 -2.7381779e-05 -0.0017439444 0.0016427354 -597.29459 0 231700 -597.29459 -597.29459 -0.00042978192 0.00076960107 -0.00082801109 -0.0012309357 -597.29459 0 231786 -597.29459 -597.29459 7.4007006e-08 2.4687468e-07 -3.0061575e-07 2.7576209e-07 -597.29459 0 Loop time of 1.7118 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.24854267 -597.294588846 -597.294588846 Force two-norm initial, final = 6.01485 1.14693e-08 Force max component initial, final = 5.84303 2.92775e-09 Final line search alpha, max atom move = 1 2.92775e-09 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 75.32 Neigh | 0.19968 | 0.19968 | 0.19968 | 0.0 | 11.66 Comm | 0.065191 | 0.065191 | 0.065191 | 0.0 | 3.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.06 Other | | 0.1563 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 205 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231786 -597.69114 -597.69114 -1205.115 -35.022324 37.038615 -3617.3614 -597.69114 0 231800 -597.73437 -597.73437 1027.4373 1665.1601 466.23372 950.91821 -597.73437 0 231900 -597.74263 -597.74263 -211.48928 -489.30808 -195.93286 50.773107 -597.74263 0 232000 -597.74307 -597.74307 4.6294702 -6.6747942 16.168876 4.3943291 -597.74307 0 232100 -597.74308 -597.74308 -1.6213116 -2.5151889 -0.92170114 -1.4270447 -597.74308 0 232200 -597.74308 -597.74308 0.10534515 0.047589992 -0.44062799 0.70907345 -597.74308 0 232300 -597.74308 -597.74308 0.61212278 0.72590503 0.78456779 0.32589552 -597.74308 0 232400 -597.74308 -597.74308 0.44419407 0.77619418 0.16902134 0.3873667 -597.74308 0 232500 -597.74308 -597.74308 -0.012142236 -0.033009172 0.048732887 -0.052150422 -597.74308 0 232600 -597.74308 -597.74308 -8.7615978e-06 7.0442787e-05 -4.4433363e-05 -5.2294217e-05 -597.74308 0 232700 -597.74308 -597.74308 -3.7739105e-05 1.4639574e-05 -7.4651966e-05 -5.3204923e-05 -597.74308 0 232800 -597.74308 -597.74308 -1.7223491e-07 -1.1265404e-07 -8.5125246e-08 -3.1892546e-07 -597.74308 0 232891 -597.74308 -597.74308 7.6176319e-08 2.3927455e-07 6.0201804e-08 -7.0947391e-08 -597.74308 0 Loop time of 1.79187 on 1 procs for 1105 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.691140514 -597.743079224 -597.743079224 Force two-norm initial, final = 6.3239 4.38257e-10 Force max component initial, final = 6.13835 4.05743e-10 Final line search alpha, max atom move = 1 4.05743e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3466 | 1.3466 | 1.3466 | 0.0 | 75.15 Neigh | 0.20328 | 0.20328 | 0.20328 | 0.0 | 11.34 Comm | 0.076488 | 0.076488 | 0.076488 | 0.0 | 4.27 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.06 Other | | 0.1641 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232891 -598.15142 -598.15142 -1225.4489 -157.08216 94.973158 -3614.2376 -598.15142 0 232900 -598.19218 -598.19218 -924.33181 -11.260012 -216.59039 -2545.145 -598.19218 0 233000 -598.20378 -598.20378 -16.128628 -95.199364 4.9247987 41.888681 -598.20378 0 233100 -598.20428 -598.20428 -4.6905211 -14.85425 -1.6266969 2.4093835 -598.20428 0 233200 -598.20429 -598.20429 -1.4259511 -1.6763619 -2.0364053 -0.56508612 -598.20429 0 233300 -598.20429 -598.20429 0.11160313 -0.82130491 0.62685788 0.52925642 -598.20429 0 233400 -598.20429 -598.20429 0.025636407 0.017124871 0.024369333 0.035415018 -598.20429 0 233500 -598.20429 -598.20429 0.0038395688 -0.034247167 0.050376462 -0.0046105887 -598.20429 0 233600 -598.20429 -598.20429 -3.4868173e-05 -0.00018986709 -0.001400204 0.0014854666 -598.20429 0 233700 -598.20429 -598.20429 -4.8014493e-08 5.8640849e-07 7.3177262e-07 -1.4622246e-06 -598.20429 0 233729 -598.20429 -598.20429 9.7099753e-09 2.4490547e-08 1.2097647e-08 -7.4582688e-09 -598.20429 0 Loop time of 1.486 on 1 procs for 838 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.151422486 -598.204290364 -598.204290364 Force two-norm initial, final = 6.3279 2.80502e-10 Force max component initial, final = 6.12944 6.46717e-11 Final line search alpha, max atom move = 1 6.46717e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 70.62 Neigh | 0.24296 | 0.24296 | 0.24296 | 0.0 | 16.35 Comm | 0.057675 | 0.057675 | 0.057675 | 0.0 | 3.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1348 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 240 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233729 -598.59409 -598.59409 -1164.4132 -317.47606 180.57554 -3356.3391 -598.59409 0 233800 -598.63844 -598.63844 -67.478445 -198.09433 46.27498 -50.615984 -598.63844 0 233900 -598.63992 -598.63992 -27.028046 -101.73625 -72.599196 93.251306 -598.63992 0 234000 -598.64005 -598.64005 9.2871522 17.747787 -3.7432771 13.856947 -598.64005 0 234100 -598.64007 -598.64007 1.8660162 1.6901378 0.29431353 3.6135973 -598.64007 0 234200 -598.64007 -598.64007 -0.37798435 -0.80004906 -0.38573731 0.051833325 -598.64007 0 234300 -598.64008 -598.64008 -0.51941772 -1.4388339 -0.64222263 0.52280337 -598.64008 0 234400 -598.64008 -598.64008 0.12135484 -0.5409548 0.36762042 0.53739891 -598.64008 0 234500 -598.64008 -598.64008 0.2879996 0.2460986 0.39032955 0.22757066 -598.64008 0 234600 -598.64008 -598.64008 6.6619608e-05 0.00015392285 0.00010756457 -6.1628594e-05 -598.64008 0 234672 -598.64008 -598.64008 8.4443178e-05 -0.00011222636 0.00033974406 2.5811837e-05 -598.64008 0 Loop time of 2.18849 on 1 procs for 943 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.59409291 -598.640075149 -598.640075149 Force two-norm initial, final = 5.90325 6.18358e-07 Force max component initial, final = 5.68879 5.75541e-07 Final line search alpha, max atom move = 1 5.75541e-07 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5219 | 1.5219 | 1.5219 | 0.0 | 69.54 Neigh | 0.33681 | 0.33681 | 0.33681 | 0.0 | 15.39 Comm | 0.093611 | 0.093611 | 0.093611 | 0.0 | 4.28 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.05 Other | | 0.2348 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 339 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234672 -598.96671 -598.96671 -961.98964 -485.6118 319.88042 -2720.2375 -598.96671 0 234700 -598.99354 -598.99354 134.62457 327.35519 208.48495 -131.96645 -598.99354 0 234800 -598.99661 -598.99661 -26.401354 7.0354607 -101.39737 15.157848 -598.99661 0 234900 -598.99688 -598.99688 -3.3283367 2.7748125 -10.98029 -1.7795321 -598.99688 0 235000 -598.9969 -598.9969 -1.1239489 -3.1276895 0.34769139 -0.59184852 -598.9969 0 235100 -598.9969 -598.9969 1.6932065 0.11170184 1.2130747 3.754843 -598.9969 0 235200 -598.9969 -598.9969 0.58668383 0.60992779 0.64980121 0.5003225 -598.9969 0 235300 -598.9969 -598.9969 0.079904723 0.066064155 0.14738499 0.026265028 -598.9969 0 235400 -598.9969 -598.9969 0.00021961908 0.00083698258 -0.0010989855 0.00092086012 -598.9969 0 235500 -598.9969 -598.9969 -0.0012307241 -0.0012032423 -0.0010293824 -0.0014595477 -598.9969 0 235570 -598.9969 -598.9969 6.9508525e-07 1.1570394e-06 2.9664266e-06 -2.0382103e-06 -598.9969 0 Loop time of 1.68459 on 1 procs for 898 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.966705345 -598.996902403 -598.996902403 Force two-norm initial, final = 4.86207 1.75797e-08 Force max component initial, final = 4.60823 5.02291e-09 Final line search alpha, max atom move = 1 5.02291e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 68.97 Neigh | 0.30571 | 0.30571 | 0.30571 | 0.0 | 18.15 Comm | 0.066907 | 0.066907 | 0.066907 | 0.0 | 3.97 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1488 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52175 ave 52175 max 52175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52175 Ave neighs/atom = 449.784 Neighbor list builds = 280 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235570 -599.20884 -599.20884 -633.88264 -647.71373 478.39686 -1732.3311 -599.20884 0 235600 -599.21971 -599.21971 163.92292 418.22855 -46.151117 119.69134 -599.21971 0 235700 -599.22077 -599.22077 -15.325732 -10.882434 -24.583063 -10.5117 -599.22077 0 235800 -599.22083 -599.22083 -2.8834812 -6.4912179 -0.504692 -1.6545336 -599.22083 0 235900 -599.22083 -599.22083 2.2374916 1.6862191 -0.79254978 5.8188055 -599.22083 0 236000 -599.22083 -599.22083 0.23650008 0.54409659 0.46139113 -0.29598749 -599.22083 0 236076 -599.22083 -599.22083 0.045422636 0.20148307 -0.050233167 -0.014981992 -599.22083 0 Loop time of 1.0292 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.208835231 -599.220829956 -599.220829956 Force two-norm initial, final = 3.32461 0.000362543 Force max component initial, final = 2.93349 0.00034113 Final line search alpha, max atom move = 1 0.00034113 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66921 | 0.66921 | 0.66921 | 0.0 | 65.02 Neigh | 0.22942 | 0.22942 | 0.22942 | 0.0 | 22.29 Comm | 0.0431 | 0.0431 | 0.0431 | 0.0 | 4.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.08679 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 212 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236076 -599.28335 -599.28335 -210.04651 -759.45229 652.94098 -523.62821 -599.28335 0 236100 -599.28439 -599.28439 -1.2162854 65.709787 52.652713 -122.01136 -599.28439 0 236200 -599.28451 -599.28451 0.46043241 -0.69302708 -0.25303923 2.3273636 -599.28451 0 236300 -599.28452 -599.28452 -0.0064975373 0.42445035 -1.2537243 0.80978139 -599.28452 0 236400 -599.28452 -599.28452 -0.013749919 -0.089099933 0.0062760608 0.041574115 -599.28452 0 236500 -599.28452 -599.28452 0.0028492081 0.014377117 0.024979634 -0.030809126 -599.28452 0 236600 -599.28452 -599.28452 -0.010727855 0.025240173 -0.028772418 -0.028651319 -599.28452 0 236700 -599.28452 -599.28452 -0.0028612968 0.00053839945 -0.0037833576 -0.0053389324 -599.28452 0 236800 -599.28452 -599.28452 0.00051336293 0.00043106595 0.00059756174 0.00051146111 -599.28452 0 236900 -599.28452 -599.28452 8.0885128e-08 3.0891881e-06 -1.1961128e-06 -1.65042e-06 -599.28452 0 236928 -599.28452 -599.28452 9.3723469e-07 1.6273312e-06 -4.0336553e-08 1.2247094e-06 -599.28452 0 Loop time of 1.41984 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.283350933 -599.284516342 -599.284516342 Force two-norm initial, final = 1.92584 3.45506e-09 Force max component initial, final = 1.28572 2.75528e-09 Final line search alpha, max atom move = 1 2.75528e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 78.78 Neigh | 0.10704 | 0.10704 | 0.10704 | 0.0 | 7.54 Comm | 0.052287 | 0.052287 | 0.052287 | 0.0 | 3.68 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.1407 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236928 -599.20034 -599.20034 236.14038 -760.40348 772.66883 696.15578 -599.20034 0 237000 -599.20236 -599.20236 -6.7731998 10.137763 1.7620089 -32.219371 -599.20236 0 237100 -599.20241 -599.20241 0.19206903 1.4535365 -0.20189181 -0.67543756 -599.20241 0 237200 -599.20241 -599.20241 -0.010643783 0.14761236 -1.5474069 1.3678632 -599.20241 0 237300 -599.20241 -599.20241 0.32994425 0.54319857 0.24834136 0.19829283 -599.20241 0 237400 -599.20241 -599.20241 0.032884814 0.060899667 0.040705102 -0.0029503271 -599.20241 0 237500 -599.20241 -599.20241 -0.0015548236 0.0003361024 -0.00077141436 -0.0042291588 -599.20241 0 237600 -599.20241 -599.20241 -0.0038799009 -0.0044311108 -0.0044001841 -0.0028084079 -599.20241 0 237700 -599.20241 -599.20241 6.9720341e-08 -1.3054833e-06 -1.1731446e-06 2.687789e-06 -599.20241 0 237755 -599.20241 -599.20241 -4.2636906e-09 3.5161581e-09 -1.2075397e-08 -4.2318331e-09 -599.20241 0 Loop time of 1.41654 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.200340905 -599.202409061 -599.202409061 Force two-norm initial, final = 2.20349 5.31962e-11 Force max component initial, final = 1.30799 2.04393e-11 Final line search alpha, max atom move = 1 2.04393e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 78.66 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 7.66 Comm | 0.051763 | 0.051763 | 0.051763 | 0.0 | 3.65 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.1408 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237755 -598.99341 -598.99341 622.8811 122.55994 36.583346 1709.5 -598.99341 0 237800 -599.00279 -599.00279 12.736071 17.359425 17.062202 3.7865842 -599.00279 0 237900 -599.00347 -599.00347 10.805172 4.8673672 -3.1821346 30.730285 -599.00347 0 238000 -599.00348 -599.00348 1.3601782 -4.3617206 3.4809581 4.9612971 -599.00348 0 238100 -599.00348 -599.00348 0.39410024 0.3744803 0.55696227 0.25085815 -599.00348 0 238200 -599.00348 -599.00348 0.40372377 0.49087811 0.49025846 0.23003475 -599.00348 0 238300 -599.00348 -599.00348 -0.09455034 -0.14408606 -0.28671137 0.14714641 -599.00348 0 238400 -599.00348 -599.00348 0.010983152 0.012174191 0.0068443221 0.013930944 -599.00348 0 238500 -599.00348 -599.00348 -0.004144143 0.0042486604 -0.014872514 -0.0018085751 -599.00348 0 238600 -599.00348 -599.00348 1.9026158e-06 -1.172612e-06 4.007001e-06 2.8734583e-06 -599.00348 0 238700 -599.00348 -599.00348 -1.2613956e-07 -1.7715296e-07 -1.2831723e-07 -7.2948499e-08 -599.00348 0 238775 -599.00348 -599.00348 1.9310134e-08 -2.5627597e-08 3.2671864e-08 5.0886134e-08 -599.00348 0 Loop time of 1.77874 on 1 procs for 1020 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.99340687 -599.003478349 -599.003478349 Force two-norm initial, final = 2.99881 1.13302e-10 Force max component initial, final = 2.89413 8.61436e-11 Final line search alpha, max atom move = 1 8.61436e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 77.25 Neigh | 0.16263 | 0.16263 | 0.16263 | 0.0 | 9.14 Comm | 0.066073 | 0.066073 | 0.066073 | 0.0 | 3.71 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.06 Other | | 0.1746 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238775 -598.77799 -598.77799 655.72779 -635.89957 727.62312 1875.4598 -598.77799 0 238800 -598.78906 -598.78906 131.89709 366.98016 -223.52292 252.23404 -598.78906 0 238900 -598.79022 -598.79022 -18.419795 -6.142936 -46.125378 -2.9910701 -598.79022 0 239000 -598.79023 -598.79023 1.9693106 -7.5982723 1.7124796 11.793725 -598.79023 0 239100 -598.79023 -598.79023 -0.037953989 0.59395457 0.87037368 -1.5781902 -598.79023 0 239200 -598.79023 -598.79023 0.20376572 0.35117115 0.06662697 0.19349905 -598.79023 0 239300 -598.79023 -598.79023 0.25639469 0.74945474 -0.23800595 0.25773529 -598.79023 0 239400 -598.79023 -598.79023 0.044450662 -0.062876746 -0.024075131 0.22030386 -598.79023 0 239473 -598.79023 -598.79023 -0.092878579 0.0091376411 -0.19429631 -0.093477068 -598.79023 0 Loop time of 1.20068 on 1 procs for 698 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.777994883 -598.790233175 -598.790233175 Force two-norm initial, final = 3.66766 0.000426707 Force max component initial, final = 3.1758 0.000329046 Final line search alpha, max atom move = 1 0.000329046 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91127 | 0.91127 | 0.91127 | 0.0 | 75.90 Neigh | 0.12801 | 0.12801 | 0.12801 | 0.0 | 10.66 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 3.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1145 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239473 -598.52668 -598.52668 760.73844 -580.29453 678.15456 2184.3553 -598.52668 0 239500 -598.54123 -598.54123 375.37904 334.54343 421.48358 370.11011 -598.54123 0 239600 -598.54289 -598.54289 -64.142574 16.434572 -110.07376 -98.788533 -598.54289 0 239700 -598.54301 -598.54301 -0.18912405 -3.3731549 8.0340949 -5.2283121 -598.54301 0 239800 -598.54301 -598.54301 -0.94750015 -0.35140506 -0.96960206 -1.5214933 -598.54301 0 239900 -598.54301 -598.54301 -0.67075657 -1.4132153 0.78817037 -1.3872248 -598.54301 0 240000 -598.54301 -598.54301 0.018091206 0.063326841 0.028556171 -0.037609395 -598.54301 0 240100 -598.54301 -598.54301 0.0016619137 0.0075275915 0.010266494 -0.012808345 -598.54301 0 240200 -598.54301 -598.54301 0.00149172 0.0034756131 -0.0019188398 0.0029183866 -598.54301 0 240300 -598.54301 -598.54301 4.948289e-08 -4.7916547e-07 -3.6255799e-07 9.9017212e-07 -598.54301 0 240347 -598.54301 -598.54301 1.4711398e-07 2.7480258e-07 -3.323129e-08 1.9977066e-07 -598.54301 0 Loop time of 1.54409 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.526680847 -598.543009988 -598.543009988 Force two-norm initial, final = 4.11266 5.8793e-10 Force max component initial, final = 3.69976 4.65656e-10 Final line search alpha, max atom move = 1 4.65656e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1651 | 1.1651 | 1.1651 | 0.0 | 75.46 Neigh | 0.16986 | 0.16986 | 0.16986 | 0.0 | 11.00 Comm | 0.059089 | 0.059089 | 0.059089 | 0.0 | 3.83 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1488 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240347 -598.2831 -598.2831 770.66146 -489.48573 593.51667 2207.9534 -598.2831 0 240400 -598.2985 -598.2985 -15.022396 -12.694702 -9.0532689 -23.319218 -598.2985 0 240500 -598.29904 -598.29904 6.395375 13.444598 3.8363826 1.9051444 -598.29904 0 240600 -598.29914 -598.29914 -2.8512165 -1.6218538 -0.85436481 -6.077431 -598.29914 0 240700 -598.29914 -598.29914 2.7041598 6.3378698 0.19667553 1.5779341 -598.29914 0 240800 -598.29914 -598.29914 -0.13488065 -0.20840802 0.044480925 -0.24071485 -598.29914 0 240900 -598.29914 -598.29914 0.00042656608 0.0046041106 0.0021640789 -0.0054884913 -598.29914 0 241000 -598.29914 -598.29914 0.0029483413 0.010588476 0.0030030925 -0.0047465447 -598.29914 0 241002 -598.29914 -598.29914 -0.011838877 -0.014237992 -0.0011862827 -0.020092355 -598.29914 0 Loop time of 1.21157 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.283102211 -598.299140027 -598.299140027 Force two-norm initial, final = 4.07621 4.2883e-05 Force max component initial, final = 3.7408 3.40394e-05 Final line search alpha, max atom move = 1 3.40394e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87402 | 0.87402 | 0.87402 | 0.0 | 72.14 Neigh | 0.17688 | 0.17688 | 0.17688 | 0.0 | 14.60 Comm | 0.047862 | 0.047862 | 0.047862 | 0.0 | 3.95 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.1119 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241002 -598.06904 -598.06904 690.00219 -392.73148 497.2386 1965.4994 -598.06904 0 241100 -598.08177 -598.08177 33.871379 65.355742 -0.83807469 37.09647 -598.08177 0 241200 -598.08182 -598.08182 5.9390245 1.4886962 7.1520919 9.1762855 -598.08182 0 241300 -598.08183 -598.08183 0.072424238 -0.36411383 -0.33606228 0.91744882 -598.08183 0 241400 -598.08183 -598.08183 -0.24521068 -0.044601404 -0.3492828 -0.34174782 -598.08183 0 241500 -598.08183 -598.08183 -0.087634803 -0.060073752 -0.077706587 -0.12512407 -598.08183 0 241600 -598.08183 -598.08183 0.030625251 0.061019648 0.2169213 -0.1860652 -598.08183 0 241700 -598.08183 -598.08183 0.011785639 9.5962819e-05 -0.050140665 0.085401619 -598.08183 0 Loop time of 1.29442 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.069043196 -598.081825464 -598.081825464 Force two-norm initial, final = 3.60257 0.000183322 Force max component initial, final = 3.33099 0.000144727 Final line search alpha, max atom move = 1 0.000144727 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94873 | 0.94873 | 0.94873 | 0.0 | 73.29 Neigh | 0.17178 | 0.17178 | 0.17178 | 0.0 | 13.27 Comm | 0.050386 | 0.050386 | 0.050386 | 0.0 | 3.89 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.1226 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241700 -597.8955 -597.8955 575.92719 -289.23619 392.15458 1624.8632 -597.8955 0 241800 -597.9041 -597.9041 -15.835276 -23.454596 1.9234462 -25.974678 -597.9041 0 241900 -597.90414 -597.90414 -10.550051 11.195653 -23.859707 -18.986099 -597.90414 0 242000 -597.90415 -597.90415 -0.57857171 -0.9028414 -1.4797955 0.64692173 -597.90415 0 242100 -597.90415 -597.90415 0.0010014955 0.04905426 -0.066182799 0.020133025 -597.90415 0 242200 -597.90415 -597.90415 -0.00017442167 -0.00144336 0.00093640394 -1.6308949e-05 -597.90415 0 242300 -597.90415 -597.90415 -0.00028321533 -0.00077813047 0.00024561617 -0.00031713168 -597.90415 0 242400 -597.90415 -597.90415 -6.4647588e-06 -4.6515253e-06 -4.0555748e-06 -1.0687176e-05 -597.90415 0 242496 -597.90415 -597.90415 2.6139867e-08 1.3131336e-07 -2.0320663e-07 1.5031287e-07 -597.90415 0 Loop time of 1.42014 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.895499874 -597.904146968 -597.904146968 Force two-norm initial, final = 2.95849 5.01012e-10 Force max component initial, final = 2.75444 3.4454e-10 Final line search alpha, max atom move = 1 3.4454e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 74.30 Neigh | 0.17423 | 0.17423 | 0.17423 | 0.0 | 12.27 Comm | 0.05502 | 0.05502 | 0.05502 | 0.0 | 3.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.07 Other | | 0.1345 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242496 -597.76853 -597.76853 415.46678 -220.2639 278.90922 1187.755 -597.76853 0 242500 -597.76939 -597.76939 -741.72807 -1236.9235 -1227.8157 239.55497 -597.76939 0 242600 -597.7732 -597.7732 -66.196432 -65.829746 -55.44514 -77.314408 -597.7732 0 242700 -597.77323 -597.77323 0.53628957 1.0543417 0.3485456 0.20598142 -597.77323 0 242800 -597.77323 -597.77323 -1.4446924 0.9425828 -2.0060512 -3.2706088 -597.77323 0 242900 -597.77323 -597.77323 -0.10654601 -0.10403217 -0.17728998 -0.038315884 -597.77323 0 243000 -597.77323 -597.77323 -0.017608516 0.0070843585 0.0054947656 -0.065404673 -597.77323 0 243100 -597.77323 -597.77323 -0.0091888257 0.017045498 -0.01274843 -0.031863546 -597.77323 0 243200 -597.77323 -597.77323 -7.6837937e-05 -0.036484997 0.10660929 -0.070354806 -597.77323 0 243300 -597.77323 -597.77323 1.4071532e-06 2.0510279e-06 2.662392e-06 -4.9196017e-07 -597.77323 0 243400 -597.77323 -597.77323 1.0225876e-07 1.932764e-08 2.1596487e-07 7.1483756e-08 -597.77323 0 243414 -597.77323 -597.77323 -4.364675e-09 -8.260107e-09 -1.89513e-08 1.4117382e-08 -597.77323 0 Loop time of 1.63575 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.768532062 -597.773233646 -597.773233646 Force two-norm initial, final = 2.16278 6.24787e-11 Force max component initial, final = 2.01392 3.2138e-11 Final line search alpha, max atom move = 1 3.2138e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 75.56 Neigh | 0.17585 | 0.17585 | 0.17585 | 0.0 | 10.75 Comm | 0.063376 | 0.063376 | 0.063376 | 0.0 | 3.87 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.07 Other | | 0.1591 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 157 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243414 -597.69038 -597.69038 251.37517 -138.41326 161.97566 730.5631 -597.69038 0 243500 -597.69217 -597.69217 9.0622899 27.460705 11.193006 -11.466841 -597.69217 0 243600 -597.69219 -597.69219 -0.42245564 -0.4437782 -0.34317482 -0.4804139 -597.69219 0 243700 -597.69219 -597.69219 0.45988158 0.5405274 0.23032311 0.60879423 -597.69219 0 243800 -597.69219 -597.69219 -0.016934088 0.016627154 -0.021451053 -0.045978366 -597.69219 0 243900 -597.69219 -597.69219 -0.0018767098 0.0081592757 -0.017413032 0.0036236268 -597.69219 0 244000 -597.69219 -597.69219 -1.6474391e-07 -9.213065e-06 -4.0659605e-06 1.2784794e-05 -597.69219 0 244100 -597.69219 -597.69219 5.9665205e-08 5.185079e-08 2.9673014e-08 9.7471811e-08 -597.69219 0 244101 -597.69219 -597.69219 -4.237408e-08 -4.1726116e-08 -4.7313194e-08 -3.8082932e-08 -597.69219 0 Loop time of 1.19222 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.690382953 -597.692189088 -597.692189088 Force two-norm initial, final = 1.32781 1.91659e-10 Force max component initial, final = 1.23893 8.02438e-11 Final line search alpha, max atom move = 1 8.02438e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89076 | 0.89076 | 0.89076 | 0.0 | 74.71 Neigh | 0.14427 | 0.14427 | 0.14427 | 0.0 | 12.10 Comm | 0.045224 | 0.045224 | 0.045224 | 0.0 | 3.79 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.111 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244101 -597.66215 -597.66215 93.642048 -48.586709 59.833258 269.6796 -597.66215 0 244200 -597.6624 -597.6624 -3.6760771 -3.9665402 -5.8578388 -1.2038521 -597.6624 0 244300 -597.66241 -597.66241 -0.26430091 -0.39009736 0.0072092895 -0.41001467 -597.66241 0 244400 -597.66241 -597.66241 -0.026039522 -0.05486244 0.19014252 -0.21339865 -597.66241 0 244485 -597.66241 -597.66241 -0.06933171 -0.043133487 -0.0580937 -0.10676794 -597.66241 0 Loop time of 0.688728 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.66215463 -597.662405615 -597.662405615 Force two-norm initial, final = 0.489522 0.000220101 Force max component initial, final = 0.457385 0.000181081 Final line search alpha, max atom move = 1 0.000181081 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51044 | 0.51044 | 0.51044 | 0.0 | 74.11 Neigh | 0.087476 | 0.087476 | 0.087476 | 0.0 | 12.70 Comm | 0.026151 | 0.026151 | 0.026151 | 0.0 | 3.80 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Other | | 0.06415 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244485 -597.68378 -597.68378 -73.073211 23.149043 -44.089738 -198.27894 -597.68378 0 244500 -597.68388 -597.68388 -4.3402896 -0.58770258 -1.1072619 -11.325904 -597.68388 0 244600 -597.6839 -597.6839 -0.21525083 -0.21713426 -0.11185384 -0.3167644 -597.6839 0 244700 -597.6839 -597.6839 0.070916114 0.079392002 0.040866231 0.09249011 -597.6839 0 244800 -597.6839 -597.6839 -0.096114211 -0.10442055 -0.0068216825 -0.1771004 -597.6839 0 244900 -597.6839 -597.6839 -0.0027272115 0.0081381476 -0.0013325326 -0.01498725 -597.6839 0 245000 -597.6839 -597.6839 -0.0056710929 -0.008740883 -0.0045102156 -0.0037621801 -597.6839 0 245100 -597.6839 -597.6839 -3.0867354e-05 -6.4495088e-05 -1.268223e-05 -1.5424744e-05 -597.6839 0 245200 -597.6839 -597.6839 -2.2778276e-06 2.7423272e-06 -2.5534495e-05 1.5958685e-05 -597.6839 0 245300 -597.6839 -597.6839 -2.2746931e-09 -9.9467018e-09 -5.3738427e-09 8.4964652e-09 -597.6839 0 245334 -597.6839 -597.6839 -8.7314579e-09 6.0369512e-09 -3.0495448e-08 -1.7358773e-09 -597.6839 0 Loop time of 1.41742 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.6837751 -597.683899726 -597.683899726 Force two-norm initial, final = 0.355612 5.46064e-11 Force max component initial, final = 0.336301 5.17218e-11 Final line search alpha, max atom move = 1 5.17218e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 80.30 Neigh | 0.080797 | 0.080797 | 0.080797 | 0.0 | 5.70 Comm | 0.052488 | 0.052488 | 0.052488 | 0.0 | 3.70 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.1448 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245334 -597.7554 -597.7554 -200.69633 125.81 -116.82522 -611.07378 -597.7554 0 245400 -597.75671 -597.75671 5.156707 4.5802679 5.7176744 5.1721786 -597.75671 0 245500 -597.75676 -597.75676 -0.72327787 -0.85090081 -0.49648677 -0.82244603 -597.75676 0 245600 -597.75676 -597.75676 0.24673488 0.55984629 -0.18689261 0.36725095 -597.75676 0 245700 -597.75676 -597.75676 0.023434288 0.078225217 -0.074671277 0.066748923 -597.75676 0 245777 -597.75676 -597.75676 0.21137169 0.24798385 0.14692295 0.23920827 -597.75676 0 Loop time of 0.809931 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.755402844 -597.756759767 -597.756759767 Force two-norm initial, final = 1.1086 0.000664416 Force max component initial, final = 1.03641 0.000420547 Final line search alpha, max atom move = 1 0.000420547 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61281 | 0.61281 | 0.61281 | 0.0 | 75.66 Neigh | 0.086352 | 0.086352 | 0.086352 | 0.0 | 10.66 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 3.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.07 Other | | 0.07939 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245777 -597.87629 -597.87629 -368.59202 200.01073 -251.5744 -1054.2124 -597.87629 0 245800 -597.87975 -597.87975 0.46367908 -64.528507 90.040025 -24.120481 -597.87975 0 245900 -597.88022 -597.88022 -18.453888 -28.537657 -14.377077 -12.446932 -597.88022 0 246000 -597.88023 -597.88023 -0.28749657 -0.23535033 -0.41702117 -0.2101182 -597.88023 0 246100 -597.88023 -597.88023 0.30290624 0.29937867 0.30284964 0.3064904 -597.88023 0 246200 -597.88023 -597.88023 0.00099911124 -0.0083092151 0.019351732 -0.0080451831 -597.88023 0 246300 -597.88023 -597.88023 0.00011588518 0.00011042114 0.00018710065 5.0133742e-05 -597.88023 0 246329 -597.88023 -597.88023 1.6858323e-05 1.5260759e-05 1.2707947e-05 2.2606264e-05 -597.88023 0 Loop time of 0.989494 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.876288176 -597.880233935 -597.880233935 Force two-norm initial, final = 1.92108 8.97804e-08 Force max component initial, final = 1.78784 3.83385e-08 Final line search alpha, max atom move = 1 3.83385e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69685 | 0.69685 | 0.69685 | 0.0 | 70.43 Neigh | 0.1668 | 0.1668 | 0.1668 | 0.0 | 16.86 Comm | 0.039053 | 0.039053 | 0.039053 | 0.0 | 3.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.08608 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 153 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246329 -598.04355 -598.04355 -494.41489 265.43472 -330.54947 -1418.1299 -598.04355 0 246400 -598.05079 -598.05079 15.299842 -3.4423673 15.963918 33.377974 -598.05079 0 246500 -598.05094 -598.05094 -1.2401015 1.0107308 -3.1673346 -1.5637008 -598.05094 0 246600 -598.05094 -598.05094 2.1743361 0.16348695 2.0558023 4.303719 -598.05094 0 246700 -598.05094 -598.05094 0.061608558 0.065408486 0.064658198 0.054758989 -598.05094 0 246800 -598.05094 -598.05094 -0.0048959981 -0.054757163 -0.022223513 0.062292681 -598.05094 0 246900 -598.05094 -598.05094 -0.00011843444 -0.00034284577 2.6476161e-05 -3.8933702e-05 -598.05094 0 247000 -598.05094 -598.05094 -1.2504792e-05 -1.4835862e-05 -1.0884225e-05 -1.179429e-05 -598.05094 0 247100 -598.05094 -598.05094 7.2186316e-07 6.8494112e-07 4.6237914e-07 1.0182692e-06 -598.05094 0 247123 -598.05094 -598.05094 3.4023943e-07 6.2632676e-07 2.9013479e-07 1.0425674e-07 -598.05094 0 Loop time of 1.45679 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.043549053 -598.050942835 -598.050942835 Force two-norm initial, final = 2.58193 1.18808e-09 Force max component initial, final = 2.40462 1.06173e-09 Final line search alpha, max atom move = 1 1.06173e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 72.83 Neigh | 0.2025 | 0.2025 | 0.2025 | 0.0 | 13.90 Comm | 0.057012 | 0.057012 | 0.057012 | 0.0 | 3.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.06 Other | | 0.1352 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 180 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247123 -598.25156 -598.25156 -603.62567 341.6803 -423.85269 -1728.7046 -598.25156 0 247200 -598.26254 -598.26254 3.8741939 187.36479 -54.388365 -121.35385 -598.26254 0 247300 -598.26281 -598.26281 -5.4064609 -1.8716494 -7.1984371 -7.1492961 -598.26281 0 247400 -598.26281 -598.26281 -0.076525068 -1.0390756 0.97796845 -0.16846807 -598.26281 0 247500 -598.26281 -598.26281 0.0039332862 0.15590299 -0.17345266 0.029349538 -598.26281 0 247600 -598.26281 -598.26281 0.0055801614 0.022015763 0.026867785 -0.032143064 -598.26281 0 247604 -598.26281 -598.26281 -0.014915033 -0.019915237 -0.059196115 0.034366254 -598.26281 0 Loop time of 0.9257 on 1 procs for 481 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.251563538 -598.262808322 -598.262808322 Force two-norm initial, final = 3.16123 0.000148586 Force max component initial, final = 2.93061 0.000100331 Final line search alpha, max atom move = 1 0.000100331 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65992 | 0.65992 | 0.65992 | 0.0 | 71.29 Neigh | 0.1432 | 0.1432 | 0.1432 | 0.0 | 15.47 Comm | 0.036602 | 0.036602 | 0.036602 | 0.0 | 3.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.08528 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247604 -598.49007 -598.49007 -680.12894 410.66276 -514.28974 -1936.7598 -598.49007 0 247700 -598.5043 -598.5043 42.305224 2.4266471 69.570397 54.918627 -598.5043 0 247800 -598.50455 -598.50455 8.6835411 -5.7705789 11.084858 20.736344 -598.50455 0 247900 -598.50456 -598.50456 0.42752003 0.46886781 0.39333302 0.42035925 -598.50456 0 248000 -598.50456 -598.50456 0.95269637 1.3077828 0.44122529 1.109081 -598.50456 0 248100 -598.50456 -598.50456 0.031089022 -0.18684288 0.095529937 0.18458 -598.50456 0 248119 -598.50456 -598.50456 0.01395086 0.0040886949 0.023259262 0.014504622 -598.50456 0 Loop time of 1.04646 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.490070866 -598.504559893 -598.504559893 Force two-norm initial, final = 3.56698 5.74409e-05 Force max component initial, final = 3.28246 3.94113e-05 Final line search alpha, max atom move = 1 3.94113e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.677 | 0.677 | 0.677 | 0.0 | 64.69 Neigh | 0.2397 | 0.2397 | 0.2397 | 0.0 | 22.91 Comm | 0.04306 | 0.04306 | 0.04306 | 0.0 | 4.11 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.06 Other | | 0.08596 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52215 ave 52215 max 52215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52215 Ave neighs/atom = 450.129 Neighbor list builds = 230 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248119 -598.73937 -598.73937 -691.9833 493.6186 -591.17128 -1978.3972 -598.73937 0 248200 -598.75434 -598.75434 -140.197 -332.76366 -55.204391 -32.622961 -598.75434 0 248300 -598.75466 -598.75466 -1.1831491 5.9413625 -15.765679 6.2748698 -598.75466 0 248400 -598.75466 -598.75466 -0.960204 1.8126618 -0.003880244 -4.6893935 -598.75466 0 248500 -598.75467 -598.75467 0.00035383966 0.112645 -0.033366373 -0.078217108 -598.75467 0 248600 -598.75467 -598.75467 0.23606316 -0.1267365 0.67644665 0.15847932 -598.75467 0 248700 -598.75467 -598.75467 -0.17836081 -0.19154859 -0.20827275 -0.13526109 -598.75467 0 248800 -598.75467 -598.75467 -0.035779058 0.14955407 -0.22007109 -0.036820158 -598.75467 0 248900 -598.75467 -598.75467 -0.16156834 -0.045569647 -0.40631049 -0.032824886 -598.75467 0 249000 -598.75467 -598.75467 -0.069370097 -0.083786823 -0.043066413 -0.081257055 -598.75467 0 249100 -598.75467 -598.75467 -0.14099081 -0.13455885 -0.12006009 -0.1683535 -598.75467 0 249200 -598.75467 -598.75467 -0.00033909831 -0.0017693851 3.6909654e-05 0.00071518055 -598.75467 0 249284 -598.75467 -598.75467 -0.00014764045 -1.1243268e-05 -0.00012151731 -0.00031016076 -598.75467 0 Loop time of 2.25532 on 1 procs for 1165 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.739374676 -598.754667151 -598.754667151 Force two-norm initial, final = 3.69952 1.21876e-06 Force max component initial, final = 3.35205 5.25545e-07 Final line search alpha, max atom move = 1 5.25545e-07 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 77.09 Neigh | 0.23505 | 0.23505 | 0.23505 | 0.0 | 10.42 Comm | 0.079113 | 0.079113 | 0.079113 | 0.0 | 3.51 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.06 Other | | 0.2009 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249284 -598.96601 -598.96601 -612.01532 569.26983 -641.55623 -1763.7595 -598.96601 0 249300 -598.97622 -598.97622 -103.4552 210.13659 -553.83162 33.329439 -598.97622 0 249400 -598.9784 -598.9784 -2.322763 -2.6964771 2.0252371 -6.2970489 -598.9784 0 249500 -598.97842 -598.97842 -3.2680438 -0.66903878 -4.0984656 -5.0366271 -598.97842 0 249600 -598.97842 -598.97842 6.4418558 3.2827136 9.7413986 6.3014553 -598.97842 0 249700 -598.97842 -598.97842 -0.038466474 -0.009736352 -0.052454828 -0.053208243 -598.97842 0 249800 -598.97842 -598.97842 0.039698696 -0.030515843 0.077301203 0.072310727 -598.97842 0 249900 -598.97842 -598.97842 0.0082330484 0.0086686639 0.0044213546 0.011609127 -598.97842 0 250000 -598.97842 -598.97842 8.4092511e-05 -0.00019379929 -0.00017127369 0.00061735051 -598.97842 0 250070 -598.97842 -598.97842 -5.596216e-09 -5.9984883e-08 -1.507293e-09 4.4703528e-08 -598.97842 0 Loop time of 1.58314 on 1 procs for 786 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.966014486 -598.978420886 -598.978420886 Force two-norm initial, final = 3.41181 1.28332e-10 Force max component initial, final = 2.98752 1.01559e-10 Final line search alpha, max atom move = 1 1.01559e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 73.91 Neigh | 0.17938 | 0.17938 | 0.17938 | 0.0 | 11.33 Comm | 0.064849 | 0.064849 | 0.064849 | 0.0 | 4.10 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.06 Other | | 0.1678 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250070 -599.12179 -599.12179 -401.0269 624.72676 -661.27334 -1166.5341 -599.12179 0 250100 -599.12706 -599.12706 -3.2128449 12.769238 -92.034224 69.626451 -599.12706 0 250200 -599.12746 -599.12746 -20.110471 -49.064585 10.451754 -21.718582 -599.12746 0 250300 -599.12748 -599.12748 -0.13385631 0.20340606 -0.26507437 -0.33990062 -599.12748 0 250400 -599.12749 -599.12749 0.60431471 0.35291301 -0.32860222 1.7886333 -599.12749 0 250500 -599.12749 -599.12749 0.044287995 0.40709322 0.15633596 -0.4305652 -599.12749 0 250600 -599.12749 -599.12749 -0.1405206 -0.010674651 -0.32369469 -0.087192452 -599.12749 0 250700 -599.12749 -599.12749 -0.0020820328 -0.17935438 -0.21692506 0.39003334 -599.12749 0 250800 -599.12749 -599.12749 -0.037969814 -0.20224449 -0.046049967 0.13438501 -599.12749 0 250812 -599.12749 -599.12749 -0.037586507 0.0090057714 -0.055822247 -0.065943046 -599.12749 0 Loop time of 1.47638 on 1 procs for 742 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.12179186 -599.127485596 -599.127485596 Force two-norm initial, final = 2.5605 0.000172763 Force max component initial, final = 1.97542 0.000111675 Final line search alpha, max atom move = 1 0.000111675 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 72.09 Neigh | 0.20589 | 0.20589 | 0.20589 | 0.0 | 13.95 Comm | 0.049947 | 0.049947 | 0.049947 | 0.0 | 3.38 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.05 Other | | 0.1553 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250812 -599.14961 -599.14961 -55.051531 660.61602 -620.32624 -205.44437 -599.14961 0 250900 -599.14997 -599.14997 -2.8057118 -3.1246857 -2.9743742 -2.3180753 -599.14997 0 251000 -599.14997 -599.14997 0.34383531 0.54950817 1.3472985 -0.86530078 -599.14997 0 251100 -599.14997 -599.14997 0.55333528 0.91641166 -0.25030673 0.99390093 -599.14997 0 251200 -599.14997 -599.14997 0.043312308 0.24906249 0.15899285 -0.27811842 -599.14997 0 251300 -599.14997 -599.14997 0.019517366 0.003547506 0.10291689 -0.047912302 -599.14997 0 251400 -599.14997 -599.14997 0.075783264 0.12810427 0.16716783 -0.067922307 -599.14997 0 251500 -599.14997 -599.14997 0.017116694 -0.041302198 0.055514615 0.037137664 -599.14997 0 251600 -599.14997 -599.14997 -0.013835765 -0.008758102 -0.023590159 -0.0091590353 -599.14997 0 251700 -599.14997 -599.14997 1.0346545e-05 5.9220048e-06 7.4980096e-06 1.7619619e-05 -599.14997 0 251800 -599.14997 -599.14997 -2.2307918e-09 5.9302359e-10 -8.3857963e-09 1.1003974e-09 -599.14997 0 251815 -599.14997 -599.14997 1.7239904e-08 -4.9688692e-10 2.3138185e-08 2.9078412e-08 -599.14997 0 Loop time of 1.7294 on 1 procs for 1003 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.149613932 -599.149973698 -599.149973698 Force two-norm initial, final = 1.57596 6.63949e-11 Force max component initial, final = 1.11852 4.92349e-11 Final line search alpha, max atom move = 1 4.92349e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 81.52 Neigh | 0.063135 | 0.063135 | 0.063135 | 0.0 | 3.65 Comm | 0.065569 | 0.065569 | 0.065569 | 0.0 | 3.79 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.06 Other | | 0.1896 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251815 -599.00935 -599.00935 414.53882 639.84401 -514.6839 1118.4563 -599.00935 0 251900 -599.01386 -599.01386 -16.587246 -56.680637 -27.931049 34.849949 -599.01386 0 252000 -599.01394 -599.01394 5.6619456 7.4860099 -2.100566 11.600393 -599.01394 0 252100 -599.01394 -599.01394 -1.5943618 -1.4718023 -3.022527 -0.288756 -599.01394 0 252200 -599.01395 -599.01395 -0.015249015 -0.035373675 0.083880341 -0.094253711 -599.01395 0 252300 -599.01395 -599.01395 0.0052709175 -0.019099669 0.043799452 -0.0088870303 -599.01395 0 252400 -599.01395 -599.01395 0.064950478 0.051000886 0.052882839 0.090967708 -599.01395 0 252438 -599.01395 -599.01395 0.0036804641 0.035939162 0.0091822515 -0.034080021 -599.01395 0 Loop time of 1.20973 on 1 procs for 623 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.009346275 -599.013945477 -599.013945477 Force two-norm initial, final = 2.40179 0.000112544 Force max component initial, final = 1.89367 6.08515e-05 Final line search alpha, max atom move = 1 6.08515e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86274 | 0.86274 | 0.86274 | 0.0 | 71.32 Neigh | 0.19141 | 0.19141 | 0.19141 | 0.0 | 15.82 Comm | 0.045554 | 0.045554 | 0.045554 | 0.0 | 3.77 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.1091 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252438 -598.70685 -598.70685 894.34038 546.78888 -367.1234 2503.3557 -598.70685 0 252500 -598.72739 -598.72739 -6.6901475 -1.944802 -1.7667168 -16.358924 -598.72739 0 252600 -598.7281 -598.7281 0.65847116 -1.4341538 -2.9350918 6.3446591 -598.7281 0 252700 -598.72811 -598.72811 -0.049553948 1.7671975 1.345179 -3.2610383 -598.72811 0 252800 -598.72811 -598.72811 0.98272151 1.9793677 1.5158606 -0.54706376 -598.72811 0 252900 -598.72811 -598.72811 -0.09097703 0.1474876 -0.038033908 -0.38238478 -598.72811 0 253000 -598.72811 -598.72811 -0.41115403 -0.22402305 0.16465726 -1.1740963 -598.72811 0 253100 -598.72811 -598.72811 -0.078786067 -0.049736212 0.0024546393 -0.18907663 -598.72811 0 253200 -598.72811 -598.72811 -0.049940113 -0.027483219 -0.22191151 0.099574388 -598.72811 0 253300 -598.72811 -598.72811 -0.0039647651 -0.0035431921 -0.002995011 -0.0053560923 -598.72811 0 253325 -598.72811 -598.72811 0.0078507295 0.014439513 0.007694362 0.001418314 -598.72811 0 Loop time of 1.52574 on 1 procs for 887 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.706848457 -598.728107526 -598.728107526 Force two-norm initial, final = 4.52255 3.51317e-05 Force max component initial, final = 4.23909 2.4459e-05 Final line search alpha, max atom move = 1 2.4459e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 76.32 Neigh | 0.15679 | 0.15679 | 0.15679 | 0.0 | 10.28 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 3.79 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.06 Other | | 0.1455 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253325 -598.29579 -598.29579 1272.4324 409.6728 -213.43564 3621.0601 -598.29579 0 253400 -598.33688 -598.33688 -19.528082 29.345782 5.2433515 -93.173379 -598.33688 0 253500 -598.33763 -598.33763 8.5389158 -31.849017 34.749077 22.716688 -598.33763 0 253600 -598.33768 -598.33768 1.6095978 -1.2102598 3.7256759 2.3133775 -598.33768 0 253700 -598.33768 -598.33768 -0.35047039 0.24631422 -0.34725181 -0.95047357 -598.33768 0 253800 -598.33768 -598.33768 -0.087623714 -0.64696707 0.97562772 -0.59153178 -598.33768 0 253900 -598.33768 -598.33768 -0.060794858 -0.074351494 -0.1037348 -0.0042982798 -598.33768 0 253976 -598.33768 -598.33768 -0.057341719 -0.11389505 -0.11533789 0.057207783 -598.33768 0 Loop time of 1.3485 on 1 procs for 651 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.295791044 -598.337683224 -598.337683224 Force two-norm initial, final = 6.38468 0.000306206 Force max component initial, final = 6.13372 0.000195465 Final line search alpha, max atom move = 1 0.000195465 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88051 | 0.88051 | 0.88051 | 0.0 | 65.30 Neigh | 0.30026 | 0.30026 | 0.30026 | 0.0 | 22.27 Comm | 0.055158 | 0.055158 | 0.055158 | 0.0 | 4.09 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.1117 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 272 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253976 -597.84319 -597.84319 1446.9035 212.82903 -110.04758 4237.929 -597.84319 0 254000 -597.8922 -597.8922 88.934461 71.553735 26.590139 168.65951 -597.8922 0 254100 -597.89817 -597.89817 -3.6212304 2.6528722 -7.1905839 -6.3259795 -597.89817 0 254200 -597.89827 -597.89827 -8.897767 -17.696349 -18.602955 9.6060026 -597.89827 0 254300 -597.89827 -597.89827 7.2232242 7.1047425 2.7286285 11.836302 -597.89827 0 254400 -597.89828 -597.89828 -0.48398065 0.86838559 0.093755304 -2.4140829 -597.89828 0 254500 -597.89828 -597.89828 -0.012971892 -0.0031721301 -0.019399006 -0.01634454 -597.89828 0 254547 -597.89828 -597.89828 -0.030551586 -0.082489641 0.055183254 -0.064348373 -597.89828 0 Loop time of 1.20404 on 1 procs for 571 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.843186339 -597.898275627 -597.898275627 Force two-norm initial, final = 7.42575 0.000203186 Force max component initial, final = 7.18195 0.000139885 Final line search alpha, max atom move = 1 0.000139885 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75449 | 0.75449 | 0.75449 | 0.0 | 62.66 Neigh | 0.29965 | 0.29965 | 0.29965 | 0.0 | 24.89 Comm | 0.052947 | 0.052947 | 0.052947 | 0.0 | 4.40 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.09617 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 277 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254547 -597.3978 -597.3978 1477.7548 45.992816 -31.906155 4419.1777 -597.3978 0 254600 -597.45346 -597.45346 -28.074917 -56.063016 -51.209739 23.048004 -597.45346 0 254700 -597.45589 -597.45589 -5.5997373 -6.3157044 -9.8845182 -0.5989893 -597.45589 0 254800 -597.45591 -597.45591 1.0790634 2.0173313 0.30295031 0.91690865 -597.45591 0 254900 -597.45592 -597.45592 -0.29599121 -3.9666784 4.0083554 -0.92965065 -597.45592 0 255000 -597.45592 -597.45592 0.3645323 -0.41590174 0.20501718 1.3044815 -597.45592 0 255100 -597.45592 -597.45592 -0.021926483 -0.099733965 0.032724544 0.0012299727 -597.45592 0 255200 -597.45592 -597.45592 -0.016299115 0.034131872 -0.046393771 -0.036635446 -597.45592 0 255300 -597.45592 -597.45592 0.00093925096 -0.00058640525 0.0032728852 0.00013127289 -597.45592 0 255400 -597.45592 -597.45592 -3.4703847e-05 -2.2798086e-05 -0.00010574575 2.44323e-05 -597.45592 0 255406 -597.45592 -597.45592 -0.00042756539 -0.00097484749 0.00010271001 -0.00041055869 -597.45592 0 Loop time of 1.55797 on 1 procs for 859 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.397798882 -597.455920963 -597.455920963 Force two-norm initial, final = 7.72909 1.81482e-06 Force max component initial, final = 7.49312 1.65408e-06 Final line search alpha, max atom move = 1 1.65408e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1379 | 1.1379 | 1.1379 | 0.0 | 73.04 Neigh | 0.21752 | 0.21752 | 0.21752 | 0.0 | 13.96 Comm | 0.059263 | 0.059263 | 0.059263 | 0.0 | 3.80 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.06 Other | | 0.1421 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 196 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255406 -596.98633 -596.98633 1412.0213 -63.556056 24.103618 4275.5163 -596.98633 0 255500 -597.03916 -597.03916 -109.53533 -158.80608 117.03142 -286.83134 -597.03916 0 255600 -597.03984 -597.03984 -9.2390304 -21.813373 -4.5592903 -1.3444283 -597.03984 0 255700 -597.03987 -597.03987 -4.4602584 -1.4660832 -5.5298878 -6.3848042 -597.03987 0 255800 -597.03988 -597.03988 0.42763344 0.43765357 -0.28202005 1.1272668 -597.03988 0 255900 -597.03988 -597.03988 -0.027650823 0.14567568 -0.17427836 -0.054349783 -597.03988 0 256000 -597.03988 -597.03988 -0.0014443286 0.015656458 0.054253752 -0.074243196 -597.03988 0 256100 -597.03988 -597.03988 0.021385423 0.010931048 0.027754067 0.025471154 -597.03988 0 256200 -597.03988 -597.03988 4.8577186e-06 9.9163937e-06 1.5307362e-05 -1.0650599e-05 -597.03988 0 256300 -597.03988 -597.03988 -9.263271e-09 -1.9469014e-07 -4.1828113e-07 5.8518146e-07 -597.03988 0 256371 -597.03988 -597.03988 1.3005587e-08 1.4784073e-08 2.904724e-08 -4.8145522e-09 -597.03988 0 Loop time of 1.75119 on 1 procs for 965 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.986334869 -597.03987684 -597.03987684 Force two-norm initial, final = 7.47504 5.82328e-11 Force max component initial, final = 7.25363 4.9305e-11 Final line search alpha, max atom move = 1 4.9305e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 73.15 Neigh | 0.24097 | 0.24097 | 0.24097 | 0.0 | 13.76 Comm | 0.066877 | 0.066877 | 0.066877 | 0.0 | 3.82 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.06 Other | | 0.1611 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256371 -596.62083 -596.62083 1276.2296 -140.45869 45.959088 3923.1884 -596.62083 0 256400 -596.66154 -596.66154 28.913152 94.81103 -26.42926 18.357686 -596.66154 0 256500 -596.66565 -596.66565 15.006115 32.966764 -16.152881 28.20446 -596.66565 0 256600 -596.66574 -596.66574 -6.6353803 2.4127994 -7.6209755 -14.697965 -596.66574 0 256700 -596.66574 -596.66574 -0.43881346 -2.8512016 1.0933928 0.44136843 -596.66574 0 256800 -596.66575 -596.66575 1.2630402 1.0682476 0.98096677 1.7399061 -596.66575 0 256900 -596.66575 -596.66575 0.082138353 0.090766408 0.0024696396 0.15317901 -596.66575 0 257000 -596.66575 -596.66575 0.027999331 -0.082161884 0.010752693 0.15540718 -596.66575 0 257100 -596.66575 -596.66575 0.020008161 0.017119135 0.0056030522 0.037302296 -596.66575 0 257200 -596.66575 -596.66575 0.0080338348 0.0081669672 0.0076142188 0.0083203183 -596.66575 0 257300 -596.66575 -596.66575 0.00069218389 0.00079449521 0.00082394069 0.00045811577 -596.66575 0 257400 -596.66575 -596.66575 0.00016300814 -7.031275e-05 0.00095635049 -0.00039701332 -596.66575 0 257499 -596.66575 -596.66575 -5.2970392e-07 -9.8328092e-07 -3.0021481e-07 -3.0561603e-07 -596.66575 0 Loop time of 1.97739 on 1 procs for 1128 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.620832754 -596.665745986 -596.665745986 Force two-norm initial, final = 6.8607 1.82473e-09 Force max component initial, final = 6.65966 1.67017e-09 Final line search alpha, max atom move = 1 1.67017e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 75.57 Neigh | 0.21982 | 0.21982 | 0.21982 | 0.0 | 11.12 Comm | 0.0754 | 0.0754 | 0.0754 | 0.0 | 3.81 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.07 Other | | 0.1863 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257499 -596.30558 -596.30558 1126.1086 -156.68991 55.714829 3479.3008 -596.30558 0 257500 -596.30751 -596.30751 -698.2744 -861.7318 -783.62177 -449.46964 -596.30751 0 257600 -596.34038 -596.34038 69.767745 53.447393 62.832894 93.022947 -596.34038 0 257700 -596.34069 -596.34069 -0.23038716 -0.72454763 1.1559188 -1.1225327 -596.34069 0 257800 -596.3407 -596.3407 -1.8056808 6.2957984 -6.6074903 -5.1053505 -596.3407 0 257900 -596.3407 -596.3407 0.15073011 0.9303145 2.4221378 -2.9002619 -596.3407 0 258000 -596.3407 -596.3407 -0.55856994 -0.72529181 0.12885711 -1.0792751 -596.3407 0 258100 -596.3407 -596.3407 -0.0063325829 0.026105163 0.039420008 -0.08452292 -596.3407 0 258200 -596.3407 -596.3407 0.053768011 0.0085152441 0.075795354 0.076993435 -596.3407 0 258300 -596.3407 -596.3407 0.10222274 0.052873899 0.10282121 0.1509731 -596.3407 0 258400 -596.3407 -596.3407 -0.0035656832 -0.0014673019 0.00079480493 -0.010024553 -596.3407 0 Loop time of 1.61842 on 1 procs for 901 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.305584609 -596.340701468 -596.340701468 Force two-norm initial, final = 6.08424 1.73948e-05 Force max component initial, final = 5.90931 1.70257e-05 Final line search alpha, max atom move = 1 1.70257e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 73.20 Neigh | 0.22238 | 0.22238 | 0.22238 | 0.0 | 13.74 Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 3.90 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.147 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258400 -596.04037 -596.04037 939.01616 -201.89745 56.908591 2962.0373 -596.04037 0 258500 -596.066 -596.066 -30.171483 11.722624 -45.185967 -57.051107 -596.066 0 258600 -596.06608 -596.06608 0.93204258 1.4203625 2.5385846 -1.1628194 -596.06608 0 258700 -596.06608 -596.06608 2.3556861 0.3851398 7.8079935 -1.126075 -596.06608 0 258800 -596.06608 -596.06608 -0.61173505 -2.1486246 1.079219 -0.76579953 -596.06608 0 258900 -596.06608 -596.06608 -0.095049993 -0.11458299 -0.051211187 -0.1193558 -596.06608 0 259000 -596.06608 -596.06608 -0.011381253 -0.013352903 -0.010401747 -0.010389109 -596.06608 0 259100 -596.06608 -596.06608 -0.0025914052 -0.0033662823 -0.0026932121 -0.0017147211 -596.06608 0 259200 -596.06608 -596.06608 1.228292e-07 6.4099296e-07 2.279501e-07 -5.0045546e-07 -596.06608 0 259290 -596.06608 -596.06608 -1.028346e-08 -1.584329e-08 -6.8636775e-09 -8.1434121e-09 -596.06608 0 Loop time of 1.56086 on 1 procs for 890 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.040373917 -596.066084264 -596.066084264 Force two-norm initial, final = 5.1862 3.75128e-11 Force max component initial, final = 5.03323 2.69344e-11 Final line search alpha, max atom move = 1 2.69344e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 74.58 Neigh | 0.18956 | 0.18956 | 0.18956 | 0.0 | 12.14 Comm | 0.060519 | 0.060519 | 0.060519 | 0.0 | 3.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.06 Other | | 0.1456 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259290 -595.82317 -595.82317 768.19267 -183.16683 46.276088 2441.4687 -595.82317 0 259300 -595.83727 -595.83727 -459.65417 -89.189877 -637.45776 -652.31488 -595.83727 0 259400 -595.84073 -595.84073 -4.1375452 15.875332 -28.965031 0.67706272 -595.84073 0 259500 -595.84085 -595.84085 -1.3988061 0.69855332 -0.97729135 -3.9176802 -595.84085 0 259600 -595.84085 -595.84085 0.92140532 -2.459408 3.3844831 1.8391409 -595.84085 0 259700 -595.84085 -595.84085 -0.01590387 0.90573328 -0.098967371 -0.85447752 -595.84085 0 259800 -595.84085 -595.84085 -0.003817831 0.0089522702 -0.023010387 0.0026046235 -595.84085 0 259900 -595.84085 -595.84085 -0.00017245707 -0.0011683304 0.00062326146 2.7697693e-05 -595.84085 0 260000 -595.84085 -595.84085 4.464367e-07 5.627605e-05 -6.0609866e-05 5.6731261e-06 -595.84085 0 260040 -595.84085 -595.84085 1.0577788e-05 9.6746999e-06 -1.6087554e-05 3.8146218e-05 -595.84085 0 Loop time of 1.40276 on 1 procs for 750 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.823168872 -595.840852952 -595.840852952 Force two-norm initial, final = 4.27642 7.42293e-08 Force max component initial, final = 4.1504 6.48471e-08 Final line search alpha, max atom move = 1 6.48471e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 71.84 Neigh | 0.20789 | 0.20789 | 0.20789 | 0.0 | 14.82 Comm | 0.055483 | 0.055483 | 0.055483 | 0.0 | 3.96 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.1306 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260040 -595.65196 -595.65196 589.03811 -176.66198 29.645674 1914.1306 -595.65196 0 260100 -595.66266 -595.66266 -24.914234 -21.602272 -43.176041 -9.9643902 -595.66266 0 260200 -595.66308 -595.66308 -2.2763662 -1.7401878 0.49824635 -5.5871571 -595.66308 0 260300 -595.66308 -595.66308 -0.33559748 -1.8037828 -1.5133924 2.3103827 -595.66308 0 260400 -595.66308 -595.66308 -0.041798002 -0.13088923 0.0086307303 -0.0031355017 -595.66308 0 260480 -595.66308 -595.66308 -0.021876957 -0.028478995 -0.011096317 -0.026055557 -595.66308 0 Loop time of 0.880973 on 1 procs for 440 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.651962565 -595.663081548 -595.663081548 Force two-norm initial, final = 3.35807 9.66438e-05 Force max component initial, final = 3.2551 4.84455e-05 Final line search alpha, max atom move = 1 4.84455e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5984 | 0.5984 | 0.5984 | 0.0 | 67.92 Neigh | 0.16834 | 0.16834 | 0.16834 | 0.0 | 19.11 Comm | 0.035175 | 0.035175 | 0.035175 | 0.0 | 3.99 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.07843 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260480 -595.52487 -595.52487 442.73389 -130.79329 28.358888 1430.6361 -595.52487 0 260500 -595.53028 -595.53028 256.68183 246.57997 414.36933 109.0962 -595.53028 0 260600 -595.53108 -595.53108 5.1733144 5.3072493 5.7682899 4.4444038 -595.53108 0 260700 -595.53112 -595.53112 -1.2439885 -2.6505639 1.5164365 -2.597838 -595.53112 0 260800 -595.53112 -595.53112 0.42272846 -0.0015012956 0.68880634 0.58088033 -595.53112 0 260900 -595.53112 -595.53112 0.19840959 0.38111103 -0.49205612 0.70617387 -595.53112 0 261000 -595.53112 -595.53112 -0.25684803 0.055442256 -0.15494451 -0.67104183 -595.53112 0 261100 -595.53112 -595.53112 0.0046639764 -0.018800485 0.07886374 -0.046071327 -595.53112 0 261200 -595.53112 -595.53112 -0.000133992 -4.0240869e-05 0.00024543434 -0.00060716946 -595.53112 0 261300 -595.53112 -595.53112 -0.00018272525 -0.00024880504 -0.00016239129 -0.00013697941 -595.53112 0 261400 -595.53112 -595.53112 7.2818189e-08 1.1183525e-07 3.3534719e-08 7.3084599e-08 -595.53112 0 261414 -595.53112 -595.53112 -3.886707e-09 -1.9098063e-07 -4.1011662e-08 2.2033217e-07 -595.53112 0 Loop time of 1.61206 on 1 procs for 934 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.524869191 -595.531120715 -595.531120715 Force two-norm initial, final = 2.50899 5.0313e-10 Force max component initial, final = 2.43358 3.74796e-10 Final line search alpha, max atom move = 1 3.74796e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 76.00 Neigh | 0.17028 | 0.17028 | 0.17028 | 0.0 | 10.56 Comm | 0.061582 | 0.061582 | 0.061582 | 0.0 | 3.82 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.06 Other | | 0.1538 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261414 -595.44008 -595.44008 295.34302 -93.776651 26.089417 953.71631 -595.44008 0 261500 -595.44287 -595.44287 1.2813109 48.34373 -42.228296 -2.2715018 -595.44287 0 261600 -595.4429 -595.4429 -1.8703845 -0.049181097 0.049234425 -5.6112069 -595.4429 0 261700 -595.4429 -595.4429 1.7242531 1.0747402 2.992206 1.1058132 -595.4429 0 261800 -595.4429 -595.4429 0.35561121 0.24839516 0.10430227 0.7141362 -595.4429 0 261900 -595.4429 -595.4429 0.09492585 0.29710244 0.33954344 -0.35186833 -595.4429 0 262000 -595.4429 -595.4429 0.21381382 0.33553617 0.28908714 0.016818142 -595.4429 0 262100 -595.4429 -595.4429 -0.00079031105 -0.096233874 -0.022175312 0.11603825 -595.4429 0 262200 -595.4429 -595.4429 0.012005235 0.0092857083 0.012977811 0.013752185 -595.4429 0 262300 -595.4429 -595.4429 8.2152303e-06 3.2601439e-05 -2.0565265e-05 1.2609517e-05 -595.4429 0 262383 -595.4429 -595.4429 1.6190743e-09 -7.9767524e-09 1.8977618e-08 -6.143643e-09 -595.4429 0 Loop time of 1.68352 on 1 procs for 969 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.440084432 -595.442899015 -595.442899015 Force two-norm initial, final = 1.67364 1.01239e-10 Force max component initial, final = 1.62267 3.2293e-11 Final line search alpha, max atom move = 1 3.2293e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 77.74 Neigh | 0.13997 | 0.13997 | 0.13997 | 0.0 | 8.31 Comm | 0.06554 | 0.06554 | 0.06554 | 0.0 | 3.89 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1679 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51860 ave 51860 max 51860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51860 Ave neighs/atom = 447.069 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262383 -595.39643 -595.39643 148.45734 -40.654957 5.4972724 480.52969 -595.39643 0 262400 -595.39707 -595.39707 9.3656811 10.346848 9.1579845 8.5922112 -595.39707 0 262500 -595.39718 -595.39718 -1.3086098 10.993626 -2.6369509 -12.282505 -595.39718 0 262600 -595.39718 -595.39718 -0.001397828 -0.066096889 0.12826712 -0.066363717 -595.39718 0 262700 -595.39718 -595.39718 -0.046092056 0.011038005 -0.065363633 -0.083950539 -595.39718 0 262800 -595.39718 -595.39718 0.007568907 0.016683461 0.01426135 -0.0082380893 -595.39718 0 262900 -595.39718 -595.39718 0.026577068 0.010017431 0.020259547 0.049454225 -595.39718 0 262954 -595.39718 -595.39718 0.018330462 0.016443954 0.010169144 0.028378287 -595.39718 0 Loop time of 0.980994 on 1 procs for 571 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.396434158 -595.397181092 -595.397181092 Force two-norm initial, final = 0.842721 8.14018e-05 Force max component initial, final = 0.817701 4.82905e-05 Final line search alpha, max atom move = 1 4.82905e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7495 | 0.7495 | 0.7495 | 0.0 | 76.40 Neigh | 0.10084 | 0.10084 | 0.10084 | 0.0 | 10.28 Comm | 0.036416 | 0.036416 | 0.036416 | 0.0 | 3.71 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.07 Other | | 0.09343 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262954 -595.39376 -595.39376 23.202889 12.94966 5.4432487 51.215757 -595.39376 0 263000 -595.39377 -595.39377 -0.56609435 -1.0604311 -0.25285141 -0.38500058 -595.39377 0 263100 -595.39377 -595.39377 -0.026916589 0.23073078 0.036277964 -0.34775851 -595.39377 0 263200 -595.39377 -595.39377 -0.025283215 0.00089801136 -0.024428832 -0.052318826 -595.39377 0 263300 -595.39377 -595.39377 -0.040939918 -0.064118442 -0.039522208 -0.019179104 -595.39377 0 263400 -595.39377 -595.39377 -4.8088107e-05 0.0002397236 -0.00033872756 -4.5260362e-05 -595.39377 0 263409 -595.39377 -595.39377 5.4770929e-05 -9.2626806e-06 0.00013225301 4.1322458e-05 -595.39377 0 Loop time of 0.717469 on 1 procs for 455 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.393763779 -595.393770151 -595.393770151 Force two-norm initial, final = 0.0918458 2.70606e-07 Force max component initial, final = 0.0871588 2.2507e-07 Final line search alpha, max atom move = 1 2.2507e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58789 | 0.58789 | 0.58789 | 0.0 | 81.94 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 4.30 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 3.54 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.07 Other | | 0.07273 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263409 -595.43172 -595.43172 -123.56723 33.325494 -4.9356814 -399.09149 -595.43172 0 263500 -595.43222 -595.43222 15.864118 -8.5580913 30.925418 25.225027 -595.43222 0 263600 -595.43223 -595.43223 1.113601 2.2331295 -0.10274657 1.2104199 -595.43223 0 263700 -595.43223 -595.43223 -0.28914656 -0.33720036 -0.39901945 -0.13121988 -595.43223 0 263800 -595.43223 -595.43223 -0.018213036 -0.065865204 -0.03382643 0.045052525 -595.43223 0 263900 -595.43223 -595.43223 0.00032506617 0.00015758243 0.002278017 -0.0014604009 -595.43223 0 264000 -595.43223 -595.43223 3.8674967e-05 4.595419e-05 -6.3006466e-05 0.00013307718 -595.43223 0 264100 -595.43223 -595.43223 -1.8682247e-05 -1.7155795e-06 1.943589e-05 -7.3767051e-05 -595.43223 0 264190 -595.43223 -595.43223 1.1859625e-07 6.8464042e-07 -5.9365066e-07 2.6479898e-07 -595.43223 0 Loop time of 1.31863 on 1 procs for 781 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.431715979 -595.432234441 -595.432234441 Force two-norm initial, final = 0.699187 1.61335e-09 Force max component initial, final = 0.67918 1.16505e-09 Final line search alpha, max atom move = 1 1.16505e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 79.48 Neigh | 0.086399 | 0.086399 | 0.086399 | 0.0 | 6.55 Comm | 0.049945 | 0.049945 | 0.049945 | 0.0 | 3.79 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.07 Other | | 0.1331 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264190 -595.51065 -595.51065 -256.23121 80.524129 -22.914736 -826.30302 -595.51065 0 264200 -595.51237 -595.51237 247.62415 -56.367366 456.43577 342.80405 -595.51237 0 264300 -595.51288 -595.51288 -0.49412597 2.7060177 8.2093608 -12.397756 -595.51288 0 264400 -595.51292 -595.51292 0.86832219 -0.015000178 1.3821093 1.2378574 -595.51292 0 264500 -595.51292 -595.51292 0.37421226 1.0515852 -0.48035444 0.55140607 -595.51292 0 264600 -595.51292 -595.51292 -1.1509931 -0.58940867 -1.4977873 -1.3657833 -595.51292 0 264700 -595.51292 -595.51292 0.0044462255 0.021199239 0.14998135 -0.15784191 -595.51292 0 264800 -595.51292 -595.51292 -3.0963891e-05 -0.00039781489 0.00096354233 -0.00065861911 -595.51292 0 264889 -595.51292 -595.51292 0.00048594546 0.0017359042 -0.0011934084 0.00091534055 -595.51292 0 Loop time of 1.29505 on 1 procs for 699 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.510650752 -595.512920183 -595.512920183 Force two-norm initial, final = 1.44988 3.95324e-06 Force max component initial, final = 1.40612 2.95356e-06 Final line search alpha, max atom move = 1 2.95356e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98508 | 0.98508 | 0.98508 | 0.0 | 76.06 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 9.88 Comm | 0.054931 | 0.054931 | 0.054931 | 0.0 | 4.24 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1261 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51868 ave 51868 max 51868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51868 Ave neighs/atom = 447.138 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264889 -595.63187 -595.63187 -384.90745 107.49404 -20.235926 -1241.9805 -595.63187 0 264900 -595.63601 -595.63601 -134.93842 -19.094029 -350.8182 -34.903027 -595.63601 0 265000 -595.63708 -595.63708 3.9352868 -1.2680806 1.6517623 11.422179 -595.63708 0 265100 -595.63712 -595.63712 -0.77849937 0.096156191 -0.63023731 -1.801417 -595.63712 0 265200 -595.63712 -595.63712 0.045904567 0.011356226 0.045837446 0.08052003 -595.63712 0 265300 -595.63712 -595.63712 -0.012281368 -0.019472335 0.00061191031 -0.017983678 -595.63712 0 265400 -595.63712 -595.63712 -0.00022100593 -0.00028066561 -0.00026483469 -0.00011751748 -595.63712 0 265440 -595.63712 -595.63712 -6.2989279e-06 -3.1880302e-06 -7.8370312e-06 -7.8717222e-06 -595.63712 0 Loop time of 1.14004 on 1 procs for 551 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.63187355 -595.637120366 -595.637120366 Force two-norm initial, final = 2.17703 4.5576e-08 Force max component initial, final = 2.1132 1.33935e-08 Final line search alpha, max atom move = 1 1.33935e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83688 | 0.83688 | 0.83688 | 0.0 | 73.41 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 13.48 Comm | 0.040055 | 0.040055 | 0.040055 | 0.0 | 3.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.06 Other | | 0.1086 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265440 -595.79689 -595.79689 -518.58547 133.68577 -32.746412 -1656.6958 -595.79689 0 265500 -595.80596 -595.80596 8.0603149 25.337274 -64.352456 63.196127 -595.80596 0 265600 -595.80639 -595.80639 -0.3572141 -2.2627217 -0.042812934 1.2338923 -595.80639 0 265700 -595.8064 -595.8064 -0.23361546 -0.40614265 -0.42848338 0.13377964 -595.8064 0 265800 -595.8064 -595.8064 -0.032123849 1.054735 0.95246646 -2.103573 -595.8064 0 265900 -595.8064 -595.8064 -0.30082703 -0.49709962 0.26433286 -0.66971433 -595.8064 0 266000 -595.8064 -595.8064 -0.029600972 -0.058515131 -0.032843058 0.0025552726 -595.8064 0 266100 -595.8064 -595.8064 -0.10048914 0.071205542 -0.14711557 -0.2255574 -595.8064 0 266200 -595.8064 -595.8064 -0.00045940457 -0.002608008 -0.00082794684 0.0020577411 -595.8064 0 266300 -595.8064 -595.8064 -7.2447911e-05 -8.2133596e-05 -4.2940149e-05 -9.2269987e-05 -595.8064 0 266400 -595.8064 -595.8064 -9.5751482e-06 -1.0818142e-05 -3.8722511e-05 2.0815209e-05 -595.8064 0 266489 -595.8064 -595.8064 9.4299209e-08 -4.0908795e-07 7.587597e-08 6.1610961e-07 -595.8064 0 Loop time of 2.10604 on 1 procs for 1049 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.796890882 -595.806396973 -595.806396973 Force two-norm initial, final = 2.90261 1.27403e-09 Force max component initial, final = 2.81825 1.04808e-09 Final line search alpha, max atom move = 1 1.04808e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 74.69 Neigh | 0.22369 | 0.22369 | 0.22369 | 0.0 | 10.62 Comm | 0.07105 | 0.07105 | 0.07105 | 0.0 | 3.37 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.06 Other | | 0.2368 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266489 -596.00778 -596.00778 -640.67358 156.91314 -32.142913 -2046.791 -596.00778 0 266500 -596.01963 -596.01963 -141.05721 26.514686 -346.2029 -103.4834 -596.01963 0 266600 -596.02268 -596.02268 14.712073 -28.636277 46.503083 26.269413 -596.02268 0 266700 -596.02278 -596.02278 0.61433991 1.3942341 -0.12543645 0.57422205 -596.02278 0 266800 -596.02278 -596.02278 0.34671291 0.31587172 0.3152292 0.40903781 -596.02278 0 266900 -596.02278 -596.02278 -0.043575398 -0.043439365 -0.038734911 -0.048551917 -596.02278 0 267000 -596.02278 -596.02278 -0.48711599 -0.87064368 -0.31198383 -0.27872046 -596.02278 0 267100 -596.02278 -596.02278 -0.026081089 -0.0065710304 0.011989327 -0.083661565 -596.02278 0 267151 -596.02278 -596.02278 -0.015326607 -0.0049852316 -0.022870839 -0.01812375 -596.02278 0 Loop time of 1.37878 on 1 procs for 662 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.007778803 -596.022781347 -596.022781347 Force two-norm initial, final = 3.58602 5.3729e-05 Force max component initial, final = 3.48089 3.88835e-05 Final line search alpha, max atom move = 1 3.88835e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98272 | 0.98272 | 0.98272 | 0.0 | 71.27 Neigh | 0.20665 | 0.20665 | 0.20665 | 0.0 | 14.99 Comm | 0.05495 | 0.05495 | 0.05495 | 0.0 | 3.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1335 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267151 -596.26668 -596.26668 -764.86618 164.10343 -25.330815 -2433.3711 -596.26668 0 267200 -596.28698 -596.28698 -23.005444 18.139174 -109.24459 22.089082 -596.28698 0 267300 -596.28822 -596.28822 -8.5119676 -6.8421295 34.329307 -53.02308 -596.28822 0 267400 -596.28828 -596.28828 -5.8087135 10.42369 -6.988436 -20.861394 -596.28828 0 267500 -596.28828 -596.28828 0.75608031 -0.65431251 1.6398962 1.2826572 -596.28828 0 267600 -596.28828 -596.28828 -0.45965795 -1.0838929 0.3136264 -0.60870739 -596.28828 0 267700 -596.28828 -596.28828 0.073000314 0.27579055 0.091982503 -0.14877211 -596.28828 0 267800 -596.28828 -596.28828 -0.0031501271 -0.0058061874 -0.0069100907 0.0032658968 -596.28828 0 267900 -596.28828 -596.28828 0.0087094896 0.00057634751 0.015676381 0.0098757406 -596.28828 0 268000 -596.28828 -596.28828 4.1167658e-07 1.9922741e-06 7.0608853e-06 -7.8181297e-06 -596.28828 0 268100 -596.28828 -596.28828 -4.0136195e-07 1.5553805e-06 -2.6358487e-06 -1.2361766e-07 -596.28828 0 268133 -596.28828 -596.28828 -3.5411258e-08 -1.9491005e-07 1.2957619e-07 -4.0899916e-08 -596.28828 0 Loop time of 1.97504 on 1 procs for 982 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.266684672 -596.288281561 -596.288281561 Force two-norm initial, final = 4.26082 9.20717e-10 Force max component initial, final = 4.1369 3.31211e-10 Final line search alpha, max atom move = 1 3.31211e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4064 | 1.4064 | 1.4064 | 0.0 | 71.21 Neigh | 0.29129 | 0.29129 | 0.29129 | 0.0 | 14.75 Comm | 0.095984 | 0.095984 | 0.095984 | 0.0 | 4.86 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.05 Other | | 0.1801 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268133 -596.5745 -596.5745 -904.85158 146.77652 -45.374829 -2815.9564 -596.5745 0 268200 -596.60311 -596.60311 202.86065 12.261204 346.40968 249.91107 -596.60311 0 268300 -596.60385 -596.60385 -17.172613 48.081767 -72.830831 -26.768776 -596.60385 0 268400 -596.60389 -596.60389 1.1900312 1.0710594 0.83813126 1.6609029 -596.60389 0 268500 -596.60389 -596.60389 0.032734294 0.2181615 -1.0564939 0.93653528 -596.60389 0 268600 -596.60389 -596.60389 -2.2778376 -2.8366537 -0.12697701 -3.8698821 -596.60389 0 268700 -596.60389 -596.60389 -0.10811113 0.1224944 -0.24768362 -0.19914415 -596.60389 0 268800 -596.60389 -596.60389 0.00064667907 0.00049733903 0.00054198196 0.00090071621 -596.60389 0 268900 -596.60389 -596.60389 7.4198794e-05 0.00013206836 2.2897422e-05 6.7630601e-05 -596.60389 0 268911 -596.60389 -596.60389 -2.3042305e-09 1.037734e-08 -1.4878102e-08 -2.4119302e-09 -596.60389 0 Loop time of 1.70203 on 1 procs for 778 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.574503019 -596.603890573 -596.603890573 Force two-norm initial, final = 4.92602 1.21831e-10 Force max component initial, final = 4.78539 2.57699e-11 Final line search alpha, max atom move = 1 2.57699e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 71.24 Neigh | 0.27427 | 0.27427 | 0.27427 | 0.0 | 16.11 Comm | 0.061501 | 0.061501 | 0.061501 | 0.0 | 3.61 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1526 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 236 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268911 -596.93112 -596.93112 -1033.6195 111.37303 -40.423541 -3171.8079 -596.93112 0 269000 -596.96849 -596.96849 -1.1723916 -16.831789 -1.9191829 15.233797 -596.96849 0 269100 -596.9688 -596.9688 -7.0742982 -18.555063 -4.6187298 1.9508988 -596.9688 0 269200 -596.96881 -596.96881 2.1669901 3.8867758 -3.4431081 6.0573025 -596.96881 0 269300 -596.96881 -596.96881 0.13436122 0.031175235 -0.0092462537 0.38115468 -596.96881 0 269400 -596.96881 -596.96881 -0.43707406 -0.93465252 -0.9057001 0.52913044 -596.96881 0 269500 -596.96881 -596.96881 0.13517524 -0.23727936 0.56948528 0.073319803 -596.96881 0 269600 -596.96881 -596.96881 -0.19152564 -0.28610545 -0.1790617 -0.10940976 -596.96881 0 269687 -596.96881 -596.96881 6.7314221e-05 0.00028597095 -8.9042379e-05 5.014092e-06 -596.96881 0 Loop time of 1.49151 on 1 procs for 776 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.931124076 -596.968808596 -596.968808596 Force two-norm initial, final = 5.54279 1.99793e-06 Force max component initial, final = 5.38757 4.85448e-07 Final line search alpha, max atom move = 1 4.85448e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 68.10 Neigh | 0.2846 | 0.2846 | 0.2846 | 0.0 | 19.08 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 3.99 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1307 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 258 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269687 -597.33258 -597.33258 -1121.3754 69.823421 -33.335163 -3400.6144 -597.33258 0 269700 -597.3691 -597.3691 -514.76734 -1026.3896 243.52559 -761.43801 -597.3691 0 269800 -597.37728 -597.37728 -63.049333 -37.375198 -85.365162 -66.407638 -597.37728 0 269900 -597.3776 -597.3776 -15.180716 -6.4713242 -5.6347714 -33.436052 -597.3776 0 270000 -597.37761 -597.37761 -0.51783889 1.2915299 -2.2676527 -0.57739386 -597.37761 0 270100 -597.37761 -597.37761 -0.16593753 0.012492182 -0.37377351 -0.13653126 -597.37761 0 270200 -597.37761 -597.37761 -0.016181641 0.098203974 -0.011116934 -0.13563196 -597.37761 0 270300 -597.37761 -597.37761 0.0049259563 0.0050665672 0.0049561701 0.0047551314 -597.37761 0 270400 -597.37761 -597.37761 -0.00035664947 0.00080937817 -0.00064875972 -0.0012305669 -597.37761 0 270500 -597.37761 -597.37761 -1.1641494e-05 -1.020704e-05 -1.1705331e-05 -1.3012111e-05 -597.37761 0 270553 -597.37761 -597.37761 2.3332957e-07 -1.1410301e-07 4.5912012e-07 3.5497161e-07 -597.37761 0 Loop time of 1.56318 on 1 procs for 866 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.33257577 -597.377614535 -597.377614535 Force two-norm initial, final = 5.94423 1.03574e-09 Force max component initial, final = 5.77316 7.7905e-10 Final line search alpha, max atom move = 1 7.7905e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 70.63 Neigh | 0.25643 | 0.25643 | 0.25643 | 0.0 | 16.40 Comm | 0.06244 | 0.06244 | 0.06244 | 0.0 | 3.99 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1392 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270553 -597.76664 -597.76664 -1174.9862 -11.585183 16.255728 -3529.6292 -597.76664 0 270600 -597.81379 -597.81379 -27.477265 -33.319304 -37.154483 -11.958008 -597.81379 0 270700 -597.81597 -597.81597 20.252818 6.8297871 29.681516 24.247152 -597.81597 0 270800 -597.81602 -597.81602 1.450058 0.80907168 0.51933658 3.0217656 -597.81602 0 270900 -597.81603 -597.81603 -0.27521073 -3.2173957 1.3884712 1.0032923 -597.81603 0 271000 -597.81603 -597.81603 0.20054562 0.14610706 0.23732976 0.21820005 -597.81603 0 271100 -597.81603 -597.81603 0.26109136 0.16275019 0.32173169 0.29879221 -597.81603 0 271200 -597.81603 -597.81603 -0.19982669 -0.00038174683 -0.25461161 -0.34448671 -597.81603 0 271271 -597.81603 -597.81603 0.056522127 0.11894277 -0.0089652932 0.059588903 -597.81603 0 Loop time of 1.46659 on 1 procs for 718 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.766635731 -597.816031675 -597.816031675 Force two-norm initial, final = 6.17045 0.000253049 Force max component initial, final = 5.98881 0.000201675 Final line search alpha, max atom move = 1 0.000201675 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97625 | 0.97625 | 0.97625 | 0.0 | 66.57 Neigh | 0.30023 | 0.30023 | 0.30023 | 0.0 | 20.47 Comm | 0.061119 | 0.061119 | 0.061119 | 0.0 | 4.17 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.128 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 Neighbor list builds = 260 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271271 -598.20875 -598.20875 -1180.3223 -140.73145 64.142787 -3464.3782 -598.20875 0 271300 -598.25348 -598.25348 388.43282 472.36162 735.29487 -42.358034 -598.25348 0 271400 -598.25715 -598.25715 3.529986 -10.221224 40.653975 -19.842794 -598.25715 0 271500 -598.25718 -598.25718 7.9537959 -33.355572 38.627826 18.589135 -598.25718 0 271600 -598.25719 -598.25719 -2.6646879 -2.0701034 -3.8579414 -2.0660189 -598.25719 0 271700 -598.25719 -598.25719 -0.10567165 -0.018895322 -0.041906196 -0.25621344 -598.25719 0 271800 -598.25719 -598.25719 -3.6129142e-05 0.0017224645 0.00075680047 -0.0025876524 -598.25719 0 271900 -598.25719 -598.25719 -0.00072062941 -0.00090830118 -0.00025796425 -0.00099562281 -598.25719 0 272000 -598.25719 -598.25719 -1.1333914e-06 -6.099782e-05 4.865478e-05 8.9428654e-06 -598.25719 0 272100 -598.25719 -598.25719 -3.7262008e-09 -4.523446e-09 -9.6257608e-09 2.9706045e-09 -598.25719 0 272117 -598.25719 -598.25719 -4.364307e-09 -6.8192304e-09 -4.3604363e-09 -1.9132544e-09 -598.25719 0 Loop time of 1.56044 on 1 procs for 846 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.208753809 -598.257186658 -598.257186658 Force two-norm initial, final = 6.064 1.60122e-11 Force max component initial, final = 5.87477 1.15561e-11 Final line search alpha, max atom move = 1 1.15561e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 73.60 Neigh | 0.20137 | 0.20137 | 0.20137 | 0.0 | 12.90 Comm | 0.061444 | 0.061444 | 0.061444 | 0.0 | 3.94 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.148 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272117 -598.61939 -598.61939 -1097.006 -304.28778 147.08365 -3133.8139 -598.61939 0 272200 -598.65765 -598.65765 -14.832463 188.7632 -212.36722 -20.893367 -598.65765 0 272300 -598.65862 -598.65862 -0.10456591 -2.9558145 7.3396345 -4.6975177 -598.65862 0 272400 -598.65866 -598.65866 2.2406812 2.185578 0.18529625 4.3511693 -598.65866 0 272500 -598.65867 -598.65867 -0.15215767 -0.19472124 -0.18580323 -0.075948542 -598.65867 0 272600 -598.65867 -598.65867 -0.32193375 -0.31631401 -0.014913631 -0.63457362 -598.65867 0 272700 -598.65867 -598.65867 -0.086645014 0.013555244 -0.13691569 -0.1365746 -598.65867 0 272800 -598.65867 -598.65867 0.0014790966 0.035454127 -0.014435178 -0.016581659 -598.65867 0 272900 -598.65867 -598.65867 -0.0043595824 0.0020883909 -0.0040186802 -0.011148458 -598.65867 0 272969 -598.65867 -598.65867 0.0035500714 0.0042188539 0.0025785693 0.0038527909 -598.65867 0 Loop time of 1.59755 on 1 procs for 852 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.61938798 -598.658665104 -598.658665104 Force two-norm initial, final = 5.50934 1.23102e-05 Force max component initial, final = 5.3113 7.14625e-06 Final line search alpha, max atom move = 1 7.14625e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 71.58 Neigh | 0.24131 | 0.24131 | 0.24131 | 0.0 | 15.10 Comm | 0.063652 | 0.063652 | 0.063652 | 0.0 | 3.98 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.06 Other | | 0.1479 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272969 -598.94267 -598.94267 -838.86616 -442.39409 290.52207 -2364.7264 -598.94267 0 273000 -598.96317 -598.96317 282.88956 -88.353154 318.81401 618.20783 -598.96317 0 273100 -598.96506 -598.96506 10.157945 19.445887 3.3014933 7.726454 -598.96506 0 273200 -598.96517 -598.96517 -3.1218992 6.0683392 -9.7862594 -5.6477774 -598.96517 0 273300 -598.96517 -598.96517 1.1298881 1.8498346 0.55076644 0.98906322 -598.96517 0 273400 -598.96518 -598.96518 0.88652047 0.5173251 1.184372 0.95786426 -598.96518 0 273500 -598.96518 -598.96518 -0.11276891 -0.085591058 -0.24998521 -0.0027304579 -598.96518 0 273600 -598.96518 -598.96518 -0.086838165 -0.21487068 -0.18936063 0.14371682 -598.96518 0 273700 -598.96518 -598.96518 0.015436124 0.057795348 -0.0059674345 -0.0055195424 -598.96518 0 273800 -598.96518 -598.96518 0.0012560841 0.00087173461 0.0027374025 0.00015911525 -598.96518 0 273897 -598.96518 -598.96518 3.6187272e-06 -2.5417971e-05 6.6222719e-06 2.9651881e-05 -598.96518 0 Loop time of 1.76613 on 1 procs for 928 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.942671101 -598.965175668 -598.965175668 Force two-norm initial, final = 4.23487 7.80885e-08 Force max component initial, final = 4.00591 5.02353e-08 Final line search alpha, max atom move = 1 5.02353e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 71.40 Neigh | 0.26879 | 0.26879 | 0.26879 | 0.0 | 15.22 Comm | 0.072115 | 0.072115 | 0.072115 | 0.0 | 4.08 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.06 Other | | 0.1628 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 240 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273897 -599.12156 -599.12156 -472.87651 -599.9397 460.67313 -1279.363 -599.12156 0 273900 -599.1222 -599.1222 150.20481 588.32793 -601.85108 464.13759 -599.1222 0 274000 -599.12798 -599.12798 1.5825723 -3.992096 12.581031 -3.8412179 -599.12798 0 274100 -599.128 -599.128 -0.73642036 -0.41085338 -0.96620628 -0.83220142 -599.128 0 274200 -599.128 -599.128 -0.6721854 0.0092916174 -0.78588915 -1.2399587 -599.128 0 274300 -599.128 -599.128 0.25414337 0.48917855 0.34595889 -0.072707331 -599.128 0 274400 -599.128 -599.128 0.049562642 -0.099864882 -0.053287035 0.30183984 -599.128 0 274425 -599.128 -599.128 0.059486569 0.090837609 0.095193565 -0.0075714678 -599.128 0 Loop time of 0.98155 on 1 procs for 528 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.121561665 -599.128000549 -599.128000549 Force two-norm initial, final = 2.57948 0.000245877 Force max component initial, final = 2.16653 0.000161153 Final line search alpha, max atom move = 1 0.000161153 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69889 | 0.69889 | 0.69889 | 0.0 | 71.20 Neigh | 0.15103 | 0.15103 | 0.15103 | 0.0 | 15.39 Comm | 0.03911 | 0.03911 | 0.03911 | 0.0 | 3.98 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.09174 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274425 -599.13137 -599.13137 -19.794257 -677.21219 621.90582 -4.0764056 -599.13137 0 274500 -599.13157 -599.13157 -0.042871738 -0.0051719333 -0.037625463 -0.085817817 -599.13157 0 274501 -599.13157 -599.13157 0.0042320905 0.0077613895 -0.0022718903 0.0072067721 -599.13157 0 Loop time of 0.115251 on 1 procs for 76 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.131374665 -599.131569679 -599.131569679 Force two-norm initial, final = 1.55676 4.53531e-05 Force max component initial, final = 1.14661 1.31433e-05 Final line search alpha, max atom move = 1 1.31433e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096455 | 0.096455 | 0.096455 | 0.0 | 83.69 Neigh | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 2.25 Comm | 0.0040534 | 0.0040534 | 0.0040534 | 0.0 | 3.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.07 Other | | 0.01203 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274501 -598.9969 -598.9969 373.16117 -676.14083 703.91461 1091.7097 -598.9969 0 274600 -599.00154 -599.00154 19.333846 17.330902 44.650725 -3.9800884 -599.00154 0 274700 -599.00156 -599.00156 0.86116982 -0.78223758 2.2580067 1.1077404 -599.00156 0 274800 -599.00156 -599.00156 0.52615818 -0.13242795 1.2532658 0.45763671 -599.00156 0 274900 -599.00156 -599.00156 0.64495148 0.96129148 0.87678923 0.096773736 -599.00156 0 275000 -599.00156 -599.00156 0.027779152 0.097408411 0.029790572 -0.043861526 -599.00156 0 275100 -599.00156 -599.00156 0.086772528 0.033338382 -0.062763311 0.28974251 -599.00156 0 275200 -599.00156 -599.00156 -0.00472941 0.16608793 0.0050845252 -0.18536069 -599.00156 0 275300 -599.00156 -599.00156 0.03607551 0.022972728 0.038630332 0.04662347 -599.00156 0 275340 -599.00156 -599.00156 -0.0069939731 -7.6502641e-05 -0.05569381 0.034788393 -599.00156 0 Loop time of 1.43925 on 1 procs for 839 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.996903569 -599.001557261 -599.001557261 Force two-norm initial, final = 2.5292 0.00012732 Force max component initial, final = 1.84839 9.42933e-05 Final line search alpha, max atom move = 1 9.42933e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 77.09 Neigh | 0.13458 | 0.13458 | 0.13458 | 0.0 | 9.35 Comm | 0.054084 | 0.054084 | 0.054084 | 0.0 | 3.76 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.06 Other | | 0.14 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275340 -598.77886 -598.77886 665.01701 136.6895 13.494885 1844.8666 -598.77886 0 275400 -598.79012 -598.79012 -241.73125 -157.6502 -307.07439 -260.46915 -598.79012 0 275500 -598.79038 -598.79038 -7.8314126 2.0344833 -32.956837 7.4281164 -598.79038 0 275600 -598.79039 -598.79039 0.10856066 0.92089003 2.2875846 -2.8827927 -598.79039 0 275700 -598.79039 -598.79039 -1.0122176 -0.97649639 -0.48887498 -1.5712813 -598.79039 0 275800 -598.79039 -598.79039 -0.17018038 -0.63789572 -0.82553533 0.95288991 -598.79039 0 275900 -598.79039 -598.79039 -0.044692855 0.037776612 -0.091091528 -0.080763649 -598.79039 0 276000 -598.79039 -598.79039 -0.01329267 -0.0062360653 -0.011081129 -0.022560817 -598.79039 0 276100 -598.79039 -598.79039 -1.5383754e-06 -2.064232e-05 1.5641596e-05 3.8559815e-07 -598.79039 0 276200 -598.79039 -598.79039 -1.9359266e-08 -2.1874583e-08 -1.8093448e-08 -1.8109766e-08 -598.79039 0 276300 -598.79039 -598.79039 -9.6048884e-09 -5.2054695e-10 -1.9623637e-08 -8.6704816e-09 -598.79039 0 276305 -598.79039 -598.79039 -3.6784314e-09 2.4413126e-09 -3.7645958e-09 -9.7120111e-09 -598.79039 0 Loop time of 1.5268 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.778855046 -598.790392192 -598.790392192 Force two-norm initial, final = 3.23566 2.51461e-11 Force max component initial, final = 3.124 1.64449e-11 Final line search alpha, max atom move = 1 1.64449e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.188 | 1.188 | 1.188 | 0.0 | 77.81 Neigh | 0.13774 | 0.13774 | 0.13774 | 0.0 | 9.02 Comm | 0.0565 | 0.0565 | 0.0565 | 0.0 | 3.70 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.06 Other | | 0.1434 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276305 -598.53255 -598.53255 751.86468 -559.51181 642.72784 2172.378 -598.53255 0 276400 -598.54839 -598.54839 -27.589779 -65.891078 76.409418 -93.287677 -598.54839 0 276500 -598.54853 -598.54853 -4.2359459 -3.4082732 -1.926619 -7.3729456 -598.54853 0 276600 -598.54854 -598.54854 -0.79881437 0.37572814 -2.6869108 -0.085260434 -598.54854 0 276700 -598.54854 -598.54854 -0.009752498 -0.31150709 -0.21131351 0.4935631 -598.54854 0 276800 -598.54854 -598.54854 0.0063971774 0.11639932 0.04687753 -0.14408532 -598.54854 0 276900 -598.54854 -598.54854 0.0058678068 -0.0051842083 -0.033252276 0.056039905 -598.54854 0 277000 -598.54854 -598.54854 -0.0066884659 0.0035336253 0.0037719648 -0.027370988 -598.54854 0 277100 -598.54854 -598.54854 -3.0585358e-05 -0.00020003186 0.00077368598 -0.0006654102 -598.54854 0 277167 -598.54854 -598.54854 -0.00069848748 0.00025347942 0.00029484607 -0.0026437879 -598.54854 0 Loop time of 1.3803 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.532546812 -598.5485374 -598.5485374 Force two-norm initial, final = 4.0661 4.55014e-06 Force max component initial, final = 3.67948 4.47763e-06 Final line search alpha, max atom move = 1 4.47763e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 76.79 Neigh | 0.13865 | 0.13865 | 0.13865 | 0.0 | 10.05 Comm | 0.052369 | 0.052369 | 0.052369 | 0.0 | 3.79 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.07 Other | | 0.1282 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277167 -598.26753 -598.26753 820.26075 -502.29102 598.25897 2364.8143 -598.26753 0 277200 -598.28488 -598.28488 -434.90951 -199.86889 -493.41393 -611.4457 -598.28488 0 277300 -598.28624 -598.28624 -8.7114549 -4.364901 -14.000119 -7.7693445 -598.28624 0 277400 -598.28625 -598.28625 3.3442501 7.2178789 -2.357952 5.1728233 -598.28625 0 277500 -598.28626 -598.28626 0.02872847 0.0017728616 0.049586586 0.034825961 -598.28626 0 277600 -598.28626 -598.28626 0.0036722756 -0.12610481 0.047078853 0.090042779 -598.28626 0 277700 -598.28626 -598.28626 -0.029268913 -0.044080056 0.0045436832 -0.048270367 -598.28626 0 277781 -598.28626 -598.28626 -0.0027460959 0.0094557599 0.018023808 -0.035717855 -598.28626 0 Loop time of 1.04128 on 1 procs for 614 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.267534131 -598.286255514 -598.286255514 Force two-norm initial, final = 4.34639 0.000130621 Force max component initial, final = 4.00654 6.05108e-05 Final line search alpha, max atom move = 1 6.05108e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7626 | 0.7626 | 0.7626 | 0.0 | 73.24 Neigh | 0.14418 | 0.14418 | 0.14418 | 0.0 | 13.85 Comm | 0.040756 | 0.040756 | 0.040756 | 0.0 | 3.91 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.09298 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277781 -598.01896 -598.01896 792.31899 -438.1847 519.48699 2295.6547 -598.01896 0 277800 -598.0337 -598.0337 29.886961 54.302746 21.986819 13.371318 -598.0337 0 277900 -598.03601 -598.03601 3.7313687 -1.8121698 -0.80138685 13.807663 -598.03601 0 278000 -598.03616 -598.03616 -1.1963305 -0.6672874 -0.077751912 -2.843952 -598.03616 0 278100 -598.03616 -598.03616 1.1760008 2.0264673 0.89268703 0.60884813 -598.03616 0 278200 -598.03616 -598.03616 -0.10040524 -0.40562803 0.061124647 0.043287671 -598.03616 0 278300 -598.03616 -598.03616 0.0045208653 -0.041983127 0.013716051 0.041829672 -598.03616 0 278334 -598.03616 -598.03616 -0.0099057061 0.034116293 -0.069967627 0.0061342155 -598.03616 0 Loop time of 1.06378 on 1 procs for 553 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.018959696 -598.036162265 -598.036162265 Force two-norm initial, final = 4.17816 0.000146845 Force max component initial, final = 3.89058 0.000118607 Final line search alpha, max atom move = 1 0.000118607 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.739 | 0.739 | 0.739 | 0.0 | 69.47 Neigh | 0.18885 | 0.18885 | 0.18885 | 0.0 | 17.75 Comm | 0.042394 | 0.042394 | 0.042394 | 0.0 | 3.99 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.09274 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278334 -597.80429 -597.80429 689.11439 -360.51984 420.70456 2007.1584 -597.80429 0 278400 -597.81714 -597.81714 0.16893693 -7.8595237 -3.6984472 12.064782 -597.81714 0 278500 -597.81749 -597.81749 -1.4979092 -5.3801014 8.5312261 -7.6448525 -597.81749 0 278600 -597.81749 -597.81749 1.3970588 0.88417931 1.4204158 1.8865812 -597.81749 0 278700 -597.81749 -597.81749 -0.041361758 0.2069685 -0.78618903 0.45513526 -597.81749 0 278763 -597.81749 -597.81749 -0.017393941 0.0045600532 -0.0043129192 -0.052428958 -597.81749 0 Loop time of 0.759576 on 1 procs for 429 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.804285527 -597.817493383 -597.817493383 Force two-norm initial, final = 3.63531 9.69461e-05 Force max component initial, final = 3.40269 8.88787e-05 Final line search alpha, max atom move = 1 8.88787e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51541 | 0.51541 | 0.51541 | 0.0 | 67.85 Neigh | 0.1523 | 0.1523 | 0.1523 | 0.0 | 20.05 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 4.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.06 Other | | 0.06067 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278763 -597.63218 -597.63218 566.49187 -269.76193 331.95902 1637.2785 -597.63218 0 278800 -597.64036 -597.64036 -16.869116 -0.42492135 -26.317712 -23.864715 -597.64036 0 278900 -597.64091 -597.64091 -2.6047707 2.5394838 -2.5502397 -7.8035561 -597.64091 0 279000 -597.64092 -597.64092 -2.9464483 -4.1234329 -2.7198348 -1.9960772 -597.64092 0 279100 -597.64092 -597.64092 -2.2435553 -0.79981623 -3.6872163 -2.2436334 -597.64092 0 279200 -597.64092 -597.64092 0.047413829 -0.14552013 0.22030595 0.067455667 -597.64092 0 279300 -597.64092 -597.64092 0.16294541 0.0530034 0.27242449 0.16340834 -597.64092 0 279400 -597.64092 -597.64092 -0.171991 -0.10436604 -0.18594397 -0.225663 -597.64092 0 279500 -597.64092 -597.64092 -0.0081856089 -0.03150016 -0.044969185 0.051912518 -597.64092 0 279600 -597.64092 -597.64092 0.0075919119 -0.010055851 0.0099565268 0.02287506 -597.64092 0 279605 -597.64092 -597.64092 -0.025761785 -0.032843673 0.00060240104 -0.045044082 -597.64092 0 Loop time of 1.48815 on 1 procs for 842 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.632184036 -597.640920401 -597.640920401 Force two-norm initial, final = 2.95343 9.54648e-05 Force max component initial, final = 2.7764 7.63816e-05 Final line search alpha, max atom move = 1 7.63816e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 74.79 Neigh | 0.17643 | 0.17643 | 0.17643 | 0.0 | 11.86 Comm | 0.056963 | 0.056963 | 0.056963 | 0.0 | 3.83 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1407 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279605 -597.50699 -597.50699 417.42165 -197.38757 244.81796 1204.8346 -597.50699 0 279700 -597.51168 -597.51168 3.5472246 -15.456977 -15.206642 41.305292 -597.51168 0 279800 -597.51172 -597.51172 -13.480847 -7.0218343 -27.270354 -6.1503528 -597.51172 0 279900 -597.51172 -597.51172 1.0940789 0.86329848 1.1995557 1.2193824 -597.51172 0 280000 -597.51172 -597.51172 -0.10382126 -0.052283985 -0.41231445 0.15313466 -597.51172 0 280100 -597.51172 -597.51172 -0.0084946584 0.066000238 -0.081360525 -0.010123689 -597.51172 0 280200 -597.51172 -597.51172 0.048249614 0.11278697 0.056788503 -0.024826627 -597.51172 0 280299 -597.51172 -597.51172 0.0012915796 -0.0061457943 0.017982506 -0.0079619731 -597.51172 0 Loop time of 1.18226 on 1 procs for 694 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.506989013 -597.511718498 -597.511718498 Force two-norm initial, final = 2.17231 3.7362e-05 Force max component initial, final = 2.04356 3.05054e-05 Final line search alpha, max atom move = 1 3.05054e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8873 | 0.8873 | 0.8873 | 0.0 | 75.05 Neigh | 0.13842 | 0.13842 | 0.13842 | 0.0 | 11.71 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 3.85 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.1101 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280299 -597.4305 -597.4305 250.17339 -119.77628 138.50777 731.78867 -597.4305 0 280300 -597.4306 -597.4306 -158.26466 -220.10704 -148.18072 -106.50622 -597.4306 0 280400 -597.43228 -597.43228 -1.2990545 -6.2814467 -4.9335528 7.317836 -597.43228 0 280500 -597.43229 -597.43229 -1.1437257 -0.86651386 4.2566287 -6.8212919 -597.43229 0 280600 -597.43229 -597.43229 -0.31618511 0.40745558 -1.100336 -0.25567491 -597.43229 0 280700 -597.43229 -597.43229 0.17946272 -1.0541128 1.6257769 -0.033275932 -597.43229 0 280800 -597.43229 -597.43229 0.0026127161 -0.0058932966 0.025086433 -0.011354988 -597.43229 0 280900 -597.43229 -597.43229 -0.00037859057 -0.00032570377 5.9908766e-06 -0.00081605883 -597.43229 0 280945 -597.43229 -597.43229 -6.759094e-05 -0.00037129298 6.3974825e-05 0.00010454534 -597.43229 0 Loop time of 1.08228 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.430504443 -597.432292936 -597.432292936 Force two-norm initial, final = 1.31671 7.25061e-07 Force max component initial, final = 1.24143 6.29949e-07 Final line search alpha, max atom move = 1 6.29949e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81313 | 0.81313 | 0.81313 | 0.0 | 75.13 Neigh | 0.12751 | 0.12751 | 0.12751 | 0.0 | 11.78 Comm | 0.04083 | 0.04083 | 0.04083 | 0.0 | 3.77 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.06 Other | | 0.09997 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280945 -597.40322 -597.40322 88.106573 -51.999374 50.254202 266.06489 -597.40322 0 281000 -597.40345 -597.40345 0.42293129 -5.1744997 4.3829629 2.0603307 -597.40345 0 281100 -597.40346 -597.40346 -0.13256064 -0.28078009 -0.089417202 -0.027484634 -597.40346 0 281200 -597.40346 -597.40346 -1.1067861 -1.3416475 -1.1468508 -0.83186009 -597.40346 0 281292 -597.40346 -597.40346 0.0020946629 0.0016081957 0.0066410273 -0.0019652344 -597.40346 0 Loop time of 0.597596 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.403218578 -597.403459831 -597.403459831 Force two-norm initial, final = 0.481207 1.89842e-05 Force max component initial, final = 0.451407 1.12676e-05 Final line search alpha, max atom move = 1 1.12676e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44671 | 0.44671 | 0.44671 | 0.0 | 74.75 Neigh | 0.07257 | 0.07257 | 0.07257 | 0.0 | 12.14 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.79 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.07 Other | | 0.05521 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281292 -597.42502 -597.42502 -73.855576 21.412418 -39.2415 -203.73765 -597.42502 0 281300 -597.4251 -597.4251 7.2598634 7.9388487 7.9597952 5.8809464 -597.4251 0 281400 -597.42515 -597.42515 1.1268933 1.2658279 0.93043494 1.184417 -597.42515 0 281500 -597.42515 -597.42515 -0.12386125 -0.13452005 -0.13064529 -0.10641842 -597.42515 0 281600 -597.42515 -597.42515 -0.048743765 -0.044434684 -0.030621676 -0.071174935 -597.42515 0 281700 -597.42515 -597.42515 0.020312639 -0.029012174 0.05046383 0.039486261 -597.42515 0 281800 -597.42515 -597.42515 -0.00030901207 -0.0045657309 -0.0018117194 0.005450414 -597.42515 0 281900 -597.42515 -597.42515 -4.4506504e-05 -5.950406e-05 -3.4930819e-05 -3.9084632e-05 -597.42515 0 282000 -597.42515 -597.42515 -1.1642167e-07 -1.084278e-06 3.905224e-06 -3.170211e-06 -597.42515 0 282090 -597.42515 -597.42515 5.5730088e-08 7.9697673e-08 3.906033e-08 4.8432261e-08 -597.42515 0 Loop time of 1.26262 on 1 procs for 798 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.425017317 -597.425147726 -597.425147726 Force two-norm initial, final = 0.362952 1.81921e-10 Force max component initial, final = 0.345676 1.35216e-10 Final line search alpha, max atom move = 1 1.35216e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 80.22 Neigh | 0.078305 | 0.078305 | 0.078305 | 0.0 | 6.20 Comm | 0.046625 | 0.046625 | 0.046625 | 0.0 | 3.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.07 Other | | 0.1237 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282090 -597.49605 -597.49605 -208.464 125.48749 -119.66147 -631.21802 -597.49605 0 282100 -597.49712 -597.49712 -174.84662 -16.942473 -454.93627 -52.661118 -597.49712 0 282200 -597.49744 -597.49744 -22.015451 -42.101086 -20.756906 -3.188361 -597.49744 0 282300 -597.49745 -597.49745 0.2403666 0.43101169 -0.47911834 0.76920646 -597.49745 0 282400 -597.49745 -597.49745 -0.29542253 -0.035330787 -0.94011977 0.089182975 -597.49745 0 282500 -597.49745 -597.49745 0.21652162 0.24624684 0.10812288 0.29519514 -597.49745 0 282600 -597.49745 -597.49745 -0.041655589 -0.094298884 -0.10826194 0.077594059 -597.49745 0 282700 -597.49745 -597.49745 -0.018810932 -0.027308976 0.056719186 -0.085843007 -597.49745 0 282800 -597.49745 -597.49745 0.020504874 0.018441906 0.023123397 0.019949318 -597.49745 0 282827 -597.49745 -597.49745 0.00077771922 0.0038125154 0.021555383 -0.023034741 -597.49745 0 Loop time of 1.22874 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.496050286 -597.497449983 -597.497449983 Force two-norm initial, final = 1.1421 5.72437e-05 Force max component initial, final = 1.07094 3.90815e-05 Final line search alpha, max atom move = 1 3.90815e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92679 | 0.92679 | 0.92679 | 0.0 | 75.43 Neigh | 0.14037 | 0.14037 | 0.14037 | 0.0 | 11.42 Comm | 0.047194 | 0.047194 | 0.047194 | 0.0 | 3.84 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.1134 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282827 -597.61591 -597.61591 -344.56658 191.74706 -185.35909 -1040.0877 -597.61591 0 282900 -597.61975 -597.61975 -13.568273 2.1573103 44.271938 -87.134067 -597.61975 0 283000 -597.61983 -597.61983 -5.4166316 -8.0836869 -4.1874551 -3.9787527 -597.61983 0 283100 -597.61983 -597.61983 0.70959361 1.1548743 -1.0670604 2.0409669 -597.61983 0 283200 -597.61983 -597.61983 0.25641862 0.0074674481 0.56062738 0.20116102 -597.61983 0 283300 -597.61983 -597.61983 0.074839203 -0.0056000666 0.14887591 0.081241766 -597.61983 0 283400 -597.61983 -597.61983 0.0007065297 -0.00082639649 0.0030103382 -6.435265e-05 -597.61983 0 283500 -597.61983 -597.61983 1.6179405e-05 -8.1308617e-06 1.0122635e-05 4.6546442e-05 -597.61983 0 283600 -597.61983 -597.61983 -9.900997e-07 -8.8136675e-07 2.6320979e-06 -4.7210303e-06 -597.61983 0 283687 -597.61983 -597.61983 3.8511506e-09 3.1648738e-09 7.1560082e-09 1.2325699e-09 -597.61983 0 Loop time of 1.45453 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.615912365 -597.619831944 -597.619831944 Force two-norm initial, final = 1.87492 3.16746e-11 Force max component initial, final = 1.76446 1.21382e-11 Final line search alpha, max atom move = 1 1.21382e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 74.92 Neigh | 0.17429 | 0.17429 | 0.17429 | 0.0 | 11.98 Comm | 0.056043 | 0.056043 | 0.056043 | 0.0 | 3.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.06 Other | | 0.1334 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283687 -597.78247 -597.78247 -488.83461 244.44631 -283.71046 -1427.2397 -597.78247 0 283700 -597.78862 -597.78862 143.77448 114.24819 6.8039277 310.27131 -597.78862 0 283800 -597.78999 -597.78999 -52.635893 -69.123685 -27.467709 -61.316285 -597.78999 0 283900 -597.79002 -597.79002 -0.30527105 -0.59993674 0.44920976 -0.76508619 -597.79002 0 284000 -597.79002 -597.79002 0.63725422 0.44266217 0.304358 1.1647425 -597.79002 0 284100 -597.79002 -597.79002 -0.74291435 -0.98083713 -0.60510707 -0.64279887 -597.79002 0 284200 -597.79002 -597.79002 0.23104235 -0.059297404 0.72292516 0.029499288 -597.79002 0 284300 -597.79002 -597.79002 -0.33648837 -0.34617172 -0.36757811 -0.29571527 -597.79002 0 284400 -597.79002 -597.79002 0.45557817 0.47207469 0.42278802 0.47187179 -597.79002 0 284500 -597.79002 -597.79002 0.002659688 0.00077240225 0.0051886595 0.0020180023 -597.79002 0 284528 -597.79002 -597.79002 -0.0089721999 0.015278265 -0.083167835 0.04097297 -597.79002 0 Loop time of 1.39339 on 1 procs for 841 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.782471049 -597.790020353 -597.790020353 Force two-norm initial, final = 2.57624 0.000162463 Force max component initial, final = 2.42088 0.000141042 Final line search alpha, max atom move = 1 0.000141042 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 74.38 Neigh | 0.17691 | 0.17691 | 0.17691 | 0.0 | 12.70 Comm | 0.053908 | 0.053908 | 0.053908 | 0.0 | 3.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.125 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284528 -597.99157 -597.99157 -600.41339 306.08708 -363.92615 -1743.4011 -597.99157 0 284600 -598.00285 -598.00285 26.245037 16.396709 6.7833789 55.555023 -598.00285 0 284700 -598.00316 -598.00316 -2.5741856 16.498974 -10.132892 -14.088638 -598.00316 0 284800 -598.00317 -598.00317 0.2898648 1.2891585 -0.768345 0.34878091 -598.00317 0 284900 -598.00317 -598.00317 0.34599439 0.41136099 0.85789269 -0.23127052 -598.00317 0 285000 -598.00317 -598.00317 -0.010241242 -0.32247121 -0.46623866 0.75798615 -598.00317 0 285100 -598.00317 -598.00317 0.16257929 -0.24463979 -0.03356455 0.76594222 -598.00317 0 285200 -598.00317 -598.00317 0.057898495 -0.22736907 0.12536436 0.2757002 -598.00317 0 285300 -598.00317 -598.00317 0.00093489292 0.0021063356 -0.0023494912 0.0030478344 -598.00317 0 285369 -598.00317 -598.00317 -0.0015308949 -0.012149683 0.0017058005 0.0058511982 -598.00317 0 Loop time of 1.46894 on 1 procs for 841 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.991567448 -598.003167124 -598.003167124 Force two-norm initial, final = 3.15601 2.45127e-05 Force max component initial, final = 2.9565 2.05966e-05 Final line search alpha, max atom move = 1 2.05966e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 72.96 Neigh | 0.19894 | 0.19894 | 0.19894 | 0.0 | 13.54 Comm | 0.068344 | 0.068344 | 0.068344 | 0.0 | 4.65 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.1288 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 194 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285369 -598.23485 -598.23485 -690.64045 369.42967 -445.40261 -1995.9484 -598.23485 0 285400 -598.24875 -598.24875 41.69339 61.485842 17.702749 45.891579 -598.24875 0 285500 -598.25012 -598.25012 -24.794139 -77.548695 -6.7001537 9.8664323 -598.25012 0 285600 -598.25017 -598.25017 -5.6973863 -4.2586774 -11.547743 -1.2857387 -598.25017 0 285700 -598.25018 -598.25018 0.30337573 -2.0992502 2.1218023 0.88757503 -598.25018 0 285800 -598.25018 -598.25018 -0.24062928 -0.073136001 -0.53742944 -0.11132239 -598.25018 0 285900 -598.25018 -598.25018 -0.45927355 -0.56639738 -0.50761769 -0.30380557 -598.25018 0 285986 -598.25018 -598.25018 0.066079222 0.077053007 0.052607958 0.068576699 -598.25018 0 Loop time of 1.15043 on 1 procs for 617 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.234851136 -598.250175787 -598.250175787 Force two-norm initial, final = 3.62759 0.0002484 Force max component initial, final = 3.38385 0.00013058 Final line search alpha, max atom move = 1 0.00013058 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77563 | 0.77563 | 0.77563 | 0.0 | 67.42 Neigh | 0.23137 | 0.23137 | 0.23137 | 0.0 | 20.11 Comm | 0.04663 | 0.04663 | 0.04663 | 0.0 | 4.05 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.09594 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 216 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285986 -598.49617 -598.49617 -727.89264 437.73101 -512.49575 -2108.9132 -598.49617 0 286000 -598.5102 -598.5102 44.089859 90.198376 69.080238 -27.009038 -598.5102 0 286100 -598.51331 -598.51331 -11.342928 -19.925567 3.8762995 -17.979517 -598.51331 0 286200 -598.51336 -598.51336 -1.8320484 -2.0364359 -0.98522775 -2.4744817 -598.51336 0 286300 -598.51336 -598.51336 0.75644572 0.8878185 1.020776 0.36074262 -598.51336 0 286400 -598.51336 -598.51336 -0.7937881 -0.30049274 -1.1661334 -0.91473819 -598.51336 0 286500 -598.51336 -598.51336 0.18606825 0.17731943 0.071881571 0.30900376 -598.51336 0 286600 -598.51336 -598.51336 0.199207 0.20668438 0.33283252 0.058104106 -598.51336 0 286700 -598.51336 -598.51336 0.26900455 0.56084725 0.23691286 0.0092535257 -598.51336 0 286800 -598.51336 -598.51336 0.0032915988 -0.0015607669 0.015651063 -0.0042154995 -598.51336 0 286811 -598.51336 -598.51336 0.0096360088 0.018500938 0.0072693244 0.003137764 -598.51336 0 Loop time of 1.43183 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.496165401 -598.51336492 -598.51336492 Force two-norm initial, final = 3.86193 3.4694e-05 Force max component initial, final = 3.57428 3.1342e-05 Final line search alpha, max atom move = 1 3.1342e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0567 | 1.0567 | 1.0567 | 0.0 | 73.80 Neigh | 0.18975 | 0.18975 | 0.18975 | 0.0 | 13.25 Comm | 0.054623 | 0.054623 | 0.054623 | 0.0 | 3.81 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.07 Other | | 0.1296 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286811 -598.74672 -598.74672 -679.33444 500.14031 -560.54155 -1977.6021 -598.74672 0 286900 -598.76194 -598.76194 59.00677 16.982912 11.888682 148.14872 -598.76194 0 287000 -598.76216 -598.76216 -2.7695486 -0.55510952 -1.1999014 -6.5536349 -598.76216 0 287100 -598.76216 -598.76216 -1.5655446 2.4492221 -1.0057216 -6.1401342 -598.76216 0 287200 -598.76216 -598.76216 0.030404918 -1.055814 1.9648214 -0.81779258 -598.76216 0 287300 -598.76216 -598.76216 -0.034434464 0.91708616 -0.25271841 -0.76767113 -598.76216 0 287400 -598.76216 -598.76216 1.0226176 1.7824938 0.63051879 0.65484025 -598.76216 0 287500 -598.76216 -598.76216 -0.47166216 -0.48263017 -0.17929121 -0.75306512 -598.76216 0 287551 -598.76216 -598.76216 -0.066719966 -0.065094163 -0.091763665 -0.043302069 -598.76216 0 Loop time of 1.3421 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.746722827 -598.762160647 -598.762160647 Force two-norm initial, final = 3.68709 0.00021004 Force max component initial, final = 3.35068 0.000155449 Final line search alpha, max atom move = 1 0.000155449 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93022 | 0.93022 | 0.93022 | 0.0 | 69.31 Neigh | 0.24447 | 0.24447 | 0.24447 | 0.0 | 18.22 Comm | 0.053046 | 0.053046 | 0.053046 | 0.0 | 3.95 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1134 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 235 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287551 -598.94298 -598.94298 -523.44771 535.5446 -583.80132 -1522.0864 -598.94298 0 287600 -598.95175 -598.95175 -131.88478 -37.318277 -215.03812 -143.29794 -598.95175 0 287700 -598.95215 -598.95215 2.9409551 5.6120407 6.8842908 -3.6734663 -598.95215 0 287800 -598.95216 -598.95216 0.39361158 0.38831309 0.39635052 0.39617112 -598.95216 0 287900 -598.95216 -598.95216 0.42061025 0.54958692 0.19953288 0.51271095 -598.95216 0 288000 -598.95216 -598.95216 -0.025038682 0.0032605609 -0.063044954 -0.015331651 -598.95216 0 288100 -598.95216 -598.95216 -0.0039496552 -0.0034294301 -0.0028119412 -0.0056075943 -598.95216 0 288200 -598.95216 -598.95216 6.1853892e-06 2.3720115e-06 1.5168079e-05 1.0160771e-06 -598.95216 0 288203 -598.95216 -598.95216 1.4408873e-06 1.572261e-06 1.5344772e-06 1.2159238e-06 -598.95216 0 Loop time of 1.1234 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.942979143 -598.952159211 -598.952159211 Force two-norm initial, final = 2.98296 6.16593e-09 Force max component initial, final = 2.57815 2.66205e-09 Final line search alpha, max atom move = 1 2.66205e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81356 | 0.81356 | 0.81356 | 0.0 | 72.42 Neigh | 0.16684 | 0.16684 | 0.16684 | 0.0 | 14.85 Comm | 0.043394 | 0.043394 | 0.043394 | 0.0 | 3.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.09878 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288203 -599.02888 -599.02888 -213.58999 566.24313 -550.48651 -656.52658 -599.02888 0 288300 -599.03068 -599.03068 -12.783716 -3.1951043 -9.2316672 -25.924378 -599.03068 0 288400 -599.0307 -599.0307 -0.20041916 -0.24126127 0.32247702 -0.68247322 -599.0307 0 288500 -599.0307 -599.0307 0.15240792 -1.5117274 2.3121122 -0.34316102 -599.0307 0 288600 -599.0307 -599.0307 -0.048359892 -0.41581523 -0.18966319 0.46039874 -599.0307 0 288700 -599.0307 -599.0307 -0.0096129081 -0.012599164 -0.0098843769 -0.0063551836 -599.0307 0 288707 -599.0307 -599.0307 0.00023289062 -0.00021685207 -6.6248137e-05 0.00098177206 -599.0307 0 Loop time of 0.893831 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.028883773 -599.030698768 -599.030698768 Force two-norm initial, final = 1.76346 3.33658e-06 Force max component initial, final = 1.11181 1.66266e-06 Final line search alpha, max atom move = 1 1.66266e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64579 | 0.64579 | 0.64579 | 0.0 | 72.25 Neigh | 0.13107 | 0.13107 | 0.13107 | 0.0 | 14.66 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 3.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.06 Other | | 0.08101 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288707 -598.95623 -598.95623 224.078 548.59294 -460.4799 584.12097 -598.95623 0 288800 -598.95754 -598.95754 -43.331519 -21.50535 -80.066262 -28.422944 -598.95754 0 288900 -598.95756 -598.95756 1.7451179 1.4759448 1.6674274 2.0919814 -598.95756 0 289000 -598.95756 -598.95756 0.42366545 1.5180141 0.26471782 -0.51173555 -598.95756 0 289100 -598.95756 -598.95756 0.25769239 0.16435007 0.037503443 0.57122366 -598.95756 0 289188 -598.95756 -598.95756 0.011857437 -0.045301779 0.12637943 -0.045505343 -598.95756 0 Loop time of 0.844604 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.956228332 -598.957562757 -598.957562757 Force two-norm initial, final = 1.58642 0.000292052 Force max component initial, final = 0.989111 0.000214047 Final line search alpha, max atom move = 1 0.000214047 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60208 | 0.60208 | 0.60208 | 0.0 | 71.29 Neigh | 0.13471 | 0.13471 | 0.13471 | 0.0 | 15.95 Comm | 0.033412 | 0.033412 | 0.033412 | 0.0 | 3.96 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.06 Other | | 0.07383 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289188 -598.71535 -598.71535 707.20636 471.31145 -326.14297 1976.4506 -598.71535 0 289200 -598.72615 -598.72615 -49.384189 -100.89575 -12.052917 -35.203895 -598.72615 0 289300 -598.72877 -598.72877 -10.429089 8.5299248 -21.729189 -18.088001 -598.72877 0 289400 -598.72882 -598.72882 -8.5491773 -2.1021629 -11.988397 -11.556972 -598.72882 0 289500 -598.72883 -598.72883 -2.7944455 -0.21055829 -6.569726 -1.6030523 -598.72883 0 289600 -598.72883 -598.72883 -0.018913648 0.20592073 -0.43453178 0.17187011 -598.72883 0 289700 -598.72883 -598.72883 1.0813761 1.1396352 0.50103188 1.6034612 -598.72883 0 289800 -598.72883 -598.72883 0.0036065937 -0.023871129 -0.045766899 0.080457809 -598.72883 0 289900 -598.72883 -598.72883 0.007906277 0.015894551 0.0054403378 0.0023839417 -598.72883 0 289956 -598.72883 -598.72883 0.0011614361 0.001603795 0.00067782056 0.0012026927 -598.72883 0 Loop time of 1.31257 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.715346008 -598.728827187 -598.728827187 Force two-norm initial, final = 3.5937 3.6027e-06 Force max component initial, final = 3.34706 2.71664e-06 Final line search alpha, max atom move = 1 2.71664e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97132 | 0.97132 | 0.97132 | 0.0 | 74.00 Neigh | 0.16907 | 0.16907 | 0.16907 | 0.0 | 12.88 Comm | 0.05141 | 0.05141 | 0.05141 | 0.0 | 3.92 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1197 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289956 -598.34813 -598.34813 1113.0279 348.24251 -190.78568 3181.6269 -598.34813 0 290000 -598.37946 -598.37946 -828.24675 -1332.0367 -1061.3502 -91.353339 -598.37946 0 290100 -598.38099 -598.38099 -1.6115213 -5.9846694 -0.035429977 1.1855356 -598.38099 0 290200 -598.381 -598.381 0.43224947 6.5506441 -2.7543015 -2.4995942 -598.381 0 290300 -598.381 -598.381 1.7705364 3.2373328 -0.04283834 2.1171149 -598.381 0 290400 -598.381 -598.381 0.41160843 -0.60352565 2.4998259 -0.66147493 -598.381 0 290500 -598.381 -598.381 0.15554662 0.053743422 0.21526229 0.19763415 -598.381 0 290600 -598.381 -598.381 0.13536777 0.13199382 -0.15145155 0.42556105 -598.381 0 290700 -598.381 -598.381 0.021857866 -0.10954989 -0.18201114 0.35713463 -598.381 0 290717 -598.381 -598.381 0.054899436 0.00019182679 0.19752805 -0.033021573 -598.381 0 Loop time of 1.31119 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.348131315 -598.381001964 -598.381001964 Force two-norm initial, final = 5.60869 0.000344525 Force max component initial, final = 5.38938 0.000334738 Final line search alpha, max atom move = 1 0.000334738 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95495 | 0.95495 | 0.95495 | 0.0 | 72.83 Neigh | 0.18693 | 0.18693 | 0.18693 | 0.0 | 14.26 Comm | 0.051415 | 0.051415 | 0.051415 | 0.0 | 3.92 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.06 Other | | 0.1169 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290717 -597.92062 -597.92062 1347.443 176.42646 -73.066545 3938.9692 -597.92062 0 290800 -597.96794 -597.96794 92.561233 109.29867 107.53043 60.854596 -597.96794 0 290900 -597.96866 -597.96866 -123.31349 -152.5207 -106.75333 -110.66644 -597.96866 0 291000 -597.96878 -597.96878 -3.6633412 -5.0225235 -3.2485061 -2.7189939 -597.96878 0 291100 -597.96878 -597.96878 0.25139303 0.33348084 0.082458035 0.3382402 -597.96878 0 291200 -597.96878 -597.96878 0.30802123 -0.011830446 0.82722454 0.10866961 -597.96878 0 291300 -597.96878 -597.96878 0.052573099 0.11357865 -0.015848688 0.05998934 -597.96878 0 291400 -597.96878 -597.96878 0.11232962 -0.067514468 0.21891171 0.1855916 -597.96878 0 291500 -597.96878 -597.96878 -0.017575542 -0.022028833 0.0030351325 -0.033732925 -597.96878 0 291600 -597.96878 -597.96878 -0.0084482631 -0.0077878849 -0.0047613278 -0.012795576 -597.96878 0 291700 -597.96878 -597.96878 -0.032913321 -0.050739235 -0.013214257 -0.034786472 -597.96878 0 291800 -597.96878 -597.96878 0.00013402047 -0.0016349119 0.0015590359 0.00047793735 -597.96878 0 291900 -597.96878 -597.96878 -9.3398358e-08 -2.3160012e-07 2.1418942e-07 -2.6278437e-07 -597.96878 0 292000 -597.96878 -597.96878 1.1892017e-07 1.3672527e-07 1.324735e-07 8.7561739e-08 -597.96878 0 292100 -597.96878 -597.96878 1.9255172e-08 9.1879867e-09 1.6330978e-08 3.2246551e-08 -597.96878 0 292103 -597.96878 -597.96878 1.6922267e-08 3.4104025e-08 2.2607747e-08 -5.9449693e-09 -597.96878 0 Loop time of 2.4678 on 1 procs for 1386 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.920618805 -597.968783517 -597.968783517 Force two-norm initial, final = 6.89925 7.25282e-11 Force max component initial, final = 6.67496 5.78278e-11 Final line search alpha, max atom move = 1 5.78278e-11 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.911 | 1.911 | 1.911 | 0.0 | 77.44 Neigh | 0.22298 | 0.22298 | 0.22298 | 0.0 | 9.04 Comm | 0.090238 | 0.090238 | 0.090238 | 0.0 | 3.66 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.06 Other | | 0.2417 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 200 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292103 -597.4876 -597.4876 1425.2964 26.717217 14.188189 4234.9838 -597.4876 0 292200 -597.54133 -597.54133 34.964519 61.61066 3.4739724 39.808925 -597.54133 0 292300 -597.54148 -597.54148 -6.8270843 -4.2320622 -6.1916535 -10.057537 -597.54148 0 292400 -597.54149 -597.54149 -1.8080467 -2.5977436 1.5434959 -4.3698924 -597.54149 0 292500 -597.54149 -597.54149 -0.052529241 -0.060936033 -0.20064861 0.10399692 -597.54149 0 292600 -597.54149 -597.54149 0.013841493 0.070295526 -0.090890504 0.062119456 -597.54149 0 292700 -597.54149 -597.54149 0.039453418 0.065472937 0.044179274 0.0087080423 -597.54149 0 292800 -597.54149 -597.54149 0.00089068996 0.010175842 -0.0054698265 -0.0020339456 -597.54149 0 292900 -597.54149 -597.54149 0.0031899385 6.8814042e-05 0.0072161294 0.002284872 -597.54149 0 293000 -597.54149 -597.54149 0.00017051424 0.00041879302 -0.00030236991 0.00039511961 -597.54149 0 293100 -597.54149 -597.54149 3.1907052e-06 1.3818729e-06 2.2105603e-05 -1.391536e-05 -597.54149 0 293200 -597.54149 -597.54149 2.6174911e-08 -2.2581268e-07 2.1717448e-07 8.7162934e-08 -597.54149 0 293281 -597.54149 -597.54149 -2.541652e-08 -4.2605823e-09 -6.5329217e-08 -6.6597619e-09 -597.54149 0 Loop time of 2.34458 on 1 procs for 1178 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.487604808 -597.541493048 -597.541493048 Force two-norm initial, final = 7.40677 1.11939e-10 Force max component initial, final = 7.18016 1.10816e-10 Final line search alpha, max atom move = 1 1.10816e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7261 | 1.7261 | 1.7261 | 0.0 | 73.62 Neigh | 0.31324 | 0.31324 | 0.31324 | 0.0 | 13.36 Comm | 0.086918 | 0.086918 | 0.086918 | 0.0 | 3.71 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.06 Other | | 0.2168 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293281 -597.08134 -597.08134 1376.308 -82.541396 45.309126 4166.1562 -597.08134 0 293300 -597.12566 -597.12566 -99.503598 7.1592896 -258.05108 -47.619009 -597.12566 0 293400 -597.13158 -597.13158 -37.704333 -71.400482 -39.589957 -2.1225611 -597.13158 0 293500 -597.13251 -597.13251 -1.5374606 -2.1075358 -0.23185607 -2.2729898 -597.13251 0 293600 -597.13252 -597.13252 4.3292985 6.5459649 2.5553473 3.8865833 -597.13252 0 293700 -597.13252 -597.13252 -0.96411753 1.0828333 0.3563054 -4.3314913 -597.13252 0 293800 -597.13252 -597.13252 0.14075694 0.016446032 0.16172308 0.2441017 -597.13252 0 293900 -597.13252 -597.13252 -0.11014463 -0.065967382 -0.22038714 -0.044079376 -597.13252 0 294000 -597.13252 -597.13252 0.00062802435 0.004045883 0.0072625056 -0.0094243156 -597.13252 0 294100 -597.13252 -597.13252 -0.00029886798 0.00094549562 -0.00041339597 -0.0014287036 -597.13252 0 294200 -597.13252 -597.13252 -4.6740693e-05 0.00013540013 0.00051234245 -0.00078796466 -597.13252 0 294300 -597.13252 -597.13252 -3.1696776e-06 -3.5498872e-05 4.4011148e-05 -1.8021309e-05 -597.13252 0 294400 -597.13252 -597.13252 2.1260889e-07 3.6205456e-07 3.159625e-07 -4.0190396e-08 -597.13252 0 294500 -597.13252 -597.13252 7.879463e-09 1.057134e-08 -1.647255e-08 2.9539599e-08 -597.13252 0 294507 -597.13252 -597.13252 -3.9684717e-09 -4.5547509e-09 -3.3525015e-09 -3.9981627e-09 -597.13252 0 Loop time of 2.07594 on 1 procs for 1226 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.081341667 -597.132521874 -597.132521874 Force two-norm initial, final = 7.28525 1.97665e-11 Force max component initial, final = 7.0673 7.73156e-12 Final line search alpha, max atom move = 1 7.73156e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 76.93 Neigh | 0.20473 | 0.20473 | 0.20473 | 0.0 | 9.86 Comm | 0.075707 | 0.075707 | 0.075707 | 0.0 | 3.65 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.07 Other | | 0.1969 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294507 -596.71687 -596.71687 1258.3581 -155.21724 64.104426 3866.187 -596.71687 0 294600 -596.76026 -596.76026 -174.55437 -49.940819 -168.7341 -304.98819 -596.76026 0 294700 -596.76089 -596.76089 -5.0873995 5.7263334 -10.935128 -10.053404 -596.76089 0 294800 -596.7609 -596.7609 -2.1282913 -3.3926844 -0.81543255 -2.176757 -596.7609 0 294900 -596.7609 -596.7609 0.18668947 -3.6184716 4.8149777 -0.63643765 -596.7609 0 295000 -596.7609 -596.7609 0.043044248 0.038773054 0.038964937 0.051394754 -596.7609 0 295100 -596.7609 -596.7609 -0.0067057149 -0.011162009 -0.0042367664 -0.004718369 -596.7609 0 295200 -596.7609 -596.7609 0.0013129182 0.0013779068 0.0010352909 0.0015255569 -596.7609 0 295246 -596.7609 -596.7609 -0.00014056905 -0.00015188758 -0.00013913812 -0.00013068143 -596.7609 0 Loop time of 1.34412 on 1 procs for 739 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.716868961 -596.760901702 -596.760901702 Force two-norm initial, final = 6.76291 4.15071e-07 Force max component initial, final = 6.56203 2.57957e-07 Final line search alpha, max atom move = 1 2.57957e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9818 | 0.9818 | 0.9818 | 0.0 | 73.04 Neigh | 0.18493 | 0.18493 | 0.18493 | 0.0 | 13.76 Comm | 0.05201 | 0.05201 | 0.05201 | 0.0 | 3.87 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1244 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295246 -596.40141 -596.40141 1119.8126 -167.03857 77.374236 3449.1021 -596.40141 0 295300 -596.43496 -596.43496 213.54001 -26.35488 227.08918 439.88572 -596.43496 0 295400 -596.436 -596.436 46.948015 21.192691 71.017003 48.63435 -596.436 0 295500 -596.43607 -596.43607 4.351827 0.49663253 5.1105696 7.4482788 -596.43607 0 295600 -596.43607 -596.43607 -4.0469562 -6.683724 -3.7698337 -1.687311 -596.43607 0 295700 -596.43607 -596.43607 -0.028714914 -0.33113661 0.17583792 0.069153952 -596.43607 0 295800 -596.43607 -596.43607 0.30507883 0.56738757 0.042404085 0.30544484 -596.43607 0 295900 -596.43607 -596.43607 -0.061032619 -0.22495318 -0.0662834 0.10813873 -596.43607 0 296000 -596.43607 -596.43607 -0.078112762 -0.071428628 -0.11273467 -0.05017499 -596.43607 0 296100 -596.43607 -596.43607 -0.0094717547 -0.009023737 0.099728139 -0.11911967 -596.43607 0 296200 -596.43607 -596.43607 0.043191501 0.045323575 0.09329494 -0.0090440125 -596.43607 0 296300 -596.43607 -596.43607 -0.034767346 -0.073892639 0.017467566 -0.047876965 -596.43607 0 296400 -596.43607 -596.43607 0.00096934262 0.00074582736 0.0013122163 0.00084998417 -596.43607 0 296466 -596.43607 -596.43607 -2.9097729e-06 -2.3132753e-05 5.3531051e-06 9.0503289e-06 -596.43607 0 Loop time of 2.12561 on 1 procs for 1220 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.401405047 -596.436070634 -596.436070634 Force two-norm initial, final = 6.03338 7.29939e-08 Force max component initial, final = 5.85723 3.93052e-08 Final line search alpha, max atom move = 1 3.93052e-08 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 78.01 Neigh | 0.18406 | 0.18406 | 0.18406 | 0.0 | 8.66 Comm | 0.080225 | 0.080225 | 0.080225 | 0.0 | 3.77 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.06 Other | | 0.2015 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296466 -596.13513 -596.13513 934.67021 -209.73399 73.521203 2940.2234 -596.13513 0 296500 -596.15845 -596.15845 -51.315107 20.939716 64.609927 -239.49497 -596.15845 0 296600 -596.1606 -596.1606 36.882831 27.871004 34.902626 47.874863 -596.1606 0 296700 -596.16065 -596.16065 -0.92413829 -0.64385998 -0.55444863 -1.5741063 -596.16065 0 296800 -596.16065 -596.16065 0.48628791 0.43658243 0.78747511 0.23480618 -596.16065 0 296900 -596.16065 -596.16065 -0.051328096 -0.090579678 0.083491327 -0.14689594 -596.16065 0 297000 -596.16065 -596.16065 0.00609302 0.011426671 7.1207816e-05 0.006781181 -596.16065 0 297100 -596.16065 -596.16065 0.00083774894 2.7128573e-05 0.00029872395 0.0021873943 -596.16065 0 297134 -596.16065 -596.16065 2.3365625e-05 0.00014083087 -8.2652314e-05 1.1918319e-05 -596.16065 0 Loop time of 1.24554 on 1 procs for 668 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.135133222 -596.160651519 -596.160651519 Force two-norm initial, final = 5.15062 3.06002e-07 Force max component initial, final = 4.99545 2.39385e-07 Final line search alpha, max atom move = 1 2.39385e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8747 | 0.8747 | 0.8747 | 0.0 | 70.23 Neigh | 0.21011 | 0.21011 | 0.21011 | 0.0 | 16.87 Comm | 0.04982 | 0.04982 | 0.04982 | 0.0 | 4.00 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.07 Other | | 0.1098 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297134 -595.91654 -595.91654 757.64701 -203.51194 52.837458 2423.6155 -595.91654 0 297200 -595.9337 -595.9337 5.6739492 -9.4953392 4.4298036 22.087383 -595.9337 0 297300 -595.93415 -595.93415 -0.98887353 -1.0892512 -3.4647444 1.587375 -595.93415 0 297400 -595.93416 -595.93416 -0.30256392 -0.30410648 -0.021925566 -0.58165973 -595.93416 0 297500 -595.93416 -595.93416 1.2114333 1.7998733 4.1066974 -2.2722709 -595.93416 0 297600 -595.93416 -595.93416 0.06792719 0.10837706 0.012800305 0.0826042 -595.93416 0 297700 -595.93416 -595.93416 -0.003603995 -0.0072451719 -9.4240635e-05 -0.0034725724 -595.93416 0 297800 -595.93416 -595.93416 -6.8854652e-05 -0.0003987948 0.0040642896 -0.0038720588 -595.93416 0 297900 -595.93416 -595.93416 1.2406365e-07 -5.7076079e-07 -2.13574e-06 3.0786918e-06 -595.93416 0 297920 -595.93416 -595.93416 3.5048293e-07 1.9537571e-06 1.4574098e-06 -2.3597181e-06 -595.93416 0 Loop time of 1.41025 on 1 procs for 786 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.916535457 -595.934158093 -595.934158093 Force two-norm initial, final = 4.24932 5.782e-09 Force max component initial, final = 4.11945 4.01083e-09 Final line search alpha, max atom move = 1 4.01083e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0398 | 1.0398 | 1.0398 | 0.0 | 73.73 Neigh | 0.18255 | 0.18255 | 0.18255 | 0.0 | 12.94 Comm | 0.054657 | 0.054657 | 0.054657 | 0.0 | 3.88 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.07 Other | | 0.1321 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297920 -595.74419 -595.74419 596.14366 -175.6727 48.075937 1916.0277 -595.74419 0 298000 -595.75509 -595.75509 -16.544261 26.350928 -22.385521 -53.59819 -595.75509 0 298100 -595.75533 -595.75533 3.1916954 2.7182014 4.8117817 2.0451029 -595.75533 0 298200 -595.75534 -595.75534 -1.9099272 0.68319779 -1.6682974 -4.7446821 -595.75534 0 298300 -595.75534 -595.75534 1.0718854 -0.45968243 0.25169316 3.4236456 -595.75534 0 298400 -595.75534 -595.75534 0.15829294 0.14134596 0.095340189 0.23819268 -595.75534 0 298500 -595.75534 -595.75534 -0.29974302 -0.39394828 -0.16062402 -0.34465676 -595.75534 0 298600 -595.75534 -595.75534 0.024318844 0.086425809 -0.11045091 0.096981636 -595.75534 0 298700 -595.75534 -595.75534 0.0093254363 0.0036199238 0.019123903 0.0052324819 -595.75534 0 298800 -595.75534 -595.75534 0.00031766582 0.00035312914 -0.00045773116 0.0010575995 -595.75534 0 298900 -595.75534 -595.75534 1.5004249e-05 -2.7307602e-05 6.9582535e-05 2.7378147e-06 -595.75534 0 299000 -595.75534 -595.75534 1.5447094e-06 3.0669489e-06 -2.154027e-05 2.3107449e-05 -595.75534 0 299044 -595.75534 -595.75534 1.3228352e-07 2.5411878e-07 3.5434754e-07 -2.1161577e-07 -595.75534 0 Loop time of 1.94953 on 1 procs for 1124 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.744185878 -595.75533635 -595.75533635 Force two-norm initial, final = 3.36173 8.81186e-10 Force max component initial, final = 3.25784 6.02653e-10 Final line search alpha, max atom move = 1 6.02653e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 76.48 Neigh | 0.19505 | 0.19505 | 0.19505 | 0.0 | 10.00 Comm | 0.073451 | 0.073451 | 0.073451 | 0.0 | 3.77 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.07 Other | | 0.1885 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299044 -595.61617 -595.61617 446.9071 -132.27719 42.857072 1430.1414 -595.61617 0 299100 -595.62208 -595.62208 15.244039 18.587138 4.6462216 22.498756 -595.62208 0 299200 -595.62242 -595.62242 0.13147841 0.92049391 0.55191044 -1.0779691 -595.62242 0 299300 -595.62243 -595.62243 1.5772203 1.1985422 4.257951 -0.72483216 -595.62243 0 299400 -595.62243 -595.62243 0.00093274761 -0.012017611 -0.13038684 0.1452027 -595.62243 0 299459 -595.62243 -595.62243 0.0085369061 0.0099811115 0.0082204386 0.0074091683 -595.62243 0 Loop time of 0.81953 on 1 procs for 415 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.61616683 -595.622429902 -595.622429902 Force two-norm initial, final = 2.50904 2.81963e-05 Force max component initial, final = 2.43237 1.69798e-05 Final line search alpha, max atom move = 1 1.69798e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56397 | 0.56397 | 0.56397 | 0.0 | 68.82 Neigh | 0.14947 | 0.14947 | 0.14947 | 0.0 | 18.24 Comm | 0.032864 | 0.032864 | 0.032864 | 0.0 | 4.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.07263 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299459 -595.53089 -595.53089 293.04169 -97.445813 25.128276 951.44262 -595.53089 0 299500 -595.53353 -595.53353 -14.559034 -165.76778 173.69781 -51.607133 -595.53353 0 299600 -595.53369 -595.53369 7.4580697 9.3466614 5.81164 7.2159075 -595.53369 0 299700 -595.5337 -595.5337 -0.40003601 -1.5804244 0.8781645 -0.49784815 -595.5337 0 299800 -595.5337 -595.5337 -0.038951034 0.43598768 -0.27130392 -0.28153686 -595.5337 0 299900 -595.5337 -595.5337 -0.043396704 -0.028177308 -0.073335086 -0.028677717 -595.5337 0 300000 -595.5337 -595.5337 -0.059564988 -0.081831522 -0.027660339 -0.069203104 -595.5337 0 300100 -595.5337 -595.5337 -0.080636047 -0.034525209 -0.096852718 -0.11053021 -595.5337 0 300200 -595.5337 -595.5337 0.0018627755 0.00045926463 -0.0017778378 0.0069068997 -595.5337 0 300300 -595.5337 -595.5337 0.00010980254 0.00021351172 0.00019460304 -7.8707147e-05 -595.5337 0 300400 -595.5337 -595.5337 6.7592028e-05 7.3501995e-05 -3.9437156e-06 0.00013321781 -595.5337 0 300467 -595.5337 -595.5337 -2.5209034e-07 8.5009648e-07 -9.5932234e-07 -6.4704518e-07 -595.5337 0 Loop time of 1.70132 on 1 procs for 1008 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.530890482 -595.533697935 -595.533697935 Force two-norm initial, final = 1.67031 2.85716e-09 Force max component initial, final = 1.61856 1.63217e-09 Final line search alpha, max atom move = 1 1.63217e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 77.59 Neigh | 0.1478 | 0.1478 | 0.1478 | 0.0 | 8.69 Comm | 0.064779 | 0.064779 | 0.064779 | 0.0 | 3.81 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.09 Other | | 0.1669 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300467 -595.48717 -595.48717 156.65895 -31.079957 10.570203 490.48661 -595.48717 0 300500 -595.48785 -595.48785 -13.879028 8.1363507 -15.691287 -34.082147 -595.48785 0 300600 -595.48792 -595.48792 -1.6616436 -1.2516685 -2.0747242 -1.6585382 -595.48792 0 300700 -595.48793 -595.48793 -0.63002793 -0.41792314 -0.67118492 -0.80097574 -595.48793 0 300800 -595.48793 -595.48793 -0.60758003 -0.082536882 -0.95820854 -0.78199468 -595.48793 0 300900 -595.48793 -595.48793 0.014473023 -0.028168122 0.025712701 0.045874491 -595.48793 0 300953 -595.48793 -595.48793 -0.00024845689 -0.00018688215 -0.00034925232 -0.00020923622 -595.48793 0 Loop time of 0.909559 on 1 procs for 486 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.487173173 -595.487925621 -595.487925621 Force two-norm initial, final = 0.858061 8.38646e-07 Force max component initial, final = 0.834518 5.94264e-07 Final line search alpha, max atom move = 1 5.94264e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65258 | 0.65258 | 0.65258 | 0.0 | 71.75 Neigh | 0.13385 | 0.13385 | 0.13385 | 0.0 | 14.72 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 3.87 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.08724 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300953 -595.48492 -595.48492 16.137809 6.4480464 3.9071855 38.058195 -595.48492 0 301000 -595.48493 -595.48493 -0.48856236 -0.16377134 -0.70793824 -0.59397749 -595.48493 0 301100 -595.48493 -595.48493 0.17564252 0.28474308 0.12469684 0.11748765 -595.48493 0 301195 -595.48493 -595.48493 -0.034197173 -0.028240637 0.018798006 -0.093148887 -595.48493 0 Loop time of 0.419552 on 1 procs for 242 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.484922893 -595.484927223 -595.484927223 Force two-norm initial, final = 0.0674928 0.000194306 Force max component initial, final = 0.0647576 0.000158497 Final line search alpha, max atom move = 1 0.000158497 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34228 | 0.34228 | 0.34228 | 0.0 | 81.58 Neigh | 0.017409 | 0.017409 | 0.017409 | 0.0 | 4.15 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 3.71 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.06 Other | | 0.04399 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301195 -595.52372 -595.52372 -125.89374 34.73816 -7.2193808 -405.2 -595.52372 0 301200 -595.52406 -595.52406 -190.51477 -116.79959 -134.53273 -320.21198 -595.52406 0 301300 -595.52425 -595.52425 -1.3697191 -2.0844012 2.0238248 -4.0485808 -595.52425 0 301400 -595.52426 -595.52426 -0.035244332 -0.072947413 0.98170487 -1.0144905 -595.52426 0 301500 -595.52426 -595.52426 0.16012005 -0.021389859 0.19451604 0.30723397 -595.52426 0 301600 -595.52426 -595.52426 0.049784774 0.042355488 0.042912314 0.06408652 -595.52426 0 301700 -595.52426 -595.52426 0.062834886 0.035035583 0.033776451 0.11969263 -595.52426 0 301800 -595.52426 -595.52426 0.00073525878 -0.0010249121 -0.0015632153 0.0047939038 -595.52426 0 301900 -595.52426 -595.52426 3.0763573e-06 0.0017866765 -0.0014400376 -0.00033740988 -595.52426 0 301924 -595.52426 -595.52426 -0.0044001172 -0.0012077669 -0.0069639053 -0.0050286794 -595.52426 0 Loop time of 1.37524 on 1 procs for 729 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.523720345 -595.52425602 -595.52425602 Force two-norm initial, final = 0.710081 1.48925e-05 Force max component initial, final = 0.689469 1.18487e-05 Final line search alpha, max atom move = 1 1.18487e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0255 | 1.0255 | 1.0255 | 0.0 | 74.57 Neigh | 0.16208 | 0.16208 | 0.16208 | 0.0 | 11.79 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 3.68 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.136 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51868 ave 51868 max 51868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51868 Ave neighs/atom = 447.138 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301924 -595.60405 -595.60405 -245.27347 92.485528 -3.1562247 -825.14971 -595.60405 0 302000 -595.60626 -595.60626 9.761709 49.895966 16.438582 -37.049421 -595.60626 0 302100 -595.60634 -595.60634 2.0267151 3.0141778 3.9488268 -0.88285935 -595.60634 0 302200 -595.60634 -595.60634 0.39824237 0.47275238 0.5142996 0.20767512 -595.60634 0 302300 -595.60634 -595.60634 -0.57530492 -0.37972039 -0.89783417 -0.44836021 -595.60634 0 302400 -595.60634 -595.60634 0.11560676 0.058576883 0.22914099 0.059102401 -595.60634 0 302500 -595.60634 -595.60634 0.1467987 0.32904522 0.02701299 0.084337903 -595.60634 0 302600 -595.60634 -595.60634 0.0038170687 0.0065468141 0.0021653644 0.0027390275 -595.60634 0 302700 -595.60634 -595.60634 9.509121e-06 -2.7155651e-05 2.1330203e-05 3.4352811e-05 -595.60634 0 302800 -595.60634 -595.60634 2.5921465e-07 7.7332899e-07 -1.3366161e-07 1.3797659e-07 -595.60634 0 302871 -595.60634 -595.60634 -3.1648303e-09 -1.4001731e-08 -7.2719578e-09 1.1779198e-08 -595.60634 0 Loop time of 1.5965 on 1 procs for 947 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.604049979 -595.606337497 -595.606337497 Force two-norm initial, final = 1.44998 4.41146e-11 Force max component initial, final = 1.40394 2.38197e-11 Final line search alpha, max atom move = 1 2.38197e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 76.01 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 10.58 Comm | 0.061059 | 0.061059 | 0.061059 | 0.0 | 3.82 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.07 Other | | 0.1517 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 155 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302871 -595.72705 -595.72705 -397.35737 101.96444 -39.638254 -1254.3983 -595.72705 0 302900 -595.73201 -595.73201 19.139228 15.466054 22.055762 19.895867 -595.73201 0 303000 -595.73238 -595.73238 0.55387517 -0.75261678 1.0373019 1.3769404 -595.73238 0 303100 -595.73239 -595.73239 1.2954871 1.3130339 1.3856044 1.187823 -595.73239 0 303200 -595.73239 -595.73239 0.22249061 -0.4298954 0.8008399 0.29652733 -595.73239 0 303300 -595.73239 -595.73239 0.0094392611 0.06223048 0.050434466 -0.084347163 -595.73239 0 303400 -595.73239 -595.73239 3.9666068e-05 0.00052270049 0.00078210732 -0.0011858096 -595.73239 0 303473 -595.73239 -595.73239 -0.0005343546 0.0001027022 -0.0013574201 -0.00034834586 -595.73239 0 Loop time of 1.11441 on 1 procs for 602 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.727045454 -595.732394298 -595.732394298 Force two-norm initial, final = 2.19845 2.39484e-06 Force max component initial, final = 2.13401 2.30884e-06 Final line search alpha, max atom move = 1 2.30884e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78513 | 0.78513 | 0.78513 | 0.0 | 70.45 Neigh | 0.18267 | 0.18267 | 0.18267 | 0.0 | 16.39 Comm | 0.044713 | 0.044713 | 0.044713 | 0.0 | 4.01 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.1011 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303473 -595.89424 -595.89424 -522.88863 138.30939 -42.5799 -1664.3954 -595.89424 0 303500 -595.90293 -595.90293 88.52383 161.6937 73.63694 30.240851 -595.90293 0 303600 -595.90377 -595.90377 -0.66399489 3.1779801 -0.75091588 -4.4190489 -595.90377 0 303700 -595.90386 -595.90386 0.90812912 4.768847 -4.398997 2.3545374 -595.90386 0 303800 -595.90386 -595.90386 0.72118753 1.5916746 -0.29007704 0.86196503 -595.90386 0 303900 -595.90386 -595.90386 0.30927616 2.6850177 -0.30161021 -1.455579 -595.90386 0 304000 -595.90386 -595.90386 -0.18081019 -0.018788523 -0.10378621 -0.41985585 -595.90386 0 304100 -595.90386 -595.90386 0.06205088 0.10015125 -0.023064767 0.10906616 -595.90386 0 304200 -595.90386 -595.90386 -0.31712382 -0.36163539 -0.27815715 -0.31157893 -595.90386 0 304300 -595.90386 -595.90386 -0.0030171027 -0.0028383048 -0.0077836397 0.0015706364 -595.90386 0 304400 -595.90386 -595.90386 -0.0030445406 -0.0048484504 -0.0014553444 -0.0028298271 -595.90386 0 304500 -595.90386 -595.90386 -6.8444461e-05 0.00059023452 -0.00045840777 -0.00033716014 -595.90386 0 304600 -595.90386 -595.90386 -1.6773485e-09 2.544744e-07 -1.5975808e-07 -9.974837e-08 -595.90386 0 304700 -595.90386 -595.90386 1.7444955e-09 1.0855612e-09 1.2497482e-09 2.8981772e-09 -595.90386 0 304720 -595.90386 -595.90386 -3.3334807e-10 2.1516568e-08 -1.5827328e-09 -2.0933879e-08 -595.90386 0 Loop time of 2.13288 on 1 procs for 1247 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.894244628 -595.903860857 -595.903860857 Force two-norm initial, final = 2.91711 5.16796e-11 Force max component initial, final = 2.83091 3.65858e-11 Final line search alpha, max atom move = 1 3.65858e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 76.27 Neigh | 0.21848 | 0.21848 | 0.21848 | 0.0 | 10.24 Comm | 0.081429 | 0.081429 | 0.081429 | 0.0 | 3.82 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.09 Other | | 0.2042 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304720 -596.10731 -596.10731 -658.80197 152.79513 -60.318316 -2068.8827 -596.10731 0 304800 -596.12224 -596.12224 -93.989629 -144.20463 -192.74762 54.983361 -596.12224 0 304900 -596.12244 -596.12244 -155.91412 -147.47552 -202.52632 -117.74053 -596.12244 0 305000 -596.12247 -596.12247 -1.2735095 -0.99376167 -4.8419351 2.0151683 -596.12247 0 305100 -596.12247 -596.12247 0.081741288 0.12177971 0.86509521 -0.74165105 -596.12247 0 305200 -596.12247 -596.12247 0.13130979 -0.01504925 -0.021247811 0.43022644 -596.12247 0 305300 -596.12247 -596.12247 0.036775653 -0.087274504 0.13705187 0.060549593 -596.12247 0 305400 -596.12247 -596.12247 0.012355796 0.011020888 -0.0083569472 0.034403448 -596.12247 0 305442 -596.12247 -596.12247 -0.11613114 -0.13737093 -0.11128387 -0.099738613 -596.12247 0 Loop time of 1.36931 on 1 procs for 722 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.107310935 -596.122468203 -596.122468203 Force two-norm initial, final = 3.6239 0.000345381 Force max component initial, final = 3.51792 0.000233496 Final line search alpha, max atom move = 1 0.000233496 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96549 | 0.96549 | 0.96549 | 0.0 | 70.51 Neigh | 0.22883 | 0.22883 | 0.22883 | 0.0 | 16.71 Comm | 0.05323 | 0.05323 | 0.05323 | 0.0 | 3.89 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1208 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305442 -596.36818 -596.36818 -773.14511 173.39325 -55.240976 -2437.5876 -596.36818 0 305500 -596.3891 -596.3891 -93.958077 -180.62257 22.803842 -124.05551 -596.3891 0 305600 -596.38982 -596.38982 -28.94234 -103.03958 -2.8801904 19.092752 -596.38982 0 305700 -596.38987 -596.38987 1.8012642 0.25448074 -0.17292023 5.322232 -596.38987 0 305800 -596.38987 -596.38987 1.7017858 -1.4674668 2.2649645 4.3078597 -596.38987 0 305900 -596.38987 -596.38987 -0.01561068 -0.031193766 0.015027768 -0.030666043 -596.38987 0 306000 -596.38987 -596.38987 -0.0028479876 -0.0017436477 -0.0023108285 -0.0044894865 -596.38987 0 306100 -596.38987 -596.38987 -1.4410691e-05 -5.6881829e-05 -1.8723576e-05 3.237333e-05 -596.38987 0 306200 -596.38987 -596.38987 4.6763127e-08 8.3684571e-08 2.3381169e-08 3.3223642e-08 -596.38987 0 306300 -596.38987 -596.38987 6.3902305e-08 1.5486024e-07 -2.8454685e-09 3.9692144e-08 -596.38987 0 306302 -596.38987 -596.38987 -1.6636906e-08 -2.0646889e-08 -1.4541641e-08 -1.4722187e-08 -596.38987 0 Loop time of 1.41813 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.368175496 -596.38986759 -596.38986759 Force two-norm initial, final = 4.27 5.92275e-11 Force max component initial, final = 4.14344 3.50798e-11 Final line search alpha, max atom move = 1 3.50798e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 73.81 Neigh | 0.18855 | 0.18855 | 0.18855 | 0.0 | 13.30 Comm | 0.055173 | 0.055173 | 0.055173 | 0.0 | 3.89 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.06 Other | | 0.1265 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306302 -596.67734 -596.67734 -913.13398 142.85008 -71.140726 -2811.1113 -596.67734 0 306400 -596.70623 -596.70623 -70.781819 64.407373 -59.949511 -216.80332 -596.70623 0 306500 -596.70662 -596.70662 -2.7627015 7.2390748 -6.8993364 -8.627843 -596.70662 0 306600 -596.70663 -596.70663 -6.1522629 -26.102258 0.65777957 6.9876897 -596.70663 0 306700 -596.70664 -596.70664 -0.011733548 0.13376169 0.025169021 -0.19413136 -596.70664 0 306800 -596.70664 -596.70664 0.3971677 1.250866 0.8118049 -0.87116781 -596.70664 0 306900 -596.70664 -596.70664 -0.075939117 -0.01557624 0.034629411 -0.24687052 -596.70664 0 307000 -596.70664 -596.70664 -0.071060005 -0.1988099 0.086935339 -0.10130546 -596.70664 0 307100 -596.70664 -596.70664 0.0056821289 0.013353202 0.015356833 -0.011663648 -596.70664 0 307200 -596.70664 -596.70664 0.011511551 -0.0088773315 0.056638465 -0.013226482 -596.70664 0 307290 -596.70664 -596.70664 0.013872052 0.00015298953 0.031643033 0.0098201345 -596.70664 0 Loop time of 1.94487 on 1 procs for 988 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.677340684 -596.706635622 -596.706635622 Force two-norm initial, final = 4.91811 5.85598e-05 Force max component initial, final = 4.77643 5.37431e-05 Final line search alpha, max atom move = 1 5.37431e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 75.17 Neigh | 0.20838 | 0.20838 | 0.20838 | 0.0 | 10.71 Comm | 0.087967 | 0.087967 | 0.087967 | 0.0 | 4.52 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Other | | 0.1854 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 192 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307290 -597.0335 -597.0335 -1033.2255 120.06981 -63.24392 -3156.5023 -597.0335 0 307300 -597.06278 -597.06278 -386.53173 -450.65809 873.97748 -1582.9146 -597.06278 0 307400 -597.07067 -597.07067 -20.802428 -24.665763 -41.416447 3.6749265 -597.07067 0 307500 -597.07072 -597.07072 12.216653 18.995407 -0.12878731 17.783341 -597.07072 0 307600 -597.07072 -597.07072 -0.99211229 -1.858403 -2.5733697 1.4554358 -597.07072 0 307700 -597.07072 -597.07072 -0.10297397 0.091163859 -0.33440983 -0.065675942 -597.07072 0 307800 -597.07072 -597.07072 -0.008340173 -0.00069171425 0.00068246992 -0.025011275 -597.07072 0 307900 -597.07072 -597.07072 0.0024179008 0.0011331813 -0.0040540265 0.010174548 -597.07072 0 308000 -597.07072 -597.07072 -4.7651129e-07 1.0986518e-05 -3.1827205e-05 1.9411153e-05 -597.07072 0 308005 -597.07072 -597.07072 1.2035711e-05 2.3156914e-05 -6.4520754e-05 7.7470974e-05 -597.07072 0 Loop time of 1.4113 on 1 procs for 715 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.0335013 -597.070722733 -597.070722733 Force two-norm initial, final = 5.51645 1.82712e-07 Force max component initial, final = 5.36077 1.31575e-07 Final line search alpha, max atom move = 1 1.31575e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99486 | 0.99486 | 0.99486 | 0.0 | 70.49 Neigh | 0.22048 | 0.22048 | 0.22048 | 0.0 | 15.62 Comm | 0.073465 | 0.073465 | 0.073465 | 0.0 | 5.21 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.05 Other | | 0.1216 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 187 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308005 -597.43074 -597.43074 -1102.0034 75.796092 -39.178642 -3342.6276 -597.43074 0 308100 -597.47365 -597.47365 -35.719977 5.9134927 -63.803079 -49.270346 -597.47365 0 308200 -597.47408 -597.47408 6.2011997 -4.8304487 21.676282 1.7577664 -597.47408 0 308300 -597.4741 -597.4741 -0.41983795 0.075027406 -1.3304682 -0.0040729963 -597.4741 0 308400 -597.4741 -597.4741 -0.46513964 -0.8732445 -0.64028502 0.1181106 -597.4741 0 308500 -597.4741 -597.4741 -0.058619813 -0.21638865 0.064764028 -0.024234817 -597.4741 0 308600 -597.4741 -597.4741 -0.21883463 -0.43536691 -0.11479622 -0.10634075 -597.4741 0 308700 -597.4741 -597.4741 -0.033551353 -0.0460873 -0.17352388 0.11895713 -597.4741 0 308758 -597.4741 -597.4741 0.0031372231 -0.0054646168 0.0079096892 0.0069665969 -597.4741 0 Loop time of 1.65446 on 1 procs for 753 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.43074343 -597.474100084 -597.474100084 Force two-norm initial, final = 5.84361 2.20724e-05 Force max component initial, final = 5.67389 1.34197e-05 Final line search alpha, max atom move = 1 1.34197e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 66.28 Neigh | 0.34826 | 0.34826 | 0.34826 | 0.0 | 21.05 Comm | 0.070807 | 0.070807 | 0.070807 | 0.0 | 4.28 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.05 Other | | 0.1378 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 249 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308758 -597.85293 -597.85293 -1148.0606 1.5050352 -23.659796 -3422.027 -597.85293 0 308800 -597.89529 -597.89529 -217.92927 -41.243482 -482.3197 -130.22464 -597.89529 0 308900 -597.89923 -597.89923 -38.38635 -20.483555 -41.325347 -53.350147 -597.89923 0 309000 -597.8993 -597.8993 -0.56505858 -2.0351781 -8.5838342 8.9238365 -597.8993 0 309100 -597.8993 -597.8993 -1.6472509 -2.4497803 0.031209592 -2.523182 -597.8993 0 309200 -597.89931 -597.89931 -0.1754905 -0.14077215 -0.22397563 -0.16172371 -597.89931 0 309300 -597.89931 -597.89931 -0.19688781 0.77756585 -0.32723452 -1.0409948 -597.89931 0 309400 -597.89931 -597.89931 0.089057274 0.44039388 0.48083962 -0.65406167 -597.89931 0 309500 -597.89931 -597.89931 0.0012949389 0.00057003183 0.0017867467 0.001528038 -597.89931 0 309600 -597.89931 -597.89931 2.4421748e-05 0.00010301674 3.1320923e-05 -6.1072413e-05 -597.89931 0 309700 -597.89931 -597.89931 -1.1593068e-07 4.1234103e-07 -7.9955499e-07 3.9421923e-08 -597.89931 0 309716 -597.89931 -597.89931 4.0662918e-07 1.0665571e-06 4.0562067e-07 -2.5229025e-07 -597.89931 0 Loop time of 1.69744 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.852931072 -597.899305854 -597.899305854 Force two-norm initial, final = 5.98261 1.99284e-09 Force max component initial, final = 5.80551 1.80822e-09 Final line search alpha, max atom move = 1 1.80822e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 73.46 Neigh | 0.22169 | 0.22169 | 0.22169 | 0.0 | 13.06 Comm | 0.066855 | 0.066855 | 0.066855 | 0.0 | 3.94 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.06 Other | | 0.1607 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309716 -598.27221 -598.27221 -1122.5356 -122.76098 40.601094 -3285.4469 -598.27221 0 309800 -598.31425 -598.31425 -98.100201 -105.86622 29.052939 -217.48732 -598.31425 0 309900 -598.31532 -598.31532 -10.810295 -1.6868944 -34.468423 3.724432 -598.31532 0 310000 -598.31534 -598.31534 0.91343184 2.6608187 -0.50687111 0.58634793 -598.31534 0 310100 -598.31534 -598.31534 0.68535158 1.0135296 0.40683528 0.63568988 -598.31534 0 310200 -598.31534 -598.31534 0.66735284 0.35614733 0.69942269 0.94648849 -598.31534 0 310300 -598.31534 -598.31534 0.00016278054 0.0010550807 -0.00012562079 -0.00044111833 -598.31534 0 310400 -598.31534 -598.31534 0.0001738666 0.00041546558 2.8944479e-05 7.7189752e-05 -598.31534 0 310500 -598.31534 -598.31534 2.4463694e-09 -2.1225063e-08 1.8757704e-08 9.8064672e-09 -598.31534 0 310527 -598.31534 -598.31534 1.2966348e-07 9.6073652e-08 2.3853436e-07 5.4382422e-08 -598.31534 0 Loop time of 1.49696 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.272206193 -598.315343923 -598.315343923 Force two-norm initial, final = 5.74893 4.56796e-10 Force max component initial, final = 5.57076 4.04262e-10 Final line search alpha, max atom move = 1 4.04262e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 70.21 Neigh | 0.25046 | 0.25046 | 0.25046 | 0.0 | 16.73 Comm | 0.060162 | 0.060162 | 0.060162 | 0.0 | 4.02 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1342 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 228 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310527 -598.64362 -598.64362 -993.82765 -272.45902 125.46489 -2834.4888 -598.64362 0 310600 -598.67455 -598.67455 -8.1107908 -4.8648014 8.1840872 -27.651658 -598.67455 0 310700 -598.67541 -598.67541 8.1901739 16.386995 -1.9373774 10.120904 -598.67541 0 310800 -598.67543 -598.67543 -0.32231411 0.11890556 0.61110953 -1.6969574 -598.67543 0 310900 -598.67543 -598.67543 -0.024892129 -0.025727558 -0.17585066 0.12690183 -598.67543 0 311000 -598.67543 -598.67543 0.032476914 -0.020303357 0.74664658 -0.62891248 -598.67543 0 311100 -598.67543 -598.67543 -0.0033321406 -0.0021175231 0.006646791 -0.01452569 -598.67543 0 311200 -598.67543 -598.67543 -0.011184985 -0.066153494 -0.0094043591 0.042002897 -598.67543 0 311300 -598.67543 -598.67543 0.00026986867 2.1845988e-05 0.00052716418 0.00026059584 -598.67543 0 311335 -598.67543 -598.67543 -0.00018085412 -4.7915475e-05 -0.00024135483 -0.00025329205 -598.67543 0 Loop time of 1.50042 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.643621861 -598.675431138 -598.675431138 Force two-norm initial, final = 4.98212 6.0026e-07 Force max component initial, final = 4.80367 4.29297e-07 Final line search alpha, max atom move = 1 4.29297e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 71.03 Neigh | 0.2352 | 0.2352 | 0.2352 | 0.0 | 15.68 Comm | 0.061053 | 0.061053 | 0.061053 | 0.0 | 4.07 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.1373 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311335 -598.90927 -598.90927 -685.33914 -391.40688 276.17348 -1940.784 -598.90927 0 311400 -598.9238 -598.9238 41.69848 -124.00772 -22.819695 271.92286 -598.9238 0 311500 -598.92425 -598.92425 -3.474443 -0.60905264 -5.421573 -4.3927033 -598.92425 0 311600 -598.92425 -598.92425 0.088800794 -1.3749241 -0.12566317 1.7669897 -598.92425 0 311700 -598.92426 -598.92426 0.23496055 0.19764598 0.35477129 0.15246438 -598.92426 0 311800 -598.92426 -598.92426 -0.12928957 -0.070036421 -0.091048335 -0.22678397 -598.92426 0 311806 -598.92426 -598.92426 -0.038886974 -0.053967705 -0.047789878 -0.014903338 -598.92426 0 Loop time of 0.909749 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.909270357 -598.924255466 -598.924255466 Force two-norm initial, final = 3.49286 0.000151666 Force max component initial, final = 3.28769 9.13957e-05 Final line search alpha, max atom move = 1 9.13957e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63298 | 0.63298 | 0.63298 | 0.0 | 69.58 Neigh | 0.15616 | 0.15616 | 0.15616 | 0.0 | 17.17 Comm | 0.037141 | 0.037141 | 0.037141 | 0.0 | 4.08 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.0828 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311806 -599.01896 -599.01896 -285.04575 -531.48404 437.70757 -761.36077 -599.01896 0 311900 -599.02121 -599.02121 2.5181562 1.0092792 3.8252141 2.7199754 -599.02121 0 312000 -599.02127 -599.02127 2.5504098 -0.34066661 2.3127181 5.6791778 -599.02127 0 312100 -599.02127 -599.02127 0.021080868 -0.056596128 0.024228744 0.095609988 -599.02127 0 312200 -599.02127 -599.02127 0.0027145589 0.011838369 0.0035712628 -0.0072659554 -599.02127 0 312300 -599.02127 -599.02127 0.00050943889 -0.00057395396 0.0017626234 0.00033964723 -599.02127 0 312400 -599.02127 -599.02127 5.9227768e-07 3.3446867e-06 -1.3740943e-06 -1.9375937e-07 -599.02127 0 312498 -599.02127 -599.02127 1.6301497e-08 1.3518734e-08 2.5819404e-08 9.5663541e-09 -599.02127 0 Loop time of 1.26891 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.01896414 -599.02127091 -599.02127091 Force two-norm initial, final = 1.77112 1.38112e-10 Force max component initial, final = 1.28938 4.37155e-11 Final line search alpha, max atom move = 1 4.37155e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95372 | 0.95372 | 0.95372 | 0.0 | 75.16 Neigh | 0.139 | 0.139 | 0.139 | 0.0 | 10.95 Comm | 0.049665 | 0.049665 | 0.049665 | 0.0 | 3.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.1256 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312498 -598.96288 -598.96288 158.72401 -583.75474 556.69622 503.23055 -598.96288 0 312500 -598.96308 -598.96308 -0.26819991 69.798766 -5.3158448 -65.287521 -598.96308 0 312600 -598.96395 -598.96395 -1.0765872 -0.61778982 -1.3461783 -1.2657936 -598.96395 0 312700 -598.96396 -598.96396 -0.20829819 -2.8964902 -1.9525323 4.2241278 -598.96396 0 312800 -598.96396 -598.96396 -0.58854146 0.12916665 -1.2148018 -0.67998926 -598.96396 0 312900 -598.96396 -598.96396 0.00017578497 0.0015465673 0.0010479851 -0.0020671974 -598.96396 0 313000 -598.96396 -598.96396 0.0001857464 -0.00014660352 0.00034226938 0.00036157334 -598.96396 0 313100 -598.96396 -598.96396 8.7899744e-06 8.3258141e-05 -0.00013727583 8.0387616e-05 -598.96396 0 313200 -598.96396 -598.96396 8.2624185e-07 -4.6797139e-07 1.2722306e-06 1.6744663e-06 -598.96396 0 313263 -598.96396 -598.96396 -5.5774301e-07 -2.3156911e-07 -6.6272359e-07 -7.7893634e-07 -598.96396 0 Loop time of 1.30068 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.962875309 -598.963960099 -598.963960099 Force two-norm initial, final = 1.62537 1.79774e-09 Force max component initial, final = 0.988495 1.31897e-09 Final line search alpha, max atom move = 1 1.31897e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 78.31 Neigh | 0.10063 | 0.10063 | 0.10063 | 0.0 | 7.74 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 3.84 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.07 Other | | 0.1304 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313263 -598.77973 -598.77973 514.42015 -618.439 636.95506 1524.7444 -598.77973 0 313300 -598.78758 -598.78758 -29.372009 -28.971831 -31.428845 -27.715352 -598.78758 0 313400 -598.7881 -598.7881 -4.5195017 -9.2649699 -4.4530067 0.15947146 -598.7881 0 313500 -598.78812 -598.78812 2.7697828 3.955608 4.0480405 0.30569973 -598.78812 0 313600 -598.78812 -598.78812 -1.673216 -8.7419157 0.58272333 3.1395445 -598.78812 0 313700 -598.78812 -598.78812 0.019145802 -0.035867346 -0.0073562603 0.10066101 -598.78812 0 313800 -598.78812 -598.78812 0.003442606 0.023167473 0.0072631342 -0.020102789 -598.78812 0 313900 -598.78812 -598.78812 -0.00054203063 -0.00084480908 -0.0018424177 0.0010611349 -598.78812 0 314000 -598.78812 -598.78812 9.1538498e-06 -3.6279767e-05 -0.00035011921 0.00041386053 -598.78812 0 314100 -598.78812 -598.78812 9.6840229e-08 2.6473684e-08 3.4874016e-07 -8.4693154e-08 -598.78812 0 314172 -598.78812 -598.78812 8.5390785e-09 9.897514e-09 9.6289748e-09 6.0907468e-09 -598.78812 0 Loop time of 1.59007 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.779725022 -598.788121297 -598.788121297 Force two-norm initial, final = 3.06492 5.85034e-11 Force max component initial, final = 2.58206 1.67674e-11 Final line search alpha, max atom move = 1 1.67674e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 74.88 Neigh | 0.18906 | 0.18906 | 0.18906 | 0.0 | 11.89 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 3.78 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.07 Other | | 0.1489 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314172 -598.55918 -598.55918 674.23712 140.25368 -13.019508 1895.4772 -598.55918 0 314200 -598.57028 -598.57028 47.600302 70.487042 27.064126 45.249738 -598.57028 0 314300 -598.57142 -598.57142 3.8914027 16.418886 -14.042237 9.2975593 -598.57142 0 314400 -598.57145 -598.57145 -1.0036287 -3.130505 -1.3050722 1.424691 -598.57145 0 314500 -598.57145 -598.57145 -0.0021083039 1.3455781 0.92994525 -2.2818483 -598.57145 0 314600 -598.57145 -598.57145 -0.30228751 -0.24170424 -0.091713001 -0.5734453 -598.57145 0 314700 -598.57145 -598.57145 -0.00016022359 0.00028991422 -1.4232908e-05 -0.00075635209 -598.57145 0 314797 -598.57145 -598.57145 0.0017585731 0.002867134 0.0023413336 6.7251579e-05 -598.57145 0 Loop time of 1.21524 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.559179363 -598.571452439 -598.571452439 Force two-norm initial, final = 3.32656 6.28768e-06 Force max component initial, final = 3.21048 4.85751e-06 Final line search alpha, max atom move = 1 4.85751e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85932 | 0.85932 | 0.85932 | 0.0 | 70.71 Neigh | 0.19656 | 0.19656 | 0.19656 | 0.0 | 16.18 Comm | 0.047767 | 0.047767 | 0.047767 | 0.0 | 3.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1107 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314797 -598.28537 -598.28537 840.68101 -488.62578 566.94235 2443.7265 -598.28537 0 314800 -598.28732 -598.28732 736.03518 435.56612 155.72634 1616.8131 -598.28732 0 314900 -598.30482 -598.30482 19.613592 20.077077 13.174478 25.589222 -598.30482 0 315000 -598.30501 -598.30501 -0.54257626 -3.9615806 -3.4266796 5.7605313 -598.30501 0 315100 -598.30501 -598.30501 0.97615096 1.6856583 -1.7740235 3.0168181 -598.30501 0 315200 -598.30501 -598.30501 -5.3094411 -6.5123264 -2.3687526 -7.0472443 -598.30501 0 315300 -598.30501 -598.30501 -0.041235343 0.0029431759 0.41622846 -0.54287767 -598.30501 0 315400 -598.30501 -598.30501 -0.030842959 -0.039532377 -0.042215601 -0.010780898 -598.30501 0 315500 -598.30501 -598.30501 -0.0019261379 -0.0039567651 0.0050698334 -0.0068914819 -598.30501 0 315600 -598.30501 -598.30501 -1.7282326e-05 1.7408644e-05 -5.5703349e-05 -1.3552274e-05 -598.30501 0 315700 -598.30501 -598.30501 -1.0428038e-07 -6.414918e-08 -1.7139456e-07 -7.7297405e-08 -598.30501 0 315744 -598.30501 -598.30501 -2.6630582e-08 -7.8636352e-08 -1.6811853e-08 1.555646e-08 -598.30501 0 Loop time of 1.63277 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.285369369 -598.305014627 -598.305014627 Force two-norm initial, final = 4.45939 1.61707e-10 Force max component initial, final = 4.14013 1.33288e-10 Final line search alpha, max atom move = 1 1.33288e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 75.22 Neigh | 0.18632 | 0.18632 | 0.18632 | 0.0 | 11.41 Comm | 0.062758 | 0.062758 | 0.062758 | 0.0 | 3.84 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.06 Other | | 0.1542 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315744 -598.00955 -598.00955 874.94544 -448.55322 517.73425 2555.6553 -598.00955 0 315800 -598.02977 -598.02977 -60.514651 -82.935472 63.216084 -161.82456 -598.02977 0 315900 -598.03056 -598.03056 5.3675456 -6.0276906 15.491396 6.6389313 -598.03056 0 316000 -598.03059 -598.03059 1.0446397 0.98294961 1.4942694 0.65670018 -598.03059 0 316100 -598.03059 -598.03059 -0.58250579 -0.67975315 -0.66957582 -0.39818839 -598.03059 0 316200 -598.03059 -598.03059 0.19724231 0.25517402 0.21901166 0.11754126 -598.03059 0 316300 -598.03059 -598.03059 0.062767668 0.019644546 -0.11970872 0.28836717 -598.03059 0 316400 -598.03059 -598.03059 0.037524066 0.19058389 0.049759717 -0.1277714 -598.03059 0 316500 -598.03059 -598.03059 -0.0043074464 -0.019059016 -0.016235541 0.022372218 -598.03059 0 316600 -598.03059 -598.03059 0.021455631 -0.016447386 -0.007082339 0.087896617 -598.03059 0 316700 -598.03059 -598.03059 0.0062896461 0.0055610528 0.0048454581 0.0084624273 -598.03059 0 316800 -598.03059 -598.03059 -3.0971281e-06 7.1527335e-05 -0.00010370274 2.2884019e-05 -598.03059 0 316900 -598.03059 -598.03059 -1.389149e-07 -1.5005777e-07 -1.0938619e-07 -1.5730075e-07 -598.03059 0 317000 -598.03059 -598.03059 -1.0259745e-08 -4.0416672e-09 -1.828931e-08 -8.4482576e-09 -598.03059 0 317058 -598.03059 -598.03059 1.7323268e-08 9.1634978e-09 -3.3150741e-09 4.6121381e-08 -598.03059 0 Loop time of 2.31889 on 1 procs for 1314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.009548993 -598.030588383 -598.030588383 Force two-norm initial, final = 4.61823 8.09721e-11 Force max component initial, final = 4.33112 7.81586e-11 Final line search alpha, max atom move = 1 7.81586e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7703 | 1.7703 | 1.7703 | 0.0 | 76.34 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 9.97 Comm | 0.088767 | 0.088767 | 0.088767 | 0.0 | 3.83 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.06 Other | | 0.2268 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317058 -597.75799 -597.75799 811.65545 -397.3721 448.76124 2383.5772 -597.75799 0 317100 -597.77513 -597.77513 -34.631486 194.92918 -91.167128 -207.65651 -597.77513 0 317200 -597.77618 -597.77618 4.6836781 6.9609818 -16.049472 23.139525 -597.77618 0 317300 -597.77622 -597.77622 13.3874 12.351343 25.291985 2.5188707 -597.77622 0 317400 -597.77622 -597.77622 0.62991841 -0.94148082 2.6000206 0.23121545 -597.77622 0 317500 -597.77622 -597.77622 -0.26896232 -0.039531207 -0.39002522 -0.37733054 -597.77622 0 317600 -597.77622 -597.77622 -0.015059404 -0.018433015 0.018266573 -0.045011771 -597.77622 0 317700 -597.77622 -597.77622 -0.017725948 -0.021639755 -0.074661538 0.043123448 -597.77622 0 317729 -597.77622 -597.77622 0.015452065 0.015472796 0.01641887 0.014464529 -597.77622 0 Loop time of 1.21035 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.757985682 -597.776218655 -597.776218655 Force two-norm initial, final = 4.29108 6.02529e-05 Force max component initial, final = 4.04087 2.78422e-05 Final line search alpha, max atom move = 1 2.78422e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86128 | 0.86128 | 0.86128 | 0.0 | 71.16 Neigh | 0.19225 | 0.19225 | 0.19225 | 0.0 | 15.88 Comm | 0.04813 | 0.04813 | 0.04813 | 0.0 | 3.98 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.1077 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317729 -597.54366 -597.54366 702.52939 -322.53803 367.64375 2062.4825 -597.54366 0 317800 -597.55688 -597.55688 -33.491916 -84.391015 9.4858899 -25.570622 -597.55688 0 317900 -597.55728 -597.55728 -4.3300169 -5.2584553 -6.1297187 -1.6018766 -597.55728 0 318000 -597.55729 -597.55729 -0.17677465 0.1541762 -0.2754595 -0.40904065 -597.55729 0 318100 -597.55729 -597.55729 -0.82433147 -2.0309194 -0.2248763 -0.21719871 -597.55729 0 318200 -597.55729 -597.55729 -0.58270414 -2.0170909 0.16389409 0.1050844 -597.55729 0 318300 -597.55729 -597.55729 0.047005209 -0.13917935 -0.27867882 0.5588738 -597.55729 0 318400 -597.55729 -597.55729 -0.029618224 0.042230662 -0.12703114 -0.0040541919 -597.55729 0 318500 -597.55729 -597.55729 -0.012601856 -0.008347717 -0.0015925758 -0.027865277 -597.55729 0 Loop time of 1.38569 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.543655361 -597.557287429 -597.557287429 Force two-norm initial, final = 3.7007 5.74623e-05 Force max component initial, final = 3.49764 4.72537e-05 Final line search alpha, max atom move = 1 4.72537e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99753 | 0.99753 | 0.99753 | 0.0 | 71.99 Neigh | 0.20633 | 0.20633 | 0.20633 | 0.0 | 14.89 Comm | 0.054935 | 0.054935 | 0.054935 | 0.0 | 3.96 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.1258 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318500 -597.37345 -597.37345 558.46234 -247.32981 281.79714 1640.9197 -597.37345 0 318600 -597.3822 -597.3822 2.1730855 0.37611375 0.77650391 5.3666388 -597.3822 0 318700 -597.38225 -597.38225 1.2407819 2.2724751 1.7007415 -0.25087095 -597.38225 0 318800 -597.38225 -597.38225 -0.57343221 0.16491993 -0.041609545 -1.843607 -597.38225 0 318900 -597.38225 -597.38225 0.12280695 0.13991174 0.049399135 0.17910996 -597.38225 0 318951 -597.38225 -597.38225 0.2256512 0.32181472 0.098963872 0.25617502 -597.38225 0 Loop time of 0.841512 on 1 procs for 451 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.373445751 -597.382247339 -597.382247339 Force two-norm initial, final = 2.93952 0.000770129 Force max component initial, final = 2.78353 0.000546052 Final line search alpha, max atom move = 1 0.000546052 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58009 | 0.58009 | 0.58009 | 0.0 | 68.93 Neigh | 0.15485 | 0.15485 | 0.15485 | 0.0 | 18.40 Comm | 0.03366 | 0.03366 | 0.03366 | 0.0 | 4.00 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.06 Other | | 0.07236 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318951 -597.2503 -597.2503 390.23311 -191.5629 192.68509 1169.5771 -597.2503 0 319000 -597.25474 -597.25474 8.8342687 8.7368556 1.1930427 16.572908 -597.25474 0 319100 -597.25491 -597.25491 1.6339894 0.77416325 -18.556128 22.683933 -597.25491 0 319200 -597.25492 -597.25492 -1.1633513 -1.9778932 -0.8131501 -0.69901052 -597.25492 0 319300 -597.25492 -597.25492 -0.3055147 -0.3624273 -0.62781461 0.073697818 -597.25492 0 319400 -597.25492 -597.25492 -0.62630347 0.064221043 -1.0193956 -0.92373583 -597.25492 0 319500 -597.25492 -597.25492 -0.0036622255 -0.0021953625 0.0086625237 -0.017453838 -597.25492 0 319600 -597.25492 -597.25492 0.0043092588 0.015777667 0.0056301479 -0.0084800383 -597.25492 0 319700 -597.25492 -597.25492 0.0001164218 0.0015545228 0.0010255247 -0.0022307821 -597.25492 0 319800 -597.25492 -597.25492 8.1559077e-07 8.9643787e-07 9.98637e-07 5.5169744e-07 -597.25492 0 319900 -597.25492 -597.25492 2.7057509e-08 1.793154e-07 -8.8947364e-08 -9.1955049e-09 -597.25492 0 319951 -597.25492 -597.25492 1.5833591e-08 2.4732128e-08 5.2449741e-09 1.752367e-08 -597.25492 0 Loop time of 2.0465 on 1 procs for 1000 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.25029983 -597.25491799 -597.25491799 Force two-norm initial, final = 2.09859 6.09034e-11 Force max component initial, final = 1.98444 4.19718e-11 Final line search alpha, max atom move = 1 4.19718e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 78.16 Neigh | 0.1612 | 0.1612 | 0.1612 | 0.0 | 7.88 Comm | 0.087132 | 0.087132 | 0.087132 | 0.0 | 4.26 Output | 0.0082819 | 0.0082819 | 0.0082819 | 0.0 | 0.40 Modify | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 0.11 Other | | 0.1882 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 157 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319951 -597.17544 -597.17544 245.89375 -104.77836 122.5084 719.95119 -597.17544 0 320000 -597.1771 -597.1771 8.1381196 0.043581745 12.810144 11.560633 -597.1771 0 320100 -597.17718 -597.17718 2.011468 -1.51437 4.5908694 2.9579046 -597.17718 0 320200 -597.17719 -597.17719 2.6737839 2.2416836 0.58411043 5.1955576 -597.17719 0 320300 -597.17719 -597.17719 0.59796654 0.023710485 0.63220427 1.1379849 -597.17719 0 320400 -597.17719 -597.17719 0.014352216 0.082080879 -0.049716382 0.010692151 -597.17719 0 320500 -597.17719 -597.17719 0.0028449848 -0.0055535951 0.022444645 -0.0083560958 -597.17719 0 320539 -597.17719 -597.17719 -0.00063352556 -0.0010998348 -0.00026428684 -0.00053645502 -597.17719 0 Loop time of 1.27024 on 1 procs for 588 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.175435326 -597.177187561 -597.177187561 Force two-norm initial, final = 1.2891 3.52786e-06 Force max component initial, final = 1.22176 1.86665e-06 Final line search alpha, max atom move = 1 1.86665e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97389 | 0.97389 | 0.97389 | 0.0 | 76.67 Neigh | 0.14037 | 0.14037 | 0.14037 | 0.0 | 11.05 Comm | 0.049254 | 0.049254 | 0.049254 | 0.0 | 3.88 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.1059 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320539 -597.14908 -597.14908 85.429635 -48.0248 42.001985 262.31172 -597.14908 0 320600 -597.14931 -597.14931 -2.5849637 -1.546755 -0.73242864 -5.4757075 -597.14931 0 320700 -597.14931 -597.14931 -0.42456204 -2.2618143 -2.124894 3.1130221 -597.14931 0 320800 -597.14931 -597.14931 -0.15591777 -0.1684201 -0.13562899 -0.16370423 -597.14931 0 320832 -597.14931 -597.14931 0.0030723802 0.0061583438 -2.9676027e-05 0.003088473 -597.14931 0 Loop time of 0.657723 on 1 procs for 293 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.149082788 -597.149314604 -597.149314604 Force two-norm initial, final = 0.471243 3.7721e-05 Force max component initial, final = 0.445192 1.04523e-05 Final line search alpha, max atom move = 1 1.04523e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47682 | 0.47682 | 0.47682 | 0.0 | 72.49 Neigh | 0.098048 | 0.098048 | 0.098048 | 0.0 | 14.91 Comm | 0.031522 | 0.031522 | 0.031522 | 0.0 | 4.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.05 Other | | 0.05089 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320832 -597.17102 -597.17102 -71.742309 27.48571 -34.446816 -208.26582 -597.17102 0 320900 -597.17115 -597.17115 -1.6176257 8.8252028 -16.745991 3.0679109 -597.17115 0 321000 -597.17115 -597.17115 0.75252604 1.1212198 -0.33309847 1.4694568 -597.17115 0 321100 -597.17115 -597.17115 -0.033781679 -0.32189543 0.093186242 0.12736415 -597.17115 0 321176 -597.17115 -597.17115 -0.080418519 -0.11286571 -0.049663953 -0.078725894 -597.17115 0 Loop time of 0.777542 on 1 procs for 344 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.171016574 -597.171151807 -597.171151807 Force two-norm initial, final = 0.37044 0.000266682 Force max component initial, final = 0.35348 0.000191555 Final line search alpha, max atom move = 1 0.000191555 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59101 | 0.59101 | 0.59101 | 0.0 | 76.01 Neigh | 0.080674 | 0.080674 | 0.080674 | 0.0 | 10.38 Comm | 0.025073 | 0.025073 | 0.025073 | 0.0 | 3.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.05 Other | | 0.08031 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321176 -597.24144 -597.24144 -199.03066 112.42152 -99.720349 -609.79315 -597.24144 0 321200 -597.2427 -597.2427 -79.545274 -47.904617 -68.614528 -122.11668 -597.2427 0 321300 -597.24283 -597.24283 2.7857242 3.4208248 3.3231017 1.6132459 -597.24283 0 321400 -597.24283 -597.24283 -0.051973021 -0.18973289 -0.022592922 0.056406751 -597.24283 0 321500 -597.24283 -597.24283 0.53414187 0.92652912 0.096423159 0.57947332 -597.24283 0 321600 -597.24283 -597.24283 -0.0044402997 0.011877441 -0.031566214 0.0063678743 -597.24283 0 321643 -597.24283 -597.24283 0.01576239 0.027831974 -0.084446706 0.1039019 -597.24283 0 Loop time of 1.02969 on 1 procs for 467 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.241440519 -597.242833896 -597.242833896 Force two-norm initial, final = 1.09864 0.000266069 Force max component initial, final = 1.03494 0.000176343 Final line search alpha, max atom move = 1 0.000176343 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76992 | 0.76992 | 0.76992 | 0.0 | 74.77 Neigh | 0.13136 | 0.13136 | 0.13136 | 0.0 | 12.76 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 4.18 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.08471 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321643 -597.36004 -597.36004 -336.91969 174.70295 -159.94423 -1025.5178 -597.36004 0 321700 -597.36386 -597.36386 -51.899836 -94.45923 -193.67103 132.43075 -597.36386 0 321800 -597.36397 -597.36397 -4.7157565 -10.054589 -0.3327284 -3.7599518 -597.36397 0 321900 -597.36398 -597.36398 4.8569217 6.7524849 3.4055877 4.4126924 -597.36398 0 322000 -597.36398 -597.36398 -0.0125913 -0.19753671 0.026470402 0.13329241 -597.36398 0 322100 -597.36398 -597.36398 0.081522027 0.086904237 0.078410318 0.079251527 -597.36398 0 322200 -597.36398 -597.36398 0.25360297 0.17812033 0.24686409 0.3358245 -597.36398 0 322300 -597.36398 -597.36398 0.033796604 -0.0079892765 0.015255754 0.094123335 -597.36398 0 322400 -597.36398 -597.36398 0.12299147 0.57060654 -0.19330852 -0.008323616 -597.36398 0 322500 -597.36398 -597.36398 0.005375751 -0.0080711973 0.0072845091 0.016913941 -597.36398 0 322600 -597.36398 -597.36398 0.00095990864 0.0057544236 0.0069107815 -0.0097854792 -597.36398 0 322700 -597.36398 -597.36398 0.0059659569 0.0059496166 0.0059351487 0.0060131055 -597.36398 0 322707 -597.36398 -597.36398 -0.037281494 -0.018633854 -0.056194407 -0.037016219 -597.36398 0 Loop time of 2.22771 on 1 procs for 1064 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.360037454 -597.363976502 -597.363976502 Force two-norm initial, final = 1.84056 0.000118869 Force max component initial, final = 1.74034 9.53502e-05 Final line search alpha, max atom move = 1 9.53502e-05 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 76.48 Neigh | 0.23162 | 0.23162 | 0.23162 | 0.0 | 10.40 Comm | 0.089925 | 0.089925 | 0.089925 | 0.0 | 4.04 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.05 Other | | 0.2008 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322707 -597.52561 -597.52561 -479.63244 229.49103 -223.54948 -1444.8389 -597.52561 0 322800 -597.53318 -597.53318 11.493587 42.450246 87.585525 -95.555009 -597.53318 0 322900 -597.53321 -597.53321 0.59137177 -7.6134733 12.335501 -2.9479123 -597.53321 0 323000 -597.53322 -597.53322 -1.4191356 1.1977742 -4.2883314 -1.1668496 -597.53322 0 323100 -597.53322 -597.53322 -0.028101668 -0.015595528 -0.11934173 0.050632253 -597.53322 0 323200 -597.53322 -597.53322 -0.10393408 -0.16057283 -0.065629959 -0.085599442 -597.53322 0 323300 -597.53322 -597.53322 -0.015642378 -0.00188408 -0.0086468667 -0.036396186 -597.53322 0 323400 -597.53322 -597.53322 -0.006236035 -0.0056648842 0.0083933713 -0.021436592 -597.53322 0 323500 -597.53322 -597.53322 -0.0028209149 -0.0015374481 -0.00020915841 -0.0067161382 -597.53322 0 323600 -597.53322 -597.53322 -0.0018234626 -0.0029488306 -0.0036110665 0.0010895093 -597.53322 0 323700 -597.53322 -597.53322 -0.00027174819 -0.00082449494 0.00017347873 -0.00016422838 -597.53322 0 323800 -597.53322 -597.53322 -1.883274e-06 -0.00050741565 0.00077777988 -0.00027601405 -597.53322 0 323900 -597.53322 -597.53322 -1.1468603e-08 9.6921932e-08 1.5603179e-08 -1.4693092e-07 -597.53322 0 323955 -597.53322 -597.53322 -9.9341516e-08 -1.3831792e-07 -7.1948744e-08 -8.7757887e-08 -597.53322 0 Loop time of 2.64296 on 1 procs for 1248 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.525612205 -597.533220802 -597.533220802 Force two-norm initial, final = 2.58463 3.54028e-10 Force max component initial, final = 2.45155 2.34632e-10 Final line search alpha, max atom move = 1 2.34632e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0672 | 2.0672 | 2.0672 | 0.0 | 78.22 Neigh | 0.24212 | 0.24212 | 0.24212 | 0.0 | 9.16 Comm | 0.081609 | 0.081609 | 0.081609 | 0.0 | 3.09 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.05 Other | | 0.2503 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323955 -597.73493 -597.73493 -615.31143 275.23572 -314.43788 -1806.7321 -597.73493 0 324000 -597.74648 -597.74648 -100.9438 -188.06744 149.4963 -264.26027 -597.74648 0 324100 -597.74693 -597.74693 -0.44162971 0.028422737 1.832662 -3.1859739 -597.74693 0 324200 -597.74694 -597.74694 -1.7474681 -1.5707367 -2.7689572 -0.90271028 -597.74694 0 324300 -597.74694 -597.74694 -0.5329487 -0.33784588 -0.97458483 -0.28641539 -597.74694 0 324400 -597.74694 -597.74694 -0.24380943 -0.7458583 -0.017569934 0.031999945 -597.74694 0 324470 -597.74694 -597.74694 0.050117028 0.090440259 0.0059403259 0.053970499 -597.74694 0 Loop time of 1.2136 on 1 procs for 515 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.734934185 -597.746940478 -597.746940478 Force two-norm initial, final = 3.23709 0.00018439 Force max component initial, final = 3.06493 0.00015337 Final line search alpha, max atom move = 1 0.00015337 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82445 | 0.82445 | 0.82445 | 0.0 | 67.93 Neigh | 0.24269 | 0.24269 | 0.24269 | 0.0 | 20.00 Comm | 0.050267 | 0.050267 | 0.050267 | 0.0 | 4.14 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.05 Other | | 0.09544 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324470 -597.9815 -597.9815 -705.97825 337.1635 -379.60458 -2075.4937 -597.9815 0 324500 -597.99604 -597.99604 -52.064451 145.5683 -175.46263 -126.29902 -597.99604 0 324600 -597.99762 -597.99762 31.091306 43.947563 1.0135347 48.312821 -597.99762 0 324700 -597.99769 -597.99769 -1.589635 -5.1438596 2.6690627 -2.2941082 -597.99769 0 324800 -597.99769 -597.99769 -0.71492079 -2.6264379 -0.25244465 0.7341202 -597.99769 0 324900 -597.99769 -597.99769 0.20053028 0.11995596 0.45050901 0.031125855 -597.99769 0 324983 -597.99769 -597.99769 -0.047914763 -0.02298822 -0.060405547 -0.060350521 -597.99769 0 Loop time of 1.31847 on 1 procs for 513 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.981496932 -597.997693678 -597.997693678 Force two-norm initial, final = 3.72984 0.000204077 Force max component initial, final = 3.51987 0.000102416 Final line search alpha, max atom move = 1 0.000102416 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85316 | 0.85316 | 0.85316 | 0.0 | 64.71 Neigh | 0.30171 | 0.30171 | 0.30171 | 0.0 | 22.88 Comm | 0.055567 | 0.055567 | 0.055567 | 0.0 | 4.21 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.05 Other | | 0.1073 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 243 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324983 -598.25232 -598.25232 -775.07378 378.1365 -442.16714 -2261.1907 -598.25232 0 325000 -598.26856 -598.26856 -174.73771 -120.42946 -91.873381 -311.91028 -598.26856 0 325100 -598.27114 -598.27114 -30.829576 -5.4868379 -129.42918 42.42729 -598.27114 0 325200 -598.27142 -598.27142 2.0467541 1.4478242 16.627275 -11.934837 -598.27142 0 325300 -598.27142 -598.27142 -0.24843463 -2.2620264 1.9830502 -0.46632765 -598.27142 0 325400 -598.27143 -598.27143 -0.11780841 -0.61758678 0.32663557 -0.06247403 -598.27143 0 325500 -598.27143 -598.27143 -0.26835852 -0.14447806 -0.21441574 -0.44618177 -598.27143 0 325600 -598.27143 -598.27143 0.035756145 0.13551372 0.14016581 -0.1684111 -598.27143 0 325700 -598.27143 -598.27143 -0.029862604 -0.051741668 -0.043973382 0.006127237 -598.27143 0 325800 -598.27143 -598.27143 -0.0017808935 0.0036869582 -0.0014762542 -0.0075533845 -598.27143 0 325900 -598.27143 -598.27143 0.0022706666 -0.0066169417 0.0035435451 0.0098853964 -598.27143 0 325917 -598.27143 -598.27143 0.0020896944 0.0013822917 -0.00025335931 0.0051401509 -598.27143 0 Loop time of 1.92987 on 1 procs for 934 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.252316388 -598.271426951 -598.271426951 Force two-norm initial, final = 4.07203 9.48403e-06 Force max component initial, final = 3.83359 8.71499e-06 Final line search alpha, max atom move = 1 8.71499e-06 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3558 | 1.3558 | 1.3558 | 0.0 | 70.26 Neigh | 0.32086 | 0.32086 | 0.32086 | 0.0 | 16.63 Comm | 0.077241 | 0.077241 | 0.077241 | 0.0 | 4.00 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.05 Other | | 0.1747 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52191 ave 52191 max 52191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52191 Ave neighs/atom = 449.922 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325917 -598.52362 -598.52362 -750.16367 430.84883 -498.97919 -2182.3606 -598.52362 0 326000 -598.54164 -598.54164 -10.670691 46.572487 -44.085491 -34.49907 -598.54164 0 326100 -598.54203 -598.54203 -2.5858329 -21.105145 -4.0480723 17.395718 -598.54203 0 326200 -598.54204 -598.54204 -2.7142139 -2.0817879 -1.5535819 -4.5072719 -598.54204 0 326300 -598.54204 -598.54204 -1.6783077 -0.97602841 -2.0386285 -2.0202662 -598.54204 0 326400 -598.54204 -598.54204 1.1947167 1.9047071 1.4830644 0.19637861 -598.54204 0 326500 -598.54204 -598.54204 -0.070003848 -0.23615853 -0.44020455 0.46635153 -598.54204 0 326600 -598.54204 -598.54204 -0.035120049 0.073615125 -0.057615426 -0.12135985 -598.54204 0 326700 -598.54204 -598.54204 -0.0089173137 -0.17034422 0.12112564 0.022466632 -598.54204 0 326800 -598.54204 -598.54204 -0.0068154158 -0.0064267381 -0.0052319031 -0.0087876064 -598.54204 0 326830 -598.54204 -598.54204 -0.00051503321 -0.00011667018 -0.00086495223 -0.00056347723 -598.54204 0 Loop time of 1.64259 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.523617148 -598.542039292 -598.542039292 Force two-norm initial, final = 3.97684 1.81371e-06 Force max component initial, final = 3.69868 1.4656e-06 Final line search alpha, max atom move = 1 1.4656e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 71.51 Neigh | 0.25766 | 0.25766 | 0.25766 | 0.0 | 15.69 Comm | 0.063925 | 0.063925 | 0.063925 | 0.0 | 3.89 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.06 Other | | 0.1452 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326830 -598.75627 -598.75627 -635.8205 452.16033 -507.10099 -1852.5208 -598.75627 0 326900 -598.76919 -598.76919 -9.5705643 -19.82805 -28.080912 19.197269 -598.76919 0 327000 -598.76944 -598.76944 1.2739322 1.3516564 1.4081 1.06204 -598.76944 0 327100 -598.76945 -598.76945 1.2941953 3.0912279 1.3237801 -0.53242219 -598.76945 0 327200 -598.76945 -598.76945 2.4252683 3.5292041 -1.187017 4.9336179 -598.76945 0 327300 -598.76945 -598.76945 0.032631215 0.02559071 0.027755784 0.044547149 -598.76945 0 327400 -598.76945 -598.76945 -2.6856112e-05 -0.0025371137 0.0003463151 0.0021102302 -598.76945 0 327500 -598.76945 -598.76945 -4.1753537e-05 8.0809216e-06 -1.25951e-05 -0.00012074643 -598.76945 0 327600 -598.76945 -598.76945 5.8214442e-08 -1.4244262e-07 1.0234255e-07 2.147434e-07 -598.76945 0 327655 -598.76945 -598.76945 1.6864177e-09 3.8281064e-09 -3.8318758e-09 5.0630224e-09 -598.76945 0 Loop time of 1.49625 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.756269528 -598.769454634 -598.769454634 Force two-norm initial, final = 3.43734 1.72612e-11 Force max component initial, final = 3.13866 8.57868e-12 Final line search alpha, max atom move = 1 8.57868e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 72.63 Neigh | 0.21477 | 0.21477 | 0.21477 | 0.0 | 14.35 Comm | 0.05777 | 0.05777 | 0.05777 | 0.0 | 3.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.06 Other | | 0.136 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52289 ave 52289 max 52289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52289 Ave neighs/atom = 450.767 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327655 -598.89757 -598.89757 -364.53745 477.41456 -480.94788 -1090.079 -598.89757 0 327700 -598.90196 -598.90196 -7.7935009 -9.6401493 0.78459863 -14.524952 -598.90196 0 327800 -598.90227 -598.90227 -0.2114078 1.2919197 -2.6133351 0.68719197 -598.90227 0 327900 -598.90227 -598.90227 -0.052191422 -0.29864336 0.0139325 0.12813659 -598.90227 0 328000 -598.90227 -598.90227 0.058914742 0.68642096 -0.31818669 -0.19149004 -598.90227 0 328100 -598.90227 -598.90227 -0.10937515 -0.11903521 -0.11020909 -0.09888115 -598.90227 0 328197 -598.90227 -598.90227 0.0027381705 0.0054707641 0.0027512604 -7.5128727e-06 -598.90227 0 Loop time of 1.0694 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.897566562 -598.902270294 -598.902270294 Force two-norm initial, final = 2.22672 1.41442e-05 Force max component initial, final = 1.8464 9.26351e-06 Final line search alpha, max atom move = 1 9.26351e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73702 | 0.73702 | 0.73702 | 0.0 | 68.92 Neigh | 0.19386 | 0.19386 | 0.19386 | 0.0 | 18.13 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 4.02 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.09472 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328197 -598.89372 -598.89372 33.026376 458.36689 -404.27777 44.990009 -598.89372 0 328200 -598.89381 -598.89381 -1.5532872 -6.3094497 1.1945532 0.45503475 -598.89381 0 328300 -598.89381 -598.89381 -0.08161436 0.076500428 -0.73576076 0.41441725 -598.89381 0 328400 -598.89381 -598.89381 -0.18735761 -0.14039127 -0.2899146 -0.13176695 -598.89381 0 328500 -598.89381 -598.89381 -0.056318236 -0.038285002 -0.11198863 -0.018681075 -598.89381 0 328600 -598.89381 -598.89381 -0.022951374 -0.023950605 -0.027534163 -0.017369355 -598.89381 0 328700 -598.89381 -598.89381 -3.5240404e-05 -3.1505368e-05 -6.3750595e-05 -1.0465249e-05 -598.89381 0 328800 -598.89381 -598.89381 1.2352411e-08 -2.7580972e-08 -1.3743835e-07 2.0207655e-07 -598.89381 0 328900 -598.89381 -598.89381 -8.1947936e-08 -1.2465494e-07 -3.8492697e-08 -8.2696169e-08 -598.89381 0 328904 -598.89381 -598.89381 -2.3260277e-08 9.0462693e-08 -1.0524461e-07 -5.4998912e-08 -598.89381 0 Loop time of 1.15507 on 1 procs for 707 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.893721091 -598.893812734 -598.893812734 Force two-norm initial, final = 1.03806 2.59035e-10 Force max component initial, final = 0.776279 1.78262e-10 Final line search alpha, max atom move = 1 1.78262e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9745 | 0.9745 | 0.9745 | 0.0 | 84.37 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 1.96 Comm | 0.040132 | 0.040132 | 0.040132 | 0.0 | 3.47 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.1168 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328904 -598.72051 -598.72051 510.91903 400.16809 -290.47431 1423.0633 -598.72051 0 329000 -598.72749 -598.72749 33.434862 20.951054 34.689478 44.664054 -598.72749 0 329100 -598.72757 -598.72757 -2.0797556 -2.5886852 -1.2247679 -2.4258137 -598.72757 0 329200 -598.72757 -598.72757 1.0358214 3.5246092 2.9398945 -3.3570397 -598.72757 0 329300 -598.72757 -598.72757 0.038445551 0.0302837 0.0048043097 0.080248644 -598.72757 0 329400 -598.72757 -598.72757 0.12532775 0.41324211 0.043374704 -0.080633563 -598.72757 0 329500 -598.72757 -598.72757 0.053806584 -0.051905907 0.11345949 0.099866171 -598.72757 0 329600 -598.72757 -598.72757 0.027993537 0.047093076 0.057211414 -0.020323878 -598.72757 0 329700 -598.72757 -598.72757 0.0098897996 0.028216471 -0.017909669 0.019362597 -598.72757 0 329800 -598.72757 -598.72757 4.5357423e-05 4.1704204e-05 -0.00010102026 0.00019538833 -598.72757 0 329900 -598.72757 -598.72757 6.7652763e-06 9.0238715e-06 5.5276803e-06 5.7442771e-06 -598.72757 0 330000 -598.72757 -598.72757 -1.8835138e-06 -1.8215813e-06 -2.1279617e-06 -1.7009985e-06 -598.72757 0 330043 -598.72757 -598.72757 1.3823847e-07 2.3239813e-07 7.1130844e-08 1.1118645e-07 -598.72757 0 Loop time of 1.93958 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.720507836 -598.727570389 -598.727570389 Force two-norm initial, final = 2.62729 5.41601e-10 Force max component initial, final = 2.41009 3.93651e-10 Final line search alpha, max atom move = 1 3.93651e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5026 | 1.5026 | 1.5026 | 0.0 | 77.47 Neigh | 0.17323 | 0.17323 | 0.17323 | 0.0 | 8.93 Comm | 0.073287 | 0.073287 | 0.073287 | 0.0 | 3.78 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.07 Other | | 0.1889 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330043 -598.40476 -598.40476 938.21641 274.40621 -152.37195 2692.615 -598.40476 0 330100 -598.4279 -598.4279 -10.881596 -121.71247 -51.651486 140.71917 -598.4279 0 330200 -598.42875 -598.42875 -19.313136 -1.1733885 -11.308612 -45.457407 -598.42875 0 330300 -598.42879 -598.42879 -1.3664725 -1.4795686 -1.4949949 -1.1248538 -598.42879 0 330400 -598.42879 -598.42879 -0.84760949 -0.63160301 -0.45409247 -1.457133 -598.42879 0 330480 -598.42879 -598.42879 -0.036794076 -0.046659551 -0.021652623 -0.042070054 -598.42879 0 Loop time of 0.912709 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.404760507 -598.428789971 -598.428789971 Force two-norm initial, final = 4.74266 0.00014893 Force max component initial, final = 4.56106 7.90691e-05 Final line search alpha, max atom move = 1 7.90691e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56495 | 0.56495 | 0.56495 | 0.0 | 61.90 Neigh | 0.23726 | 0.23726 | 0.23726 | 0.0 | 25.99 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 4.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.05 Other | | 0.07123 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 Neighbor list builds = 225 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330480 -598.00809 -598.00809 1239.7049 140.19986 -37.917112 3616.832 -598.00809 0 330500 -598.04397 -598.04397 63.014106 0.4645361 223.14326 -34.565474 -598.04397 0 330600 -598.04863 -598.04863 14.772552 -44.350961 105.81968 -17.151065 -598.04863 0 330700 -598.04889 -598.04889 4.5603484 1.2479482 9.4152996 3.0177974 -598.04889 0 330800 -598.04889 -598.04889 -2.5491643 -3.2081763 0.1060994 -4.5454162 -598.04889 0 330900 -598.04889 -598.04889 0.31620794 0.027443764 0.6452302 0.27594985 -598.04889 0 331000 -598.04889 -598.04889 0.032116198 -0.23200975 -0.31790872 0.64626706 -598.04889 0 331100 -598.04889 -598.04889 -0.00061403124 0.0016584817 -0.00059687343 -0.002903702 -598.04889 0 331200 -598.04889 -598.04889 -1.807742e-05 4.1213715e-05 5.4787862e-05 -0.00015023384 -598.04889 0 331272 -598.04889 -598.04889 1.0631621e-09 -4.9716155e-09 4.161534e-09 3.9995679e-09 -598.04889 0 Loop time of 1.66673 on 1 procs for 792 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.008094037 -598.048894618 -598.048894618 Force two-norm initial, final = 6.33029 2.50011e-11 Force max component initial, final = 6.1287 8.42917e-12 Final line search alpha, max atom move = 1 8.42917e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 66.39 Neigh | 0.35148 | 0.35148 | 0.35148 | 0.0 | 21.09 Comm | 0.069938 | 0.069938 | 0.069938 | 0.0 | 4.20 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.1376 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331272 -597.59122 -597.59122 1345.8486 -13.234735 45.482726 4005.2977 -597.59122 0 331300 -597.63594 -597.63594 0.18635414 415.80597 -40.472724 -374.77419 -597.63594 0 331400 -597.63994 -597.63994 5.7684194 4.2570662 2.5854057 10.462786 -597.63994 0 331500 -597.64006 -597.64006 -3.9470371 -7.9166692 -6.4860776 2.5616355 -597.64006 0 331600 -597.64006 -597.64006 3.0730563 -4.8064267 6.5407192 7.4848762 -597.64006 0 331700 -597.64006 -597.64006 0.014923236 -0.0064613026 -0.112602 0.16383301 -597.64006 0 331800 -597.64006 -597.64006 0.033876773 0.055537104 0.13291254 -0.086819327 -597.64006 0 331900 -597.64006 -597.64006 -0.024865838 -0.021641195 -0.020716265 -0.032240054 -597.64006 0 332000 -597.64006 -597.64006 6.3235189e-05 -8.3127072e-06 0.00015497571 4.3042563e-05 -597.64006 0 332100 -597.64006 -597.64006 8.8833525e-08 2.1508056e-07 4.2259278e-07 -3.7117276e-07 -597.64006 0 332200 -597.64006 -597.64006 -6.3467542e-08 -1.2982587e-07 -3.1932182e-07 2.5874506e-07 -597.64006 0 332238 -597.64006 -597.64006 -4.2607545e-08 -4.457512e-08 -2.419912e-08 -5.9048394e-08 -597.64006 0 Loop time of 1.60275 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.591220095 -597.640064731 -597.640064731 Force two-norm initial, final = 7.00618 1.44339e-10 Force max component initial, final = 6.79008 1.00096e-10 Final line search alpha, max atom move = 1 1.00096e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 72.84 Neigh | 0.23409 | 0.23409 | 0.23409 | 0.0 | 14.61 Comm | 0.06152 | 0.06152 | 0.06152 | 0.0 | 3.84 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.1385 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 228 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332238 -597.19172 -597.19172 1338.8953 -103.5546 85.596244 4034.6443 -597.19172 0 332300 -597.23912 -597.23912 -23.47181 -28.838333 -21.177905 -20.399193 -597.23912 0 332400 -597.24021 -597.24021 -2.5976296 -2.2976318 -2.701827 -2.79343 -597.24021 0 332500 -597.24025 -597.24025 -15.823543 -16.996373 -35.946719 5.4724619 -597.24025 0 332600 -597.24025 -597.24025 -0.4708888 -0.46644627 -0.61824114 -0.32797898 -597.24025 0 332700 -597.24025 -597.24025 0.086671394 -0.14689615 -0.2133948 0.62030513 -597.24025 0 332800 -597.24025 -597.24025 -0.1580849 -0.12895099 -0.099840524 -0.24546319 -597.24025 0 332900 -597.24025 -597.24025 -0.021069073 -0.10506999 -0.13755517 0.17941795 -597.24025 0 333000 -597.24025 -597.24025 0.0018334518 0.0070012303 0.0070314458 -0.0085323207 -597.24025 0 333100 -597.24025 -597.24025 0.012742822 0.042834154 -0.0041413238 -0.00046436364 -597.24025 0 333200 -597.24025 -597.24025 -0.0016856586 0.0039130964 -0.0021654097 -0.0068046624 -597.24025 0 333300 -597.24025 -597.24025 -4.3506845e-06 -1.2172811e-06 -7.9841146e-06 -3.8506577e-06 -597.24025 0 333366 -597.24025 -597.24025 -3.5224551e-09 -1.6250339e-08 -1.4045103e-08 1.9728076e-08 -597.24025 0 Loop time of 1.80631 on 1 procs for 1128 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.191718166 -597.240253584 -597.240253584 Force two-norm initial, final = 7.05785 2.10878e-10 Force max component initial, final = 6.84333 4.56534e-11 Final line search alpha, max atom move = 1 4.56534e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 76.64 Neigh | 0.18697 | 0.18697 | 0.18697 | 0.0 | 10.35 Comm | 0.067755 | 0.067755 | 0.067755 | 0.0 | 3.75 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.06 Other | | 0.1659 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333366 -596.82946 -596.82946 1241.4439 -171.01524 101.31206 3794.0348 -596.82946 0 333400 -596.86886 -596.86886 50.821408 4.3807017 127.98502 20.098502 -596.86886 0 333500 -596.87182 -596.87182 -9.3952442 -32.575956 -14.085066 18.475289 -596.87182 0 333600 -596.87192 -596.87192 -1.3856756 -3.2692091 -2.2877563 1.3999386 -596.87192 0 333700 -596.87193 -596.87193 0.095000473 -1.8084863 3.1482732 -1.0547855 -596.87193 0 333800 -596.87193 -596.87193 -0.60174039 -0.47215139 -0.15413316 -1.1789366 -596.87193 0 333900 -596.87193 -596.87193 -0.025267842 0.0086146994 -0.049160108 -0.035258118 -596.87193 0 334000 -596.87193 -596.87193 -0.022300993 0.018432729 -0.043680749 -0.041654958 -596.87193 0 334100 -596.87193 -596.87193 -0.0060096912 -0.00095421252 -0.0092104276 -0.0078644333 -596.87193 0 334200 -596.87193 -596.87193 -0.011682275 -0.0091144896 -0.011070268 -0.014862068 -596.87193 0 334300 -596.87193 -596.87193 -0.0016967051 -0.0019328242 -0.0016916952 -0.0014655958 -596.87193 0 334400 -596.87193 -596.87193 -0.0017215869 -0.00085175176 -0.0022369946 -0.0020760143 -596.87193 0 334500 -596.87193 -596.87193 -2.2758497e-08 1.3269966e-06 -1.1676004e-06 -2.2767167e-07 -596.87193 0 334600 -596.87193 -596.87193 -1.4688207e-08 -1.6049513e-08 -9.4829911e-09 -1.8532116e-08 -596.87193 0 334603 -596.87193 -596.87193 -4.8511716e-10 4.0082087e-09 3.6047674e-10 -5.8240369e-09 -596.87193 0 Loop time of 2.04206 on 1 procs for 1237 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.829457913 -596.871927159 -596.871927159 Force two-norm initial, final = 6.63991 1.3327e-11 Force max component initial, final = 6.43864 9.8833e-12 Final line search alpha, max atom move = 1 9.8833e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 74.87 Neigh | 0.25016 | 0.25016 | 0.25016 | 0.0 | 12.25 Comm | 0.077141 | 0.077141 | 0.077141 | 0.0 | 3.78 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.02 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.06 Other | | 0.1843 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334603 -596.5133 -596.5133 1109.5034 -199.48536 106.93793 3421.0575 -596.5133 0 334700 -596.54713 -596.54713 12.425832 21.076209 48.033658 -31.832371 -596.54713 0 334800 -596.54748 -596.54748 5.0000589 5.6916675 11.214601 -1.9060919 -596.54748 0 334900 -596.54749 -596.54749 -1.5566991 -2.6543506 4.1078851 -6.1236319 -596.54749 0 335000 -596.54749 -596.54749 0.53272087 0.95254371 -2.5314611 3.17708 -596.54749 0 335100 -596.54749 -596.54749 0.25691377 0.67024178 0.02951738 0.070982142 -596.54749 0 335200 -596.54749 -596.54749 0.040184482 0.010963916 0.082444204 0.027145325 -596.54749 0 335218 -596.54749 -596.54749 0.011482607 0.0073871391 0.0071769663 0.019883716 -596.54749 0 Loop time of 1.05383 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.513304438 -596.547486627 -596.547486627 Force two-norm initial, final = 5.98836 4.01897e-05 Force max component initial, final = 5.80867 3.37604e-05 Final line search alpha, max atom move = 1 3.37604e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73752 | 0.73752 | 0.73752 | 0.0 | 69.98 Neigh | 0.18455 | 0.18455 | 0.18455 | 0.0 | 17.51 Comm | 0.042239 | 0.042239 | 0.042239 | 0.0 | 4.01 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.06 Other | | 0.08876 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335218 -596.24587 -596.24587 924.30709 -229.98177 83.822559 2919.0805 -596.24587 0 335300 -596.27086 -596.27086 -27.34403 -51.824508 -6.8200236 -23.38756 -596.27086 0 335400 -596.27115 -596.27115 9.2438227 -1.7925208 2.7422108 26.781778 -596.27115 0 335500 -596.27116 -596.27116 1.1697773 -0.28557775 6.4025184 -2.6076088 -596.27116 0 335600 -596.27117 -596.27117 0.49736832 0.4993835 0.53085462 0.46186683 -596.27117 0 335700 -596.27117 -596.27117 -0.32597301 0.025112016 -0.63134718 -0.37168387 -596.27117 0 335800 -596.27117 -596.27117 -0.09040776 -0.0025593732 -0.18525113 -0.08341278 -596.27117 0 335900 -596.27117 -596.27117 -0.047132604 -0.018636801 -0.071592811 -0.051168199 -596.27117 0 336000 -596.27117 -596.27117 0.038781996 0.11655968 0.077463935 -0.077677625 -596.27117 0 336100 -596.27117 -596.27117 -0.0030580373 -0.0037832557 -0.0082637356 0.0028728794 -596.27117 0 336200 -596.27117 -596.27117 9.1872149e-05 0.00039191359 0.00015468742 -0.00027098455 -596.27117 0 336300 -596.27117 -596.27117 -2.5826887e-06 -2.2577009e-06 -2.7784684e-06 -2.7118968e-06 -596.27117 0 336387 -596.27117 -596.27117 4.8724765e-08 8.6591502e-08 2.0597713e-08 3.8985079e-08 -596.27117 0 Loop time of 1.84796 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.245873009 -596.271166151 -596.271166151 Force two-norm initial, final = 5.11735 1.68094e-10 Force max component initial, final = 4.95872 1.47164e-10 Final line search alpha, max atom move = 1 1.47164e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 76.53 Neigh | 0.19344 | 0.19344 | 0.19344 | 0.0 | 10.47 Comm | 0.070387 | 0.070387 | 0.070387 | 0.0 | 3.81 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.06 Other | | 0.1685 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 198 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336387 -596.02578 -596.02578 761.43564 -209.32228 76.883752 2416.7454 -596.02578 0 336400 -596.03993 -596.03993 -53.660396 -71.258823 -118.08653 28.364166 -596.03993 0 336500 -596.04328 -596.04328 -45.828423 -10.788224 -129.70761 3.0105634 -596.04328 0 336600 -596.04334 -596.04334 -1.3509274 1.3864715 -10.267061 4.8278078 -596.04334 0 336700 -596.04334 -596.04334 0.22365729 0.053888599 0.29859813 0.31848515 -596.04334 0 336800 -596.04334 -596.04334 0.044232343 0.2637281 -0.47789995 0.34686888 -596.04334 0 336900 -596.04334 -596.04334 0.0019293575 -0.042507672 0.034150554 0.014145191 -596.04334 0 337000 -596.04334 -596.04334 0.002742698 0.0041848389 0.0013098705 0.0027333847 -596.04334 0 337100 -596.04334 -596.04334 -2.2525887e-05 0.00011547161 0.00011005605 -0.00029310532 -596.04334 0 337109 -596.04334 -596.04334 -1.9305184e-05 -1.2739555e-07 -3.8608237e-05 -1.9179919e-05 -596.04334 0 Loop time of 1.19517 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.025782354 -596.043340281 -596.043340281 Force two-norm initial, final = 4.23962 7.69693e-08 Force max component initial, final = 4.10707 6.5632e-08 Final line search alpha, max atom move = 1 6.5632e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87543 | 0.87543 | 0.87543 | 0.0 | 73.25 Neigh | 0.16731 | 0.16731 | 0.16731 | 0.0 | 14.00 Comm | 0.046577 | 0.046577 | 0.046577 | 0.0 | 3.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.1049 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337109 -595.85194 -595.85194 609.53102 -168.33351 69.440022 1927.4865 -595.85194 0 337200 -595.86303 -595.86303 -7.1762571 -43.406057 -3.0486655 24.925951 -595.86303 0 337300 -595.86316 -595.86316 -6.6326062 -3.4975508 -5.8234521 -10.576816 -595.86316 0 337400 -595.86316 -595.86316 1.1850723 0.82541583 0.76304682 1.9667543 -595.86316 0 337500 -595.86316 -595.86316 1.1332065 1.339244 0.76426432 1.2961111 -595.86316 0 337600 -595.86316 -595.86316 0.30207826 0.91679804 0.31575857 -0.32632184 -595.86316 0 337700 -595.86316 -595.86316 0.24749882 0.31158349 0.5861234 -0.15521043 -595.86316 0 337800 -595.86316 -595.86316 0.14396732 0.070299811 0.4852191 -0.12361694 -595.86316 0 337900 -595.86316 -595.86316 0.023202258 0.026047436 0.01105432 0.032505016 -595.86316 0 338000 -595.86316 -595.86316 0.011745132 0.0057384406 0.022031399 0.0074655558 -595.86316 0 338100 -595.86316 -595.86316 0.0041207711 0.0064555858 0.00019518575 0.0057115417 -595.86316 0 338200 -595.86316 -595.86316 0.00014605304 0.00028790777 2.5591273e-05 0.00012466008 -595.86316 0 338300 -595.86316 -595.86316 -6.1985125e-07 -4.9282153e-07 -6.8552863e-07 -6.8120359e-07 -595.86316 0 338329 -595.86316 -595.86316 3.9464133e-09 3.0617985e-08 2.9090453e-09 -2.168779e-08 -595.86316 0 Loop time of 1.92588 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.85193667 -595.863162111 -595.863162111 Force two-norm initial, final = 3.38081 7.89776e-11 Force max component initial, final = 3.27675 5.20672e-11 Final line search alpha, max atom move = 1 5.20672e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 77.75 Neigh | 0.17351 | 0.17351 | 0.17351 | 0.0 | 9.01 Comm | 0.072679 | 0.072679 | 0.072679 | 0.0 | 3.77 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.07 Other | | 0.1807 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338329 -595.72288 -595.72288 445.69271 -137.90231 46.305428 1428.675 -595.72288 0 338400 -595.72905 -595.72905 -15.313053 -20.428857 -19.204874 -6.3054288 -595.72905 0 338500 -595.72914 -595.72914 1.3385555 -0.59968705 5.3327901 -0.71743655 -595.72914 0 338600 -595.72914 -595.72914 -0.56825371 -0.48269912 -0.67327099 -0.54879102 -595.72914 0 338700 -595.72914 -595.72914 0.1920333 0.18102003 0.24226299 0.15281688 -595.72914 0 338800 -595.72914 -595.72914 0.022440255 0.02377146 0.058595815 -0.015046509 -595.72914 0 338900 -595.72914 -595.72914 0.00030200277 0.00027843914 0.00032471365 0.00030285551 -595.72914 0 339000 -595.72914 -595.72914 1.990631e-05 2.4062801e-05 1.0263468e-05 2.5392662e-05 -595.72914 0 339100 -595.72914 -595.72914 1.6091377e-07 1.4948431e-07 1.661097e-07 1.6714729e-07 -595.72914 0 339133 -595.72914 -595.72914 -3.2843574e-08 -2.5296733e-07 -2.9088292e-08 1.835249e-07 -595.72914 0 Loop time of 1.33025 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.722875494 -595.729143533 -595.729143533 Force two-norm initial, final = 2.50766 5.63309e-10 Force max component initial, final = 2.42946 4.30271e-10 Final line search alpha, max atom move = 1 4.30271e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 75.27 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 11.64 Comm | 0.050969 | 0.050969 | 0.050969 | 0.0 | 3.83 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.122 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 143 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339133 -595.63693 -595.63693 291.07305 -104.38361 28.065939 949.53682 -595.63693 0 339200 -595.63966 -595.63966 -16.76277 0.029791948 -51.611419 1.2933178 -595.63966 0 339300 -595.63973 -595.63973 -1.0693118 -1.7202268 1.6824898 -3.1701982 -595.63973 0 339400 -595.63973 -595.63973 1.190202 3.2928529 -0.20941983 0.48717285 -595.63973 0 339414 -595.63973 -595.63973 -0.17054284 -0.18925728 -0.13443955 -0.18793171 -595.63973 0 Loop time of 0.499735 on 1 procs for 281 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.636926963 -595.639730787 -595.639730787 Force two-norm initial, final = 1.66842 0.000572974 Force max component initial, final = 1.61503 0.000321951 Final line search alpha, max atom move = 1 0.000321951 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32886 | 0.32886 | 0.32886 | 0.0 | 65.81 Neigh | 0.11097 | 0.11097 | 0.11097 | 0.0 | 22.21 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 4.13 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.05 Other | | 0.03892 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339414 -595.59313 -595.59313 173.35507 -19.824311 35.05909 504.83044 -595.59313 0 339500 -595.59389 -595.59389 -22.694346 -3.3354838 -41.041768 -23.705785 -595.59389 0 339600 -595.5939 -595.5939 0.8906576 5.3701513 -2.0459374 -0.65224112 -595.5939 0 339700 -595.5939 -595.5939 -0.51479989 0.056764382 -0.42838848 -1.1727756 -595.5939 0 339800 -595.5939 -595.5939 6.1695841e-05 0.0012064095 -0.0011429723 0.00012165023 -595.5939 0 339900 -595.5939 -595.5939 5.6204048e-06 -1.3191051e-05 -1.704261e-05 4.7094875e-05 -595.5939 0 340000 -595.5939 -595.5939 -3.1261617e-08 -4.2329286e-09 -1.0335088e-07 1.3798951e-08 -595.5939 0 340041 -595.5939 -595.5939 1.6865945e-08 -6.7655173e-09 1.0116546e-08 4.7246807e-08 -595.5939 0 Loop time of 1.02384 on 1 procs for 627 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.593126931 -595.593897265 -595.593897265 Force two-norm initial, final = 0.882769 9.03064e-11 Force max component initial, final = 0.858771 8.03725e-11 Final line search alpha, max atom move = 1 8.03725e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7788 | 0.7788 | 0.7788 | 0.0 | 76.07 Neigh | 0.10212 | 0.10212 | 0.10212 | 0.0 | 9.97 Comm | 0.03619 | 0.03619 | 0.03619 | 0.0 | 3.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.106 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340041 -595.59129 -595.59129 0.57246313 -13.60267 -1.5424684 16.862528 -595.59129 0 340100 -595.59129 -595.59129 0.38159461 0.21506327 0.77711388 0.15260666 -595.59129 0 340200 -595.59129 -595.59129 0.05965422 0.59593128 -0.43205255 0.01508393 -595.59129 0 340300 -595.59129 -595.59129 -0.014507739 -0.053175029 -0.0013752018 0.011027014 -595.59129 0 340400 -595.59129 -595.59129 0.058346179 0.069157941 0.069899332 0.035981266 -595.59129 0 340500 -595.59129 -595.59129 0.00028726139 -0.00095663642 0.0016955654 0.00012285524 -595.59129 0 340600 -595.59129 -595.59129 6.4521597e-05 6.2916659e-05 8.8152519e-05 4.2495614e-05 -595.59129 0 340700 -595.59129 -595.59129 5.0879197e-07 1.0111781e-06 5.1505154e-07 1.462812e-10 -595.59129 0 340785 -595.59129 -595.59129 -9.3608346e-09 9.4073682e-08 3.9507452e-08 -1.6166364e-07 -595.59129 0 Loop time of 1.17177 on 1 procs for 744 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.591289869 -595.591292031 -595.591292031 Force two-norm initial, final = 0.0386594 3.268e-10 Force max component initial, final = 0.0286874 2.7503e-10 Final line search alpha, max atom move = 1 2.7503e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 86.03 Neigh | 0.004267 | 0.004267 | 0.004267 | 0.0 | 0.36 Comm | 0.047072 | 0.047072 | 0.047072 | 0.0 | 4.02 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.1114 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340785 -595.63107 -595.63107 -125.52067 44.925951 -13.606395 -407.88156 -595.63107 0 340800 -595.63151 -595.63151 38.361641 -24.473908 -0.3134655 139.8723 -595.63151 0 340900 -595.63162 -595.63162 -2.2405734 -1.0255853 -4.9038397 -0.79229503 -595.63162 0 341000 -595.63162 -595.63162 0.18434968 0.30367941 -0.18910479 0.43847441 -595.63162 0 341100 -595.63162 -595.63162 0.14951968 0.58153784 -0.075664698 -0.057314103 -595.63162 0 341200 -595.63162 -595.63162 0.034772797 -0.0076456106 0.069336111 0.04262789 -595.63162 0 341225 -595.63162 -595.63162 -0.072376739 -0.17311549 0.044301723 -0.088316449 -595.63162 0 Loop time of 0.852059 on 1 procs for 440 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.631070568 -595.631619417 -595.631619417 Force two-norm initial, final = 0.716941 0.00034334 Force max component initial, final = 0.69391 0.000294492 Final line search alpha, max atom move = 1 0.000294492 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61895 | 0.61895 | 0.61895 | 0.0 | 72.64 Neigh | 0.1234 | 0.1234 | 0.1234 | 0.0 | 14.48 Comm | 0.040429 | 0.040429 | 0.040429 | 0.0 | 4.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.06868 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341225 -595.71295 -595.71295 -251.75393 99.066121 -18.035886 -836.29203 -595.71295 0 341300 -595.71523 -595.71523 14.290031 29.267779 21.004404 -7.4020904 -595.71523 0 341400 -595.71529 -595.71529 0.5590716 -6.3660115 5.8059967 2.2372296 -595.71529 0 341500 -595.71529 -595.71529 0.30655214 -0.45824155 0.72076186 0.65713612 -595.71529 0 341600 -595.71529 -595.71529 -0.0027926856 -0.0097142689 -0.0083959883 0.0097322004 -595.71529 0 341700 -595.71529 -595.71529 -0.020072098 -0.0096092111 0.0022808522 -0.052887934 -595.71529 0 341800 -595.71529 -595.71529 -0.00049468814 -0.0004755392 -0.00082876105 -0.00017976417 -595.71529 0 341900 -595.71529 -595.71529 -0.00058327068 -0.003851945 0.0023186027 -0.00021646981 -595.71529 0 342000 -595.71529 -595.71529 -2.4480909e-06 4.8387718e-06 2.7493456e-06 -1.493239e-05 -595.71529 0 342027 -595.71529 -595.71529 -1.9016484e-07 1.7192304e-06 3.6409696e-06 -5.9306946e-06 -595.71529 0 Loop time of 1.45255 on 1 procs for 802 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.712945144 -595.715289431 -595.715289431 Force two-norm initial, final = 1.47065 1.28227e-08 Force max component initial, final = 1.42265 1.0089e-08 Final line search alpha, max atom move = 1 1.0089e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 75.78 Neigh | 0.18811 | 0.18811 | 0.18811 | 0.0 | 12.95 Comm | 0.048748 | 0.048748 | 0.048748 | 0.0 | 3.36 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1139 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342027 -595.83787 -595.83787 -398.74121 107.89638 -41.994894 -1262.1251 -595.83787 0 342100 -595.8432 -595.8432 -70.887111 38.637335 -51.132565 -200.1661 -595.8432 0 342200 -595.84329 -595.84329 -3.0297649 8.047934 -9.005799 -8.1314297 -595.84329 0 342300 -595.8433 -595.8433 0.77663117 1.6044587 1.8150405 -1.0896056 -595.8433 0 342400 -595.8433 -595.8433 -0.72009366 -0.89748439 -0.98711229 -0.27568429 -595.8433 0 342500 -595.8433 -595.8433 0.11328738 0.27175122 0.12567828 -0.057567358 -595.8433 0 342600 -595.8433 -595.8433 -0.00031544857 -0.00026459642 -0.00035833303 -0.00032341625 -595.8433 0 342700 -595.8433 -595.8433 -6.9694545e-07 -3.2917906e-06 8.5248497e-06 -7.3238955e-06 -595.8433 0 342800 -595.8433 -595.8433 1.7741712e-08 3.0046254e-07 -4.72072e-07 2.2483459e-07 -595.8433 0 342832 -595.8433 -595.8433 1.8371304e-07 1.0321756e-07 2.6735862e-07 1.8056294e-07 -595.8433 0 Loop time of 1.49888 on 1 procs for 805 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.837870698 -595.843298923 -595.843298923 Force two-norm initial, final = 2.21292 5.7971e-10 Force max component initial, final = 2.14677 4.54669e-10 Final line search alpha, max atom move = 1 4.54669e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1124 | 1.1124 | 1.1124 | 0.0 | 74.22 Neigh | 0.16619 | 0.16619 | 0.16619 | 0.0 | 11.09 Comm | 0.061619 | 0.061619 | 0.061619 | 0.0 | 4.11 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.06 Other | | 0.1576 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342832 -596.00737 -596.00737 -530.32043 142.22105 -60.521966 -1672.6604 -596.00737 0 342900 -596.01686 -596.01686 21.011507 15.515929 25.059315 22.459276 -596.01686 0 343000 -596.0171 -596.0171 3.1469751 -0.73634479 7.3354317 2.8418384 -596.0171 0 343100 -596.0171 -596.0171 -0.67172519 4.3828309 -4.4192321 -1.9787744 -596.0171 0 343200 -596.01711 -596.01711 -1.6361506 -2.1274275 -3.2089017 0.42787737 -596.01711 0 343300 -596.01711 -596.01711 -0.10833971 -0.30446232 -0.2821221 0.26156529 -596.01711 0 343400 -596.01711 -596.01711 0.0085740922 -0.034492703 0.037815135 0.022399844 -596.01711 0 343500 -596.01711 -596.01711 -0.00021846692 0.0035178154 0.0034503642 -0.0076235804 -596.01711 0 343600 -596.01711 -596.01711 -6.179312e-05 -0.00027616282 -0.00036593879 0.00045672224 -596.01711 0 343700 -596.01711 -596.01711 -1.0084817e-05 -9.6072772e-06 -9.4117755e-06 -1.1235397e-05 -596.01711 0 343800 -596.01711 -596.01711 6.6558512e-09 4.0490439e-08 -2.5713399e-08 5.1905139e-09 -596.01711 0 343829 -596.01711 -596.01711 -6.1100487e-08 -1.1091591e-07 3.1628392e-08 -1.0401394e-07 -596.01711 0 Loop time of 1.82426 on 1 procs for 997 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.00736847 -596.017105516 -596.017105516 Force two-norm initial, final = 2.93307 4.15568e-10 Force max component initial, final = 2.84447 1.88562e-10 Final line search alpha, max atom move = 1 1.88562e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.405 | 1.405 | 1.405 | 0.0 | 77.02 Neigh | 0.18132 | 0.18132 | 0.18132 | 0.0 | 9.94 Comm | 0.08149 | 0.08149 | 0.08149 | 0.0 | 4.47 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.06 Other | | 0.1552 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 183 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343829 -596.2229 -596.2229 -657.28899 164.11004 -66.044375 -2069.9326 -596.2229 0 343900 -596.23763 -596.23763 36.570871 43.565131 48.845313 17.302168 -596.23763 0 344000 -596.23813 -596.23813 -8.3067751 -6.6727614 -21.097789 2.8502254 -596.23813 0 344100 -596.23814 -596.23814 -1.9720942 3.708725 -7.1979574 -2.4270503 -596.23814 0 344200 -596.23814 -596.23814 -0.32309185 -1.5430662 0.022801352 0.55098927 -596.23814 0 344300 -596.23814 -596.23814 -0.0083818612 -0.016028606 -0.014375727 0.0052587502 -596.23814 0 344400 -596.23814 -596.23814 -0.011932029 -0.022790532 -0.013002645 -2.9102951e-06 -596.23814 0 344500 -596.23814 -596.23814 -4.1901761e-05 -0.00036171851 0.00044366899 -0.00020765577 -596.23814 0 344600 -596.23814 -596.23814 -3.0543725e-08 5.1319066e-07 -5.1655178e-07 -8.8270064e-08 -596.23814 0 344665 -596.23814 -596.23814 -8.2461185e-09 2.6688038e-09 1.1074086e-09 -2.8514568e-08 -596.23814 0 Loop time of 1.5595 on 1 procs for 836 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.222902374 -596.23814143 -596.23814143 Force two-norm initial, final = 3.62789 7.01776e-11 Force max component initial, final = 3.51908 4.84776e-11 Final line search alpha, max atom move = 1 4.84776e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 71.86 Neigh | 0.20569 | 0.20569 | 0.20569 | 0.0 | 13.19 Comm | 0.085255 | 0.085255 | 0.085255 | 0.0 | 5.47 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.1469 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344665 -596.48571 -596.48571 -789.48846 168.55004 -85.11091 -2451.9045 -596.48571 0 344700 -596.50615 -596.50615 -1.4409048 96.608912 -16.420814 -84.510812 -596.50615 0 344800 -596.50746 -596.50746 16.540442 18.535377 30.956222 0.1297288 -596.50746 0 344900 -596.50754 -596.50754 -0.69510741 -0.31836977 -0.91087213 -0.85608033 -596.50754 0 345000 -596.50755 -596.50755 -0.83086119 -2.8689936 -1.0750559 1.4514659 -596.50755 0 345100 -596.50755 -596.50755 -0.28896129 0.024028003 -0.89637644 0.0054645738 -596.50755 0 345200 -596.50755 -596.50755 0.053557451 -0.11929361 0.15484418 0.12512177 -596.50755 0 345300 -596.50755 -596.50755 -0.041782576 0.08870285 -0.26074571 0.046695127 -596.50755 0 345400 -596.50755 -596.50755 0.008089892 0.0035566543 -0.04881339 0.069526411 -596.50755 0 345500 -596.50755 -596.50755 -0.0031353013 -0.0038424144 -0.00038026228 -0.0051832271 -596.50755 0 345600 -596.50755 -596.50755 -0.00041877359 -8.3710155e-06 -0.0015997669 0.00035181719 -596.50755 0 345700 -596.50755 -596.50755 -1.9697089e-05 -5.4726023e-05 -8.8301699e-06 4.4649267e-06 -596.50755 0 345800 -596.50755 -596.50755 -5.4520671e-07 -3.7993253e-07 -4.0389392e-07 -8.5179368e-07 -596.50755 0 345864 -596.50755 -596.50755 -1.295655e-08 6.1144847e-08 1.1004749e-08 -1.1101925e-07 -596.50755 0 Loop time of 2.26622 on 1 procs for 1199 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.485714888 -596.507549888 -596.507549888 Force two-norm initial, final = 4.29479 2.18394e-10 Force max component initial, final = 4.16704 1.8868e-10 Final line search alpha, max atom move = 1 1.8868e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7018 | 1.7018 | 1.7018 | 0.0 | 75.09 Neigh | 0.3001 | 0.3001 | 0.3001 | 0.0 | 13.24 Comm | 0.088002 | 0.088002 | 0.088002 | 0.0 | 3.88 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.06 Other | | 0.1748 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 Neighbor list builds = 252 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345864 -596.79618 -596.79618 -911.96875 160.60137 -98.795485 -2797.7121 -596.79618 0 345900 -596.82353 -596.82353 -213.11219 -237.84992 -4.4454447 -397.0412 -596.82353 0 346000 -596.82524 -596.82524 0.13000683 2.2785959 -0.20029392 -1.6882815 -596.82524 0 346100 -596.82525 -596.82525 -1.7345832 0.21280713 -3.7302675 -1.6862893 -596.82525 0 346200 -596.82526 -596.82526 0.048394466 -0.84240661 0.016357597 0.97123242 -596.82526 0 346300 -596.82526 -596.82526 0.050688158 0.75437386 -0.13209865 -0.47021074 -596.82526 0 346400 -596.82526 -596.82526 0.024253888 -0.10186466 -0.041212239 0.21583856 -596.82526 0 346500 -596.82526 -596.82526 -0.0012772234 0.013665322 -0.030881763 0.013384771 -596.82526 0 346600 -596.82526 -596.82526 -0.00094794202 0.001258164 0.0046037483 -0.0087057384 -596.82526 0 346700 -596.82526 -596.82526 0.0010081671 0.00061178433 0.0019758967 0.00043682039 -596.82526 0 346800 -596.82526 -596.82526 8.5888519e-06 1.7710876e-05 -1.3493952e-05 2.1549632e-05 -596.82526 0 346900 -596.82526 -596.82526 3.4250268e-08 1.3131843e-07 -2.5589046e-07 2.2732283e-07 -596.82526 0 347000 -596.82526 -596.82526 -2.3368121e-09 -9.5030789e-09 3.1327437e-09 -6.4010116e-10 -596.82526 0 347013 -596.82526 -596.82526 1.1536942e-08 2.1707782e-08 1.8462586e-08 -5.5595415e-09 -596.82526 0 Loop time of 2.07025 on 1 procs for 1149 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.796175669 -596.825258451 -596.825258451 Force two-norm initial, final = 4.89801 5.04691e-11 Force max component initial, final = 4.75281 3.6858e-11 Final line search alpha, max atom move = 1 3.6858e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5958 | 1.5958 | 1.5958 | 0.0 | 77.08 Neigh | 0.23269 | 0.23269 | 0.23269 | 0.0 | 11.24 Comm | 0.067997 | 0.067997 | 0.067997 | 0.0 | 3.28 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.06 Other | | 0.1723 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 Neighbor list builds = 207 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347013 -597.15113 -597.15113 -1030.3892 134.1559 -87.677187 -3137.6462 -597.15113 0 347100 -597.18723 -597.18723 36.05906 8.8461002 30.421526 68.909553 -597.18723 0 347200 -597.18756 -597.18756 0.56503967 6.0972965 1.0525178 -5.4546953 -597.18756 0 347300 -597.18759 -597.18759 6.3143268 8.3144457 -0.98700708 11.615542 -597.18759 0 347400 -597.18759 -597.18759 0.10515652 0.6779292 0.027808153 -0.3902678 -597.18759 0 347500 -597.18759 -597.18759 -0.0005581557 -0.005345376 -0.0075051538 0.011176063 -597.18759 0 347600 -597.18759 -597.18759 -0.00066361969 0.00030921077 -0.0019250413 -0.00037502855 -597.18759 0 347700 -597.18759 -597.18759 0.00023170855 0.00032356815 0.00020300924 0.00016854827 -597.18759 0 347800 -597.18759 -597.18759 5.2443353e-07 6.7251498e-07 9.8279064e-07 -8.2005036e-08 -597.18759 0 347884 -597.18759 -597.18759 -1.3103557e-08 -9.0847683e-09 -1.6593449e-08 -1.3632455e-08 -597.18759 0 Loop time of 1.59065 on 1 procs for 871 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.151126844 -597.187589961 -597.187589961 Force two-norm initial, final = 5.48425 4.83116e-11 Force max component initial, final = 5.32783 2.81634e-11 Final line search alpha, max atom move = 1 2.81634e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 72.02 Neigh | 0.23725 | 0.23725 | 0.23725 | 0.0 | 14.92 Comm | 0.06354 | 0.06354 | 0.06354 | 0.0 | 3.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.1432 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 214 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347884 -597.54207 -597.54207 -1082.4918 91.197322 -71.538358 -3267.1344 -597.54207 0 347900 -597.57705 -597.57705 -409.22798 -1094.8926 -135.46845 2.6770972 -597.57705 0 348000 -597.58343 -597.58343 -25.592279 -30.630568 -41.539336 -4.6069322 -597.58343 0 348100 -597.58353 -597.58353 -6.438469 -13.937963 2.5692708 -7.9467151 -597.58353 0 348200 -597.58354 -597.58354 -0.10121862 1.7550735 -1.9312746 -0.12745474 -597.58354 0 348300 -597.58354 -597.58354 -0.30032111 -0.12672148 -0.45614325 -0.31809861 -597.58354 0 348400 -597.58354 -597.58354 0.020963628 0.14393934 -0.066417415 -0.014631039 -597.58354 0 348500 -597.58354 -597.58354 0.0092582203 0.0095032984 0.017364462 0.00090690031 -597.58354 0 348580 -597.58354 -597.58354 3.2127975e-05 -4.5385396e-05 0.0001539163 -1.2146978e-05 -597.58354 0 Loop time of 1.20204 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.542066457 -597.583538406 -597.583538406 Force two-norm initial, final = 5.71375 2.86366e-07 Force max component initial, final = 5.54486 2.61099e-07 Final line search alpha, max atom move = 1 2.61099e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85059 | 0.85059 | 0.85059 | 0.0 | 70.76 Neigh | 0.19738 | 0.19738 | 0.19738 | 0.0 | 16.42 Comm | 0.048169 | 0.048169 | 0.048169 | 0.0 | 4.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.105 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 194 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348580 -597.94922 -597.94922 -1097.7133 23.367428 -37.104972 -3279.4023 -597.94922 0 348600 -597.98558 -597.98558 -753.77956 -1073.7249 -855.97215 -331.64164 -597.98558 0 348700 -597.9917 -597.9917 -195.23931 -196.21311 -207.70788 -181.79692 -597.9917 0 348800 -597.99189 -597.99189 27.058105 50.111526 30.767787 0.29500126 -597.99189 0 348900 -597.9919 -597.9919 -1.2252081 0.56587662 -8.6410514 4.3995505 -597.9919 0 349000 -597.9919 -597.9919 -1.0714392 0.54096319 -3.893171 0.13789009 -597.9919 0 349100 -597.9919 -597.9919 0.19637106 0.26178847 0.42300725 -0.095682529 -597.9919 0 349160 -597.9919 -597.9919 0.024839903 -0.055648419 -0.0070191376 0.13718726 -597.9919 0 Loop time of 1.09739 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.949220413 -597.991899569 -597.991899569 Force two-norm initial, final = 5.73443 0.000259776 Force max component initial, final = 5.56275 0.000232723 Final line search alpha, max atom move = 1 0.000232723 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71276 | 0.71276 | 0.71276 | 0.0 | 64.95 Neigh | 0.24964 | 0.24964 | 0.24964 | 0.0 | 22.75 Comm | 0.045969 | 0.045969 | 0.045969 | 0.0 | 4.19 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.06 Other | | 0.08821 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 Neighbor list builds = 239 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349160 -598.34018 -598.34018 -1036.0999 -81.326259 14.657902 -3041.6314 -598.34018 0 349200 -598.37409 -598.37409 -27.136523 50.854113 -60.618477 -71.645205 -598.37409 0 349300 -598.37717 -598.37717 -3.6697531 2.5839255 -2.3844664 -11.208718 -598.37717 0 349400 -598.37719 -598.37719 2.2897534 1.0883568 3.5968491 2.1840542 -598.37719 0 349500 -598.37719 -598.37719 -0.139326 -0.22294748 -0.25746184 0.062431317 -598.37719 0 349600 -598.37719 -598.37719 -0.7858641 -0.95660925 -0.93350906 -0.467474 -598.37719 0 349700 -598.37719 -598.37719 0.030818141 0.032924208 0.036281814 0.023248403 -598.37719 0 349800 -598.37719 -598.37719 0.00060859635 0.0022588791 -0.0010386979 0.0006056078 -598.37719 0 349900 -598.37719 -598.37719 -1.261772e-05 -5.5187177e-05 2.8718965e-05 -1.1384948e-05 -598.37719 0 350000 -598.37719 -598.37719 -1.8634368e-08 -3.1297494e-08 1.7324422e-08 -4.1930031e-08 -598.37719 0 350061 -598.37719 -598.37719 6.6247947e-09 6.4759005e-08 4.2745221e-09 -4.9159143e-08 -598.37719 0 Loop time of 1.5318 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.340175049 -598.377192598 -598.377192598 Force two-norm initial, final = 5.32177 1.41997e-10 Force max component initial, final = 5.15674 1.09727e-10 Final line search alpha, max atom move = 1 1.09727e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 72.06 Neigh | 0.22974 | 0.22974 | 0.22974 | 0.0 | 15.00 Comm | 0.061113 | 0.061113 | 0.061113 | 0.0 | 3.99 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.1359 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 231 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350061 -598.665 -598.665 -843.01134 -212.72982 125.24776 -2441.5519 -598.665 0 350100 -598.68687 -598.68687 299.74796 368.23247 427.68826 103.32317 -598.68687 0 350200 -598.6887 -598.6887 -19.316163 -27.695071 -26.155434 -4.0979852 -598.6887 0 350300 -598.68885 -598.68885 -3.2866038 -9.8094992 -6.4464625 6.3961503 -598.68885 0 350400 -598.68886 -598.68886 -2.9311953 -1.7511088 -2.7359726 -4.3065043 -598.68886 0 350500 -598.68886 -598.68886 -0.0042889188 -0.16215453 -0.15725547 0.30654324 -598.68886 0 350531 -598.68886 -598.68886 0.10154766 0.06244717 0.1277646 0.1144312 -598.68886 0 Loop time of 0.890737 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.66500103 -598.688860057 -598.688860057 Force two-norm initial, final = 4.29318 0.000335536 Force max component initial, final = 4.13744 0.000216428 Final line search alpha, max atom move = 1 0.000216428 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57356 | 0.57356 | 0.57356 | 0.0 | 64.39 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 23.40 Comm | 0.037724 | 0.037724 | 0.037724 | 0.0 | 4.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.07044 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 208 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350531 -598.86576 -598.86576 -514.66156 -340.75114 251.8137 -1455.0473 -598.86576 0 350600 -598.87383 -598.87383 -115.93604 -258.85551 -53.816209 -35.136419 -598.87383 0 350700 -598.87408 -598.87408 -2.907935 3.5135125 -9.5597168 -2.6776008 -598.87408 0 350800 -598.8741 -598.8741 1.3758314 -0.26710868 1.6712936 2.7233092 -598.8741 0 350900 -598.8741 -598.8741 -0.63100288 0.39856043 4.8654897 -7.1570587 -598.8741 0 351000 -598.8741 -598.8741 0.04927927 0.03830787 0.062137698 0.047392242 -598.8741 0 351028 -598.8741 -598.8741 0.00097698671 0.027435284 0.021963371 -0.046467694 -598.8741 0 Loop time of 0.918519 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.865756424 -598.874097342 -598.874097342 Force two-norm initial, final = 2.64722 0.000162868 Force max component initial, final = 2.46482 7.87194e-05 Final line search alpha, max atom move = 1 7.87194e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59914 | 0.59914 | 0.59914 | 0.0 | 65.23 Neigh | 0.20594 | 0.20594 | 0.20594 | 0.0 | 22.42 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 4.21 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.07413 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 202 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351028 -598.90265 -598.90265 -106.9342 -472.75897 383.57377 -231.61741 -598.90265 0 351100 -598.90291 -598.90291 -0.51821634 0.67321808 1.5131094 -3.7409765 -598.90291 0 351200 -598.90292 -598.90292 -0.036353185 0.028732031 -0.050511624 -0.087279962 -598.90292 0 351300 -598.90292 -598.90292 -0.0089613307 0.0011240377 -0.028887467 0.00087943724 -598.90292 0 351354 -598.90292 -598.90292 -0.0041785107 0.010734847 -0.013157946 -0.010112433 -598.90292 0 Loop time of 0.522768 on 1 procs for 326 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.902654665 -598.902918404 -598.902918404 Force two-norm initial, final = 1.10747 6.57429e-05 Force max component initial, final = 0.800679 2.22814e-05 Final line search alpha, max atom move = 1 2.22814e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38619 | 0.38619 | 0.38619 | 0.0 | 73.87 Neigh | 0.069212 | 0.069212 | 0.069212 | 0.0 | 13.24 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 3.95 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.07 Other | | 0.04633 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351354 -598.78273 -598.78273 338.31455 -506.21937 503.64569 1017.5173 -598.78273 0 351400 -598.78632 -598.78632 -8.5587538 9.6843303 48.56462 -83.925211 -598.78632 0 351500 -598.78654 -598.78654 1.4486819 1.3902125 1.3828954 1.5729377 -598.78654 0 351600 -598.78655 -598.78655 -1.1161156 -0.66838876 -1.3969847 -1.2829732 -598.78655 0 351700 -598.78655 -598.78655 0.31534063 0.70935502 0.25314418 -0.016477302 -598.78655 0 351800 -598.78655 -598.78655 -0.10107875 -0.16677851 -0.10284731 -0.033610451 -598.78655 0 351900 -598.78655 -598.78655 -0.24844396 -0.2960738 -0.11392752 -0.33533056 -598.78655 0 352000 -598.78655 -598.78655 0.016299515 0.093786736 -0.051603731 0.0067155407 -598.78655 0 352062 -598.78655 -598.78655 0.0033162467 0.036610701 0.0022265261 -0.028888487 -598.78655 0 Loop time of 1.15339 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.782730384 -598.786546195 -598.786546195 Force two-norm initial, final = 2.15294 0.000105236 Force max component initial, final = 1.72323 6.20211e-05 Final line search alpha, max atom move = 1 6.20211e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86225 | 0.86225 | 0.86225 | 0.0 | 74.76 Neigh | 0.14164 | 0.14164 | 0.14164 | 0.0 | 12.28 Comm | 0.044019 | 0.044019 | 0.044019 | 0.0 | 3.82 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.1046 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352062 -598.55595 -598.55595 650.80591 -541.58645 566.19887 1927.8053 -598.55595 0 352100 -598.56804 -598.56804 -33.4315 7.3169323 -107.27886 -0.33257614 -598.56804 0 352200 -598.56887 -598.56887 -30.317845 -2.7236171 -41.462951 -46.766967 -598.56887 0 352300 -598.56888 -598.56888 0.038760012 -0.28423553 0.02028964 0.38022593 -598.56888 0 352400 -598.56888 -598.56888 0.14024849 -0.49140062 0.74839274 0.16375335 -598.56888 0 352500 -598.56888 -598.56888 0.042223411 0.058536484 0.044930618 0.02320313 -598.56888 0 352600 -598.56888 -598.56888 0.079695722 0.054033985 0.1173393 0.067713877 -598.56888 0 352700 -598.56888 -598.56888 0.0021587091 0.0026394741 0.00026506676 0.0035715865 -598.56888 0 352800 -598.56888 -598.56888 -5.102518e-07 -5.499711e-07 -5.6268264e-07 -4.1810166e-07 -598.56888 0 352900 -598.56888 -598.56888 -7.1920623e-08 -1.3011853e-07 -2.4598897e-08 -6.1044446e-08 -598.56888 0 352912 -598.56888 -598.56888 -2.7245353e-08 -4.2746532e-08 -2.0209541e-08 -1.8779987e-08 -598.56888 0 Loop time of 1.35043 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.555952096 -598.56888447 -598.56888447 Force two-norm initial, final = 3.62727 8.89112e-11 Force max component initial, final = 3.26527 7.24346e-11 Final line search alpha, max atom move = 1 7.24346e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 76.23 Neigh | 0.14712 | 0.14712 | 0.14712 | 0.0 | 10.89 Comm | 0.050577 | 0.050577 | 0.050577 | 0.0 | 3.75 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.07 Other | | 0.1222 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352912 -598.34001 -598.34001 676.61925 143.44163 -37.135551 1923.5517 -598.34001 0 353000 -598.35234 -598.35234 -3.1301656 -22.093201 16.415783 -3.7130789 -598.35234 0 353100 -598.35248 -598.35248 -1.3768181 1.5559444 -7.7275279 2.0411294 -598.35248 0 353200 -598.35248 -598.35248 1.7904804 -1.139371 1.1382527 5.3725595 -598.35248 0 353300 -598.35248 -598.35248 -0.035468013 0.048997911 -0.019727184 -0.13567477 -598.35248 0 353400 -598.35248 -598.35248 -0.038530259 -0.034077288 -0.030304484 -0.051209004 -598.35248 0 353500 -598.35248 -598.35248 1.7993837e-05 -3.2505441e-06 5.555162e-05 1.680434e-06 -598.35248 0 353535 -598.35248 -598.35248 -2.9729497e-06 -1.0773e-05 1.3913454e-06 4.6280578e-07 -598.35248 0 Loop time of 1.04429 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.340011866 -598.352483806 -598.352483806 Force two-norm initial, final = 3.37567 2.93611e-08 Force max component initial, final = 3.25887 1.82563e-08 Final line search alpha, max atom move = 1 1.82563e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75149 | 0.75149 | 0.75149 | 0.0 | 71.96 Neigh | 0.16157 | 0.16157 | 0.16157 | 0.0 | 15.47 Comm | 0.040869 | 0.040869 | 0.040869 | 0.0 | 3.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.08955 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 169 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353535 -598.04238 -598.04238 906.80142 -441.07354 489.03897 2672.4388 -598.04238 0 353600 -598.06479 -598.06479 -143.1497 -21.978621 -183.39782 -224.07266 -598.06479 0 353700 -598.06549 -598.06549 -6.719735 -2.3711412 -3.4194265 -14.368637 -598.06549 0 353800 -598.0655 -598.0655 0.022138039 1.9707203 -0.56907276 -1.3352335 -598.0655 0 353900 -598.0655 -598.0655 -0.073084517 0.046699608 -0.83291034 0.56695718 -598.0655 0 354000 -598.0655 -598.0655 -0.62750269 -0.8874344 -0.50700764 -0.48806601 -598.0655 0 354100 -598.0655 -598.0655 -0.1232387 -0.26472297 -0.11523153 0.010238388 -598.0655 0 354200 -598.0655 -598.0655 -0.074226701 -0.063385011 -0.058742675 -0.10055242 -598.0655 0 354300 -598.0655 -598.0655 -0.0050309499 -0.0010088076 -0.010066413 -0.0040176291 -598.0655 0 354400 -598.0655 -598.0655 -3.7677025e-05 1.6686913e-05 -3.1054467e-05 -9.8663521e-05 -598.0655 0 354500 -598.0655 -598.0655 -1.0398564e-07 1.0623388e-07 8.1258366e-08 -4.9944917e-07 -598.0655 0 354600 -598.0655 -598.0655 -5.960561e-09 -3.1211866e-08 1.5484863e-08 -2.1546806e-09 -598.0655 0 354659 -598.0655 -598.0655 5.695692e-09 5.6652078e-09 7.1283707e-09 4.2934976e-09 -598.0655 0 Loop time of 1.81641 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.042381261 -598.065501718 -598.065501718 Force two-norm initial, final = 4.80699 3.0025e-11 Force max component initial, final = 4.5288 1.20831e-11 Final line search alpha, max atom move = 1 1.20831e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 76.68 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 10.11 Comm | 0.069091 | 0.069091 | 0.069091 | 0.0 | 3.80 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.06 Other | | 0.1693 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 183 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354659 -597.75878 -597.75878 912.74226 -399.43314 442.92487 2694.735 -597.75878 0 354700 -597.78073 -597.78073 468.89302 749.93183 515.37276 141.37446 -597.78073 0 354800 -597.7818 -597.7818 -4.5783401 -12.058477 -2.861307 1.1847642 -597.7818 0 354900 -597.78185 -597.78185 2.6641654 3.8996718 1.314279 2.7785454 -597.78185 0 355000 -597.78185 -597.78185 0.38276153 0.31930323 0.029944426 0.79903693 -597.78185 0 355100 -597.78185 -597.78185 -0.091800723 -0.23941966 0.036753281 -0.07273579 -597.78185 0 355108 -597.78185 -597.78185 -0.027612886 -0.09060731 -0.042259256 0.050027907 -597.78185 0 Loop time of 0.815711 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.758778293 -597.781847781 -597.781847781 Force two-norm initial, final = 4.81941 0.000215507 Force max component initial, final = 4.56816 0.000153672 Final line search alpha, max atom move = 1 0.000153672 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5316 | 0.5316 | 0.5316 | 0.0 | 65.17 Neigh | 0.18592 | 0.18592 | 0.18592 | 0.0 | 22.79 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 4.17 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.06358 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355108 -597.50577 -597.50577 823.3976 -364.24349 378.98362 2455.4527 -597.50577 0 355200 -597.52472 -597.52472 19.829564 124.20996 -134.60433 69.883064 -597.52472 0 355300 -597.52482 -597.52482 -0.33402699 -0.80429746 -0.97185947 0.77407596 -597.52482 0 355400 -597.52483 -597.52483 0.43507024 0.58030633 0.33047705 0.39442735 -597.52483 0 355500 -597.52483 -597.52483 -0.090013915 -2.3899374 0.6105777 1.509318 -597.52483 0 355600 -597.52483 -597.52483 -0.34510515 -0.21694906 -0.57916474 -0.23920167 -597.52483 0 355700 -597.52483 -597.52483 -0.028935 0.090633559 0.087190174 -0.26462873 -597.52483 0 355742 -597.52483 -597.52483 -0.026340998 -0.14379782 0.031437356 0.033337467 -597.52483 0 Loop time of 1.07951 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.505772962 -597.524829913 -597.524829913 Force two-norm initial, final = 4.38531 0.000319454 Force max component initial, final = 4.16403 0.000243958 Final line search alpha, max atom move = 1 0.000243958 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78386 | 0.78386 | 0.78386 | 0.0 | 72.61 Neigh | 0.15707 | 0.15707 | 0.15707 | 0.0 | 14.55 Comm | 0.042625 | 0.042625 | 0.042625 | 0.0 | 3.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.09513 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355742 -597.2928 -597.2928 710.33544 -282.22406 313.88058 2099.3498 -597.2928 0 355800 -597.30609 -597.30609 13.989022 78.776403 -74.218722 37.409387 -597.30609 0 355900 -597.30672 -597.30672 6.9979153 12.072079 -1.9573213 10.878988 -597.30672 0 356000 -597.30672 -597.30672 -4.0655827 -8.9437254 0.56697386 -3.8199967 -597.30672 0 356100 -597.30672 -597.30672 -1.6596852 -2.3448487 0.45681329 -3.0910203 -597.30672 0 356200 -597.30672 -597.30672 -0.060597866 -0.55108877 0.068228498 0.30106667 -597.30672 0 356300 -597.30672 -597.30672 -0.0081777458 -0.002552633 -0.013350256 -0.0086303482 -597.30672 0 356400 -597.30672 -597.30672 -0.0058454797 -0.015422236 0.0020780921 -0.0041922953 -597.30672 0 356500 -597.30672 -597.30672 1.2777133e-05 4.5029513e-06 1.9242354e-05 1.4586095e-05 -597.30672 0 356600 -597.30672 -597.30672 -1.2716111e-08 9.5850416e-09 -8.579865e-08 3.8065275e-08 -597.30672 0 356668 -597.30672 -597.30672 -1.4312616e-08 -2.2235433e-08 3.6813383e-08 -5.7515798e-08 -597.30672 0 Loop time of 1.5548 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.292798144 -597.306721552 -597.306721552 Force two-norm initial, final = 3.73919 1.22084e-10 Force max component initial, final = 3.56132 9.75672e-11 Final line search alpha, max atom move = 1 9.75672e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 72.56 Neigh | 0.22745 | 0.22745 | 0.22745 | 0.0 | 14.63 Comm | 0.061695 | 0.061695 | 0.061695 | 0.0 | 3.97 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.1363 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 228 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356668 -597.12499 -597.12499 554.94774 -236.82909 238.53778 1663.1345 -597.12499 0 356700 -597.13307 -597.13307 263.88845 153.85082 326.90831 310.90622 -597.13307 0 356800 -597.13378 -597.13378 -1.297353 -2.239837 0.28028051 -1.9325026 -597.13378 0 356900 -597.1338 -597.1338 0.47118776 1.4710317 -1.9656749 1.9082065 -597.1338 0 357000 -597.1338 -597.1338 0.60343808 1.1163977 -0.20965753 0.90357408 -597.1338 0 357100 -597.1338 -597.1338 -0.24959147 -0.52732804 -0.18182142 -0.039624972 -597.1338 0 357200 -597.1338 -597.1338 -0.013493278 -0.0046244175 -0.015218229 -0.020637188 -597.1338 0 357300 -597.1338 -597.1338 -0.065085375 -0.18299798 -0.085814594 0.07355645 -597.1338 0 357400 -597.1338 -597.1338 -0.0041556209 -0.0083292373 -0.0021659737 -0.0019716518 -597.1338 0 357500 -597.1338 -597.1338 -0.00041371948 0.0031581192 -0.0022649431 -0.0021343346 -597.1338 0 357600 -597.1338 -597.1338 -4.2065157e-06 -5.2702676e-06 -6.5950774e-06 -7.542023e-07 -597.1338 0 357700 -597.1338 -597.1338 1.6589225e-06 6.683823e-07 3.4707856e-06 8.3759966e-07 -597.1338 0 357752 -597.1338 -597.1338 1.2262184e-08 -2.7246469e-08 1.2180783e-08 5.1852237e-08 -597.1338 0 Loop time of 1.69419 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.124987858 -597.133797317 -597.133797317 Force two-norm initial, final = 2.96257 1.16103e-10 Force max component initial, final = 2.82215 8.79862e-11 Final line search alpha, max atom move = 1 8.79862e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 78.38 Neigh | 0.14097 | 0.14097 | 0.14097 | 0.0 | 8.32 Comm | 0.063612 | 0.063612 | 0.063612 | 0.0 | 3.75 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.07 Other | | 0.1604 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357752 -597.00394 -597.00394 399.50847 -181.90712 172.11448 1208.3181 -597.00394 0 357800 -597.00835 -597.00835 5.3686095 14.248628 19.452125 -17.594924 -597.00835 0 357900 -597.0086 -597.0086 2.7394738 7.3663702 -2.4581732 3.3102244 -597.0086 0 358000 -597.0086 -597.0086 1.4055074 -1.7963285 1.4399368 4.5729139 -597.0086 0 358100 -597.0086 -597.0086 0.05152913 -0.023408084 0.093102191 0.084893284 -597.0086 0 358200 -597.0086 -597.0086 0.43698915 0.29722111 0.46048595 0.55326038 -597.0086 0 358300 -597.0086 -597.0086 0.031818182 -0.017033036 0.04718687 0.065300711 -597.0086 0 358400 -597.0086 -597.0086 0.0034797877 -0.038638536 0.00073344458 0.048344454 -597.0086 0 358500 -597.0086 -597.0086 0.009134622 0.0066654016 0.012986794 0.0077516707 -597.0086 0 358511 -597.0086 -597.0086 -0.0027719099 0.010978955 -0.01582143 -0.0034732543 -597.0086 0 Loop time of 1.23783 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.003939086 -597.008604468 -597.008604468 Force two-norm initial, final = 2.15344 3.3914e-05 Force max component initial, final = 2.05086 2.68578e-05 Final line search alpha, max atom move = 1 2.68578e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94848 | 0.94848 | 0.94848 | 0.0 | 76.62 Neigh | 0.12531 | 0.12531 | 0.12531 | 0.0 | 10.12 Comm | 0.047333 | 0.047333 | 0.047333 | 0.0 | 3.82 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.1157 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358511 -596.93069 -596.93069 238.85394 -99.401255 96.540748 719.42233 -596.93069 0 358600 -596.93238 -596.93238 -2.8570923 20.900555 5.8992812 -35.371113 -596.93238 0 358700 -596.93241 -596.93241 -0.5403002 -0.3457061 -1.0993134 -0.1758811 -596.93241 0 358800 -596.93241 -596.93241 -0.35286978 0.69085873 -0.20431059 -1.5451575 -596.93241 0 358900 -596.93241 -596.93241 -0.70732692 -0.80035848 -0.13266758 -1.1889547 -596.93241 0 359000 -596.93241 -596.93241 -0.045334374 0.011796902 -0.078470954 -0.069329071 -596.93241 0 359100 -596.93241 -596.93241 -0.0063109222 -0.011580179 0.0013640602 -0.0087166481 -596.93241 0 359200 -596.93241 -596.93241 -0.0031758084 0.00040468744 -0.0032660794 -0.0066660332 -596.93241 0 359300 -596.93241 -596.93241 -1.5204797e-05 -1.3447509e-05 -1.5604515e-05 -1.6562368e-05 -596.93241 0 359312 -596.93241 -596.93241 -5.2417447e-08 4.3430376e-07 -7.8074349e-08 -5.1348175e-07 -596.93241 0 Loop time of 1.2562 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.930691823 -596.93241029 -596.93241029 Force two-norm initial, final = 1.27994 1.19047e-09 Force max component initial, final = 1.22128 8.71677e-10 Final line search alpha, max atom move = 1 8.71677e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9744 | 0.9744 | 0.9744 | 0.0 | 77.57 Neigh | 0.1186 | 0.1186 | 0.1186 | 0.0 | 9.44 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 3.71 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.1155 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359312 -596.90517 -596.90517 77.165694 -45.589276 33.082974 244.00338 -596.90517 0 359400 -596.90538 -596.90538 0.57951977 15.098228 -13.681011 0.3213423 -596.90538 0 359500 -596.90539 -596.90539 -0.15915 -0.4946205 0.23377742 -0.21660692 -596.90539 0 359600 -596.90539 -596.90539 -0.09033869 0.064475143 -0.16303748 -0.17245374 -596.90539 0 359672 -596.90539 -596.90539 0.014295324 -0.01330461 -0.041683685 0.097874266 -596.90539 0 Loop time of 0.586626 on 1 procs for 360 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.905170165 -596.90538571 -596.90538571 Force two-norm initial, final = 0.438315 0.000317829 Force max component initial, final = 0.414261 0.000166167 Final line search alpha, max atom move = 1 0.000166167 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4321 | 0.4321 | 0.4321 | 0.0 | 73.66 Neigh | 0.080561 | 0.080561 | 0.080561 | 0.0 | 13.73 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 3.82 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Other | | 0.0511 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359672 -596.9273 -596.9273 -66.797943 26.913614 -28.562028 -198.74541 -596.9273 0 359700 -596.92743 -596.92743 -1.0018404 -0.2713541 -1.1739397 -1.5602275 -596.92743 0 359800 -596.92744 -596.92744 -1.3482775 0.11810993 2.7796477 -6.9425903 -596.92744 0 359900 -596.92744 -596.92744 -0.50051816 -0.59115044 -0.25313768 -0.65726635 -596.92744 0 360000 -596.92744 -596.92744 -0.34039242 -0.32670699 -0.12886449 -0.56560579 -596.92744 0 360100 -596.92744 -596.92744 0.025877979 0.089939787 -0.046212254 0.033906402 -596.92744 0 360200 -596.92744 -596.92744 0.011201173 0.051146735 0.037426208 -0.054969424 -596.92744 0 360300 -596.92744 -596.92744 0.0073246909 0.0052184305 0.007731461 0.0090241812 -596.92744 0 360359 -596.92744 -596.92744 -0.01426434 -0.017067897 -0.010134888 -0.015590236 -596.92744 0 Loop time of 1.07318 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.927304207 -596.92743959 -596.92743959 Force two-norm initial, final = 0.353631 4.40857e-05 Force max component initial, final = 0.337436 2.89774e-05 Final line search alpha, max atom move = 1 2.89774e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84752 | 0.84752 | 0.84752 | 0.0 | 78.97 Neigh | 0.082516 | 0.082516 | 0.082516 | 0.0 | 7.69 Comm | 0.040324 | 0.040324 | 0.040324 | 0.0 | 3.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.1019 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360359 -596.99708 -596.99708 -209.28515 103.843 -88.092079 -643.60639 -596.99708 0 360400 -596.99843 -596.99843 -9.7529178 -47.189233 6.0966699 11.83381 -596.99843 0 360500 -596.9985 -596.9985 -1.1861406 -1.3416856 -1.1106767 -1.1060597 -596.9985 0 360600 -596.9985 -596.9985 -0.52122479 -1.7124551 -0.059274386 0.20805508 -596.9985 0 360700 -596.9985 -596.9985 0.014119746 -0.30121622 0.091940795 0.25163467 -596.9985 0 360800 -596.9985 -596.9985 0.025676675 0.19839578 -0.01862342 -0.10274234 -596.9985 0 360852 -596.9985 -596.9985 -8.2596292e-05 -0.06356688 0.01061374 0.052705351 -596.9985 0 Loop time of 0.854242 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.997076058 -596.998498877 -596.998498877 Force two-norm initial, final = 1.14829 0.000158247 Force max component initial, final = 1.0927 0.00010791 Final line search alpha, max atom move = 1 0.00010791 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62664 | 0.62664 | 0.62664 | 0.0 | 73.36 Neigh | 0.11562 | 0.11562 | 0.11562 | 0.0 | 13.54 Comm | 0.0336 | 0.0336 | 0.0336 | 0.0 | 3.93 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.06 Other | | 0.07773 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360852 -597.11429 -597.11429 -354.61087 157.65477 -147.82302 -1073.6644 -597.11429 0 360900 -597.11809 -597.11809 -16.619517 19.977327 -98.120612 28.284735 -597.11809 0 361000 -597.11831 -597.11831 -10.561255 3.8511633 -21.234876 -14.300051 -597.11831 0 361100 -597.11832 -597.11832 -0.10815476 -0.28988642 0.51717355 -0.55175141 -597.11832 0 361200 -597.11832 -597.11832 -0.17942784 -0.2172141 -0.62573975 0.30467032 -597.11832 0 361300 -597.11832 -597.11832 0.56648629 0.27330553 0.62293293 0.80322042 -597.11832 0 361400 -597.11832 -597.11832 0.0032460688 0.0047539515 -0.018981597 0.023965852 -597.11832 0 361500 -597.11832 -597.11832 0.0016510812 0.0020671202 0.0012218012 0.0016643221 -597.11832 0 361600 -597.11832 -597.11832 2.3677241e-06 2.0785868e-06 3.3655468e-06 1.6590387e-06 -597.11832 0 361601 -597.11832 -597.11832 -9.9367306e-06 -8.0623505e-06 -1.0080474e-05 -1.1667368e-05 -597.11832 0 Loop time of 1.19826 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.114293246 -597.118317736 -597.118317736 Force two-norm initial, final = 1.91169 3.27384e-08 Force max component initial, final = 1.82267 1.98068e-08 Final line search alpha, max atom move = 1 1.98068e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90579 | 0.90579 | 0.90579 | 0.0 | 75.59 Neigh | 0.13662 | 0.13662 | 0.13662 | 0.0 | 11.40 Comm | 0.046128 | 0.046128 | 0.046128 | 0.0 | 3.85 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1087 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 137 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361601 -597.27831 -597.27831 -489.1996 199.20977 -200.64898 -1466.1596 -597.27831 0 361700 -597.28585 -597.28585 -111.84835 -74.189988 -66.830617 -194.52443 -597.28585 0 361800 -597.28604 -597.28604 -4.7505361 -12.50268 0.15794613 -1.9068749 -597.28604 0 361900 -597.28604 -597.28604 -0.031426318 0.23872411 -0.69092485 0.35792178 -597.28604 0 362000 -597.28604 -597.28604 -0.052839571 -0.059862048 -0.0099255277 -0.088731136 -597.28604 0 362100 -597.28604 -597.28604 -0.046283112 -0.022338424 -0.011304028 -0.10520688 -597.28604 0 362124 -597.28604 -597.28604 0.0043316122 0.078381551 0.062282559 -0.12766927 -597.28604 0 Loop time of 0.888201 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.278311008 -597.286044698 -597.286044698 Force two-norm initial, final = 2.60764 0.000279802 Force max component initial, final = 2.48856 0.0002167 Final line search alpha, max atom move = 1 0.0002167 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63297 | 0.63297 | 0.63297 | 0.0 | 71.26 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 16.09 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 4.05 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.06 Other | | 0.07577 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362124 -597.48724 -597.48724 -605.92304 256.16595 -250.2414 -1823.6937 -597.48724 0 362200 -597.49908 -597.49908 -123.13077 -297.82214 -38.565823 -33.004335 -597.49908 0 362300 -597.49945 -597.49945 -8.7670796 -6.0965708 -20.698271 0.49360267 -597.49945 0 362400 -597.49945 -597.49945 0.7236997 0.43337488 -0.87489479 2.612619 -597.49945 0 362500 -597.49945 -597.49945 -1.4304555 -0.88833294 -2.1952083 -1.2078254 -597.49945 0 362600 -597.49945 -597.49945 0.13131912 0.22317023 0.26521875 -0.094431635 -597.49945 0 362700 -597.49945 -597.49945 0.049268908 -0.019782147 0.090990514 0.076598358 -597.49945 0 362800 -597.49945 -597.49945 0.0035329649 0.0050401926 0.0055521524 6.5497182e-06 -597.49945 0 362900 -597.49945 -597.49945 8.4053155e-06 3.854159e-05 3.0985329e-05 -4.4310972e-05 -597.49945 0 362966 -597.49945 -597.49945 8.3875324e-09 6.7569795e-08 3.3232787e-08 -7.5639985e-08 -597.49945 0 Loop time of 1.38468 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.487240391 -597.499454538 -597.499454538 Force two-norm initial, final = 3.24589 1.95499e-10 Force max component initial, final = 3.0947 1.2836e-10 Final line search alpha, max atom move = 1 1.2836e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 74.59 Neigh | 0.17196 | 0.17196 | 0.17196 | 0.0 | 12.42 Comm | 0.054185 | 0.054185 | 0.054185 | 0.0 | 3.91 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Other | | 0.1247 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 173 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362966 -597.73593 -597.73593 -713.14776 309.0371 -319.61386 -2128.8665 -597.73593 0 363000 -597.75121 -597.75121 -12.102764 -5.5015312 30.98084 -61.787601 -597.75121 0 363100 -597.75278 -597.75278 -3.0020107 -2.8449211 -2.7729916 -3.3881195 -597.75278 0 363200 -597.75282 -597.75282 -1.9312325 -0.85569274 -2.0524743 -2.8855305 -597.75282 0 363300 -597.75283 -597.75283 -0.13788094 1.9303737 -4.3612557 2.0172392 -597.75283 0 363400 -597.75283 -597.75283 0.12023785 0.18624101 0.4011983 -0.22672577 -597.75283 0 363500 -597.75283 -597.75283 -0.38852585 -0.82081013 -0.33290572 -0.011861685 -597.75283 0 363600 -597.75283 -597.75283 -0.086215505 -0.095101216 -0.082556606 -0.080988693 -597.75283 0 363700 -597.75283 -597.75283 -0.0012285164 -0.0026161852 0.0037554845 -0.0048248485 -597.75283 0 363800 -597.75283 -597.75283 -7.3453921e-05 -2.1472062e-05 8.799898e-05 -0.00028688868 -597.75283 0 363900 -597.75283 -597.75283 -8.0692694e-08 -9.6967538e-07 4.2723052e-07 3.0036678e-07 -597.75283 0 364000 -597.75283 -597.75283 -2.8497717e-08 -3.7790765e-08 -1.3095125e-08 -3.4607261e-08 -597.75283 0 364096 -597.75283 -597.75283 -5.8658462e-08 -4.8309789e-08 -1.7070717e-08 -1.1059488e-07 -597.75283 0 Loop time of 1.81834 on 1 procs for 1130 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.735926535 -597.752827039 -597.752827039 Force two-norm initial, final = 3.7973 2.0797e-10 Force max component initial, final = 3.61155 1.87627e-10 Final line search alpha, max atom move = 1 1.87627e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 75.88 Neigh | 0.2015 | 0.2015 | 0.2015 | 0.0 | 11.08 Comm | 0.06968 | 0.06968 | 0.06968 | 0.0 | 3.83 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.07 Other | | 0.166 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 203 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364096 -598.01411 -598.01411 -799.97627 334.90592 -376.48802 -2358.3467 -598.01411 0 364100 -598.02395 -598.02395 -426.43565 26.796702 1618.008 -2924.1117 -598.02395 0 364200 -598.0347 -598.0347 -7.9612499 -40.625468 -19.925053 36.666771 -598.0347 0 364300 -598.03476 -598.03476 -2.4342471 -0.99921896 -1.8681288 -4.4353935 -598.03476 0 364400 -598.03477 -598.03477 -0.49806986 -0.54747832 -0.32092258 -0.62580868 -598.03477 0 364500 -598.03477 -598.03477 0.068302053 0.081296242 0.21983269 -0.096222774 -598.03477 0 364600 -598.03477 -598.03477 0.048695029 0.17539206 0.034896828 -0.064203805 -598.03477 0 364700 -598.03477 -598.03477 0.053486799 -0.010258312 -0.051150293 0.221869 -598.03477 0 364800 -598.03477 -598.03477 0.008693252 -0.061970368 0.15374883 -0.065698704 -598.03477 0 364900 -598.03477 -598.03477 0.0066253351 0.0057579834 0.005612495 0.008505527 -598.03477 0 365000 -598.03477 -598.03477 0.00012210807 0.00016992378 0.00033359383 -0.00013719341 -598.03477 0 365100 -598.03477 -598.03477 8.5298341e-06 2.8393127e-05 -9.422533e-06 6.6189085e-06 -598.03477 0 365141 -598.03477 -598.03477 -3.7410268e-07 -3.8080516e-07 -2.0782874e-07 -5.3367412e-07 -598.03477 0 Loop time of 1.7011 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.01411141 -598.034767521 -598.034767521 Force two-norm initial, final = 4.20759 1.77642e-09 Force max component initial, final = 3.99954 9.05106e-10 Final line search alpha, max atom move = 1 9.05106e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 76.17 Neigh | 0.18409 | 0.18409 | 0.18409 | 0.0 | 10.82 Comm | 0.063848 | 0.063848 | 0.063848 | 0.0 | 3.75 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.07 Other | | 0.1561 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365141 -598.30252 -598.30252 -792.4755 375.24701 -413.80334 -2338.8702 -598.30252 0 365200 -598.32287 -598.32287 -122.84694 -168.72444 68.483895 -268.30028 -598.32287 0 365300 -598.32365 -598.32365 1.7375015 -1.0021834 25.312707 -19.098019 -598.32365 0 365400 -598.32369 -598.32369 -1.105004 -0.58275128 -1.8623277 -0.86993289 -598.32369 0 365500 -598.32369 -598.32369 0.56420732 0.051933568 1.1895278 0.45116056 -598.32369 0 365600 -598.32369 -598.32369 -0.16166804 -0.18910632 -0.14995747 -0.14594033 -598.32369 0 365700 -598.32369 -598.32369 -0.033963972 -0.042161414 -0.023275633 -0.03645487 -598.32369 0 365800 -598.32369 -598.32369 -0.014158157 -0.013166639 -0.016007566 -0.013300266 -598.32369 0 365827 -598.32369 -598.32369 0.041980953 -0.0012327524 0.087398935 0.039776676 -598.32369 0 Loop time of 1.18409 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.302520047 -598.323688272 -598.323688272 Force two-norm initial, final = 4.19886 0.00017284 Force max component initial, final = 3.96508 0.000148128 Final line search alpha, max atom move = 1 0.000148128 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83099 | 0.83099 | 0.83099 | 0.0 | 70.18 Neigh | 0.20668 | 0.20668 | 0.20668 | 0.0 | 17.45 Comm | 0.046573 | 0.046573 | 0.046573 | 0.0 | 3.93 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.09895 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 200 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365827 -598.56679 -598.56679 -710.73343 394.44877 -431.262 -2095.3871 -598.56679 0 365900 -598.58367 -598.58367 17.867171 74.754831 -3.9290472 -17.224271 -598.58367 0 366000 -598.58407 -598.58407 -6.7051435 -13.860946 6.9958796 -13.250364 -598.58407 0 366100 -598.58408 -598.58408 1.0591253 0.88941022 1.2509713 1.0369945 -598.58408 0 366200 -598.58408 -598.58408 0.4851425 1.5129037 0.50391391 -0.56139012 -598.58408 0 366300 -598.58408 -598.58408 -0.33349829 -0.24852903 0.1875653 -0.93953114 -598.58408 0 366400 -598.58408 -598.58408 -0.071192353 -0.1614376 -0.064289514 0.012150057 -598.58408 0 366500 -598.58408 -598.58408 -0.017634794 -0.010487723 -0.048398335 0.0059816769 -598.58408 0 366600 -598.58408 -598.58408 -0.0016492251 -0.0038292325 -0.00061564191 -0.00050280094 -598.58408 0 366697 -598.58408 -598.58408 -5.6069487e-07 -1.6702701e-06 9.4235156e-07 -9.5416602e-07 -598.58408 0 Loop time of 1.39931 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.566786695 -598.584076068 -598.584076068 Force two-norm initial, final = 3.79741 3.64198e-09 Force max component initial, final = 3.55107 2.82927e-09 Final line search alpha, max atom move = 1 2.82927e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 75.29 Neigh | 0.16665 | 0.16665 | 0.16665 | 0.0 | 11.91 Comm | 0.053053 | 0.053053 | 0.053053 | 0.0 | 3.79 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.07 Other | | 0.1249 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 171 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366697 -598.7588 -598.7588 -511.91614 389.92506 -424.42039 -1501.2531 -598.7588 0 366700 -598.75963 -598.75963 174.27367 -753.69823 487.48011 789.03915 -598.75963 0 366800 -598.76744 -598.76744 13.784858 1.253759 59.698256 -19.597442 -598.76744 0 366900 -598.76757 -598.76757 -0.24431057 -1.2616462 0.46552658 0.063187877 -598.76757 0 367000 -598.76757 -598.76757 0.70489531 0.15101039 0.36494079 1.5987348 -598.76757 0 367100 -598.76757 -598.76757 -0.25265829 -0.1848879 -0.22558535 -0.34750163 -598.76757 0 367200 -598.76757 -598.76757 -0.43167574 -0.43728326 -0.04220356 -0.81554041 -598.76757 0 367300 -598.76757 -598.76757 0.0027658966 -0.062380455 -0.076120645 0.14679879 -598.76757 0 367352 -598.76757 -598.76757 0.056544626 0.079447979 0.084216747 0.0059691527 -598.76757 0 Loop time of 1.12558 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.758795467 -598.767570377 -598.767570377 Force two-norm initial, final = 2.80216 0.000249777 Force max component initial, final = 2.5434 0.000142665 Final line search alpha, max atom move = 1 0.000142665 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79347 | 0.79347 | 0.79347 | 0.0 | 70.49 Neigh | 0.19182 | 0.19182 | 0.19182 | 0.0 | 17.04 Comm | 0.0449 | 0.0449 | 0.0449 | 0.0 | 3.99 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.06 Other | | 0.09457 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367352 -598.82248 -598.82248 -157.85632 368.71076 -357.96781 -484.31191 -598.82248 0 367400 -598.82338 -598.82338 14.686202 71.88481 10.728009 -38.554215 -598.82338 0 367500 -598.82343 -598.82343 -0.86387345 -0.98014663 -1.1869338 -0.42453993 -598.82343 0 367600 -598.82343 -598.82343 -0.19812667 -0.22343393 -0.89277007 0.521824 -598.82343 0 367700 -598.82343 -598.82343 -0.1068777 -0.22641205 -0.15006861 0.055847569 -598.82343 0 367800 -598.82343 -598.82343 0.0098052248 0.012003168 0.0060940333 0.011318473 -598.82343 0 367900 -598.82343 -598.82343 0.0016788755 0.0026417547 0.00085511757 0.0015397541 -598.82343 0 368000 -598.82343 -598.82343 7.7417651e-05 2.7841951e-05 5.6341046e-05 0.00014806995 -598.82343 0 368100 -598.82343 -598.82343 3.7027415e-08 5.4618561e-09 4.2075872e-08 6.3544516e-08 -598.82343 0 368140 -598.82343 -598.82343 -2.1955159e-08 -2.1952067e-08 -1.8404981e-08 -2.5508429e-08 -598.82343 0 Loop time of 1.2598 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.82247932 -598.823434203 -598.823434203 Force two-norm initial, final = 1.21492 9.13418e-11 Force max component initial, final = 0.820343 4.3208e-11 Final line search alpha, max atom move = 1 4.3208e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98134 | 0.98134 | 0.98134 | 0.0 | 77.90 Neigh | 0.11118 | 0.11118 | 0.11118 | 0.0 | 8.83 Comm | 0.047222 | 0.047222 | 0.047222 | 0.0 | 3.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.07 Other | | 0.119 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368140 -598.7208 -598.7208 306.05159 318.63797 -246.95908 846.47589 -598.7208 0 368200 -598.72321 -598.72321 14.143234 40.589803 4.2753978 -2.4354996 -598.72321 0 368300 -598.72333 -598.72333 -3.0842593 -5.7345754 -3.3758815 -0.14232084 -598.72333 0 368400 -598.72333 -598.72333 0.056818243 0.37815743 -0.57088128 0.36317858 -598.72333 0 368500 -598.72333 -598.72333 0.012025778 0.10992893 0.0034006041 -0.077252205 -598.72333 0 368600 -598.72333 -598.72333 -0.00038319932 -0.00029527158 0.00054079457 -0.001395121 -598.72333 0 368700 -598.72333 -598.72333 -7.6092666e-05 0.00029682973 -0.00026046903 -0.0002646387 -598.72333 0 368800 -598.72333 -598.72333 -2.0998364e-06 -7.6907812e-06 1.5307635e-05 -1.3916363e-05 -598.72333 0 368900 -598.72333 -598.72333 2.6943774e-07 1.4938347e-07 -1.4612577e-07 8.0505551e-07 -598.72333 0 368958 -598.72333 -598.72333 1.6333441e-08 2.3767569e-08 5.6432298e-09 1.9589523e-08 -598.72333 0 Loop time of 1.26123 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.72080405 -598.72333411 -598.72333411 Force two-norm initial, final = 1.63033 5.42218e-11 Force max component initial, final = 1.4337 4.02588e-11 Final line search alpha, max atom move = 1 4.02588e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97298 | 0.97298 | 0.97298 | 0.0 | 77.14 Neigh | 0.12487 | 0.12487 | 0.12487 | 0.0 | 9.90 Comm | 0.048007 | 0.048007 | 0.048007 | 0.0 | 3.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.1144 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368958 -598.46366 -598.46366 756.744 211.74729 -107.84383 2166.3285 -598.46366 0 369000 -598.47871 -598.47871 173.50121 -91.093545 324.38547 287.2117 -598.47871 0 369100 -598.47944 -598.47944 -85.991672 -79.43884 -209.70953 31.173353 -598.47944 0 369200 -598.47952 -598.47952 1.4519742 -0.6503277 3.699101 1.3071494 -598.47952 0 369300 -598.47952 -598.47952 0.096414916 -0.38006784 0.22574744 0.44356515 -598.47952 0 369400 -598.47952 -598.47952 0.15035872 0.2385829 -0.090440898 0.30293416 -598.47952 0 369500 -598.47952 -598.47952 0.014018758 0.01564294 0.01694253 0.009470805 -598.47952 0 369600 -598.47952 -598.47952 0.021864582 0.0022669829 0.049087296 0.014239469 -598.47952 0 369686 -598.47952 -598.47952 0.048071417 0.046444366 0.06685285 0.030917035 -598.47952 0 Loop time of 1.19514 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.463661237 -598.479519868 -598.479519868 Force two-norm initial, final = 3.8129 0.000148885 Force max component initial, final = 3.66959 0.000113277 Final line search alpha, max atom move = 1 0.000113277 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87094 | 0.87094 | 0.87094 | 0.0 | 72.87 Neigh | 0.17303 | 0.17303 | 0.17303 | 0.0 | 14.48 Comm | 0.047142 | 0.047142 | 0.047142 | 0.0 | 3.94 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1031 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369686 -598.10468 -598.10468 1108.6194 99.335864 13.755115 3212.7674 -598.10468 0 369700 -598.13214 -598.13214 -1621.5173 -1783.2745 -1200.3738 -1880.9037 -598.13214 0 369800 -598.13739 -598.13739 -45.839286 -12.755202 -79.371344 -45.391312 -598.13739 0 369900 -598.13753 -598.13753 1.6350331 1.2331751 1.7572514 1.9146727 -598.13753 0 370000 -598.13753 -598.13753 0.74428974 0.90692279 0.19663621 1.1293102 -598.13753 0 370100 -598.13753 -598.13753 -1.8247742 -4.0494152 -1.6926811 0.26777367 -598.13753 0 370200 -598.13753 -598.13753 -0.061847034 -0.062441694 -0.085435352 -0.037664055 -598.13753 0 370300 -598.13753 -598.13753 -0.20854888 -0.093354841 -0.32116328 -0.21112853 -598.13753 0 370400 -598.13753 -598.13753 0.0019224041 -0.0056289664 0.0088954863 0.0025006925 -598.13753 0 370500 -598.13753 -598.13753 0.00023268579 0.002411424 -0.0013734317 -0.00033993499 -598.13753 0 370600 -598.13753 -598.13753 0.0001007332 -0.00057670904 0.00058131537 0.00029759327 -598.13753 0 370700 -598.13753 -598.13753 8.8176546e-07 1.6966741e-06 1.1581458e-06 -2.0952349e-07 -598.13753 0 370800 -598.13753 -598.13753 -7.1327895e-09 8.8734332e-08 -7.2947041e-08 -3.7185659e-08 -598.13753 0 370862 -598.13753 -598.13753 -1.0791915e-09 -1.1590972e-08 2.7778823e-09 5.5755153e-09 -598.13753 0 Loop time of 1.71481 on 1 procs for 1176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.104678161 -598.137531384 -598.137531384 Force two-norm initial, final = 5.62177 2.7973e-11 Force max component initial, final = 5.44369 1.96499e-11 Final line search alpha, max atom move = 1 1.96499e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 77.14 Neigh | 0.17566 | 0.17566 | 0.17566 | 0.0 | 10.24 Comm | 0.065103 | 0.065103 | 0.065103 | 0.0 | 3.80 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.07 Other | | 0.1499 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370862 -597.70797 -597.70797 1249.8811 -61.018793 83.479732 3727.1825 -597.70797 0 370900 -597.74907 -597.74907 -382.17988 -196.75878 -564.34458 -385.43629 -597.74907 0 371000 -597.7511 -597.7511 -4.1344304 10.180088 -21.777837 -0.80554212 -597.7511 0 371100 -597.75113 -597.75113 1.3671626 2.3740589 0.60043047 1.1269985 -597.75113 0 371200 -597.75114 -597.75114 -5.7307074 -9.4160161 -3.1377155 -4.6383905 -597.75114 0 371300 -597.75114 -597.75114 0.27530779 -1.7147282 1.3279977 1.2126539 -597.75114 0 371400 -597.75114 -597.75114 -0.24778075 -0.27947823 -0.21916839 -0.24469563 -597.75114 0 371500 -597.75114 -597.75114 -0.10666129 0.0046056592 -0.029513459 -0.29507606 -597.75114 0 371600 -597.75114 -597.75114 0.25481373 0.28669386 0.1497033 0.32804402 -597.75114 0 371700 -597.75114 -597.75114 0.0031062225 0.0019260486 0.0010482747 0.0063443443 -597.75114 0 371800 -597.75114 -597.75114 0.0010205143 4.1674999e-05 0.0012682759 0.0017515919 -597.75114 0 371876 -597.75114 -597.75114 -0.0002597607 -0.00025547064 -1.1957346e-05 -0.00051185412 -597.75114 0 Loop time of 2.32133 on 1 procs for 1014 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.707967612 -597.751138864 -597.751138864 Force two-norm initial, final = 6.52336 9.76234e-07 Force max component initial, final = 6.31794 8.67577e-07 Final line search alpha, max atom move = 1 8.67577e-07 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6992 | 1.6992 | 1.6992 | 0.0 | 73.20 Neigh | 0.29229 | 0.29229 | 0.29229 | 0.0 | 12.59 Comm | 0.079095 | 0.079095 | 0.079095 | 0.0 | 3.41 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.05 Other | | 0.2493 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 200 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371876 -597.31751 -597.31751 1289.7046 -129.8114 123.70795 3875.2174 -597.31751 0 371900 -597.35786 -597.35786 -410.87177 -499.74885 -779.65472 46.788252 -597.35786 0 372000 -597.36261 -597.36261 -107.30972 -147.11876 -53.872452 -120.93796 -597.36261 0 372100 -597.36269 -597.36269 2.2647212 2.6696191 3.5197964 0.60474819 -597.36269 0 372200 -597.3627 -597.3627 -1.8463819 -9.9798008 10.095009 -5.6543536 -597.3627 0 372300 -597.3627 -597.3627 -0.84633212 -2.1890452 -1.1756059 0.82565472 -597.3627 0 372400 -597.3627 -597.3627 -3.8067546e-05 0.015687235 -0.02159686 0.0057954225 -597.3627 0 372500 -597.3627 -597.3627 -7.6730823e-06 0.00016375043 -0.00013574068 -5.1028994e-05 -597.3627 0 372600 -597.3627 -597.3627 2.8534052e-06 4.1523639e-06 4.0616392e-06 3.4621248e-07 -597.3627 0 372652 -597.3627 -597.3627 1.8784084e-07 2.6912163e-07 2.0015789e-07 9.4243006e-08 -597.3627 0 Loop time of 2.42265 on 1 procs for 776 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.317506894 -597.362703872 -597.362703872 Force two-norm initial, final = 6.78293 5.92892e-10 Force max component initial, final = 6.57201 4.5669e-10 Final line search alpha, max atom move = 1 4.5669e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5909 | 1.5909 | 1.5909 | 0.0 | 65.67 Neigh | 0.52746 | 0.52746 | 0.52746 | 0.0 | 21.77 Comm | 0.067497 | 0.067497 | 0.067497 | 0.0 | 2.79 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.03 Other | | 0.2357 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372652 -596.95809 -596.95809 1217.2727 -191.15443 136.28117 3706.6912 -596.95809 0 372700 -596.99639 -596.99639 -228.80078 -317.94611 -130.03492 -238.4213 -596.99639 0 372800 -596.99888 -596.99888 14.975575 28.025911 0.65356188 16.247251 -596.99888 0 372900 -596.99892 -596.99892 10.486394 0.28727843 31.733784 -0.56188164 -596.99892 0 373000 -596.99893 -596.99893 0.47004464 1.3916319 0.32030399 -0.30180194 -596.99893 0 373100 -596.99893 -596.99893 1.8497749 -0.26480567 2.8833601 2.9307704 -596.99893 0 373200 -596.99893 -596.99893 -0.084077922 0.21594082 -0.15196979 -0.31620479 -596.99893 0 373300 -596.99893 -596.99893 0.16919317 -0.42321137 -0.12275941 1.0535503 -596.99893 0 373361 -596.99893 -596.99893 -0.0042196536 0.0012375593 -0.0071796851 -0.0067168351 -596.99893 0 Loop time of 1.37157 on 1 procs for 709 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.958094061 -596.998929637 -596.998929637 Force two-norm initial, final = 6.49152 4.5526e-05 Force max component initial, final = 6.28938 1.21876e-05 Final line search alpha, max atom move = 1 1.21876e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95966 | 0.95966 | 0.95966 | 0.0 | 69.97 Neigh | 0.23868 | 0.23868 | 0.23868 | 0.0 | 17.40 Comm | 0.050395 | 0.050395 | 0.050395 | 0.0 | 3.67 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1219 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 240 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373361 -596.64172 -596.64172 1091.4633 -223.33512 123.86116 3373.8637 -596.64172 0 373400 -596.67374 -596.67374 -144.37837 152.78842 -83.453797 -502.46973 -596.67374 0 373500 -596.67508 -596.67508 35.022941 27.433469 29.141472 48.493882 -596.67508 0 373600 -596.67521 -596.67521 33.028775 32.563861 30.976361 35.546102 -596.67521 0 373700 -596.67523 -596.67523 0.23496695 0.60228013 0.71097097 -0.60835026 -596.67523 0 373800 -596.67523 -596.67523 0.085966368 0.31401248 -0.064344352 0.0082309773 -596.67523 0 373900 -596.67523 -596.67523 0.040966945 0.041242695 0.10269903 -0.021040886 -596.67523 0 374000 -596.67523 -596.67523 -0.020585093 0.15729822 -0.041948905 -0.1771046 -596.67523 0 374100 -596.67523 -596.67523 -0.01157338 -0.011727524 -0.013101379 -0.0098912385 -596.67523 0 374183 -596.67523 -596.67523 1.4906396e-06 1.199774e-06 2.1002875e-06 1.1718573e-06 -596.67523 0 Loop time of 1.70626 on 1 procs for 822 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.641722732 -596.675231566 -596.675231566 Force two-norm initial, final = 5.91021 1.80562e-08 Force max component initial, final = 5.7275 4.23867e-09 Final line search alpha, max atom move = 1 4.23867e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1661 | 1.1661 | 1.1661 | 0.0 | 68.34 Neigh | 0.35595 | 0.35595 | 0.35595 | 0.0 | 20.86 Comm | 0.057565 | 0.057565 | 0.057565 | 0.0 | 3.37 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.05 Other | | 0.1256 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 243 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374183 -596.37295 -596.37295 933.42265 -218.94322 112.54807 2906.6631 -596.37295 0 374200 -596.39451 -596.39451 6.9563 13.355679 -18.900639 26.41386 -596.39451 0 374300 -596.39796 -596.39796 5.892009 -2.8417917 32.139286 -11.621467 -596.39796 0 374400 -596.39808 -596.39808 -9.1443881 -1.0121822 -17.388941 -9.0320409 -596.39808 0 374500 -596.39809 -596.39809 -0.089554837 -0.10857592 -0.42106283 0.26097424 -596.39809 0 374600 -596.39809 -596.39809 -0.2441921 -0.33471445 -0.86528563 0.46742378 -596.39809 0 374700 -596.39809 -596.39809 0.17318837 -0.15266155 0.29107549 0.38115118 -596.39809 0 374800 -596.39809 -596.39809 0.015216857 0.033638818 0.010016365 0.001995387 -596.39809 0 374900 -596.39809 -596.39809 -5.2859724e-06 -8.9851734e-05 -8.2266696e-05 0.00015626051 -596.39809 0 375000 -596.39809 -596.39809 -8.6487679e-07 1.3472233e-06 -4.8406567e-08 -3.8934471e-06 -596.39809 0 375100 -596.39809 -596.39809 1.9383191e-09 1.8903981e-08 1.2809266e-08 -2.589829e-08 -596.39809 0 375169 -596.39809 -596.39809 -1.1577641e-08 -1.5227037e-08 -8.9913343e-09 -1.051455e-08 -596.39809 0 Loop time of 1.81944 on 1 procs for 986 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.372945017 -596.398086305 -596.398086305 Force two-norm initial, final = 5.09576 3.52338e-11 Force max component initial, final = 4.93668 2.58736e-11 Final line search alpha, max atom move = 1 2.58736e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 75.42 Neigh | 0.22427 | 0.22427 | 0.22427 | 0.0 | 12.33 Comm | 0.061676 | 0.061676 | 0.061676 | 0.0 | 3.39 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.06 Other | | 0.16 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375169 -596.15127 -596.15127 765.21007 -217.32653 104.16543 2408.7913 -596.15127 0 375200 -596.16781 -596.16781 10.846719 47.394035 -16.781101 1.9272224 -596.16781 0 375300 -596.16877 -596.16877 -12.470711 -5.6654759 -30.032034 -1.7146239 -596.16877 0 375400 -596.16879 -596.16879 -0.40817618 0.33610471 -0.19972114 -1.3609121 -596.16879 0 375500 -596.16879 -596.16879 -0.64344746 0.43968261 0.18539811 -2.5554231 -596.16879 0 375600 -596.16879 -596.16879 -0.21877866 -0.39803611 -0.098023099 -0.16027676 -596.16879 0 375700 -596.16879 -596.16879 -0.00063916021 -0.00039555267 0.0033685313 -0.0048904593 -596.16879 0 375759 -596.16879 -596.16879 7.4489426e-05 0.00038813187 0.00029249532 -0.00045715892 -596.16879 0 Loop time of 1.13295 on 1 procs for 590 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.15126908 -596.168789569 -596.168789569 Force two-norm initial, final = 4.22894 2.56433e-06 Force max component initial, final = 4.09276 7.76752e-07 Final line search alpha, max atom move = 1 7.76752e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82734 | 0.82734 | 0.82734 | 0.0 | 73.03 Neigh | 0.17626 | 0.17626 | 0.17626 | 0.0 | 15.56 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 3.59 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.08789 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375759 -595.9758 -595.9758 608.78805 -176.85956 79.046346 1924.1774 -595.9758 0 375800 -595.98624 -595.98624 -160.41972 -185.75738 -194.01756 -101.48421 -595.98624 0 375900 -595.98702 -595.98702 -5.8121524 4.3056246 -28.184915 6.4428333 -595.98702 0 376000 -595.98703 -595.98703 2.1529457 0.021187538 3.649704 2.7879454 -595.98703 0 376100 -595.98703 -595.98703 0.50471553 0.61585743 0.1857007 0.71258847 -595.98703 0 376200 -595.98703 -595.98703 0.11631647 0.2199901 0.1518357 -0.022876383 -595.98703 0 376300 -595.98703 -595.98703 -0.066602931 -0.066823966 -0.69006883 0.557084 -595.98703 0 376400 -595.98703 -595.98703 -0.031699476 0.024261478 -0.050176633 -0.069183273 -595.98703 0 376500 -595.98703 -595.98703 -0.026701237 0.032128168 -0.026064107 -0.086167773 -595.98703 0 376501 -595.98703 -595.98703 0.019004524 0.034492391 0.012418105 0.010103076 -595.98703 0 Loop time of 1.38394 on 1 procs for 742 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.975803874 -595.987032872 -595.987032872 Force two-norm initial, final = 3.37713 6.71346e-05 Force max component initial, final = 3.27049 5.86444e-05 Final line search alpha, max atom move = 1 5.86444e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94987 | 0.94987 | 0.94987 | 0.0 | 68.64 Neigh | 0.2312 | 0.2312 | 0.2312 | 0.0 | 16.71 Comm | 0.047325 | 0.047325 | 0.047325 | 0.0 | 3.42 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.1546 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 168 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376501 -595.84542 -595.84542 453.44237 -142.33695 70.880786 1431.7833 -595.84542 0 376600 -595.8516 -595.8516 51.86738 36.170295 46.047091 73.384754 -595.8516 0 376700 -595.85172 -595.85172 -6.9120159 -15.118284 3.3972871 -9.015051 -595.85172 0 376800 -595.85172 -595.85172 0.41268804 1.0519393 -0.074492163 0.26061696 -595.85172 0 376900 -595.85172 -595.85172 0.050127341 0.43012464 0.44775534 -0.72749796 -595.85172 0 377000 -595.85172 -595.85172 0.049626361 0.09256088 -0.052942474 0.10926068 -595.85172 0 377040 -595.85172 -595.85172 0.12245725 0.22290391 0.059547409 0.084920446 -595.85172 0 Loop time of 1.19115 on 1 procs for 539 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.845422103 -595.851723572 -595.851723572 Force two-norm initial, final = 2.51531 0.000449588 Force max component initial, final = 2.43426 0.000379063 Final line search alpha, max atom move = 1 0.000379063 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81765 | 0.81765 | 0.81765 | 0.0 | 68.64 Neigh | 0.23671 | 0.23671 | 0.23671 | 0.0 | 19.87 Comm | 0.040589 | 0.040589 | 0.040589 | 0.0 | 3.41 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.09553 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377040 -595.75879 -595.75879 292.23879 -107.15627 35.581963 948.29067 -595.75879 0 377100 -595.76149 -595.76149 8.7430927 20.107403 26.470201 -20.348326 -595.76149 0 377200 -595.76159 -595.76159 4.26952 1.5043726 8.7664069 2.5377805 -595.76159 0 377300 -595.76159 -595.76159 1.254771 1.0494503 1.2109461 1.5039166 -595.76159 0 377400 -595.76159 -595.76159 -0.45616954 -0.62290711 0.45517655 -1.200778 -595.76159 0 377500 -595.76159 -595.76159 -0.41941401 -0.072078271 -0.86245205 -0.32371171 -595.76159 0 377600 -595.76159 -595.76159 -0.085310677 -0.16943576 0.021171745 -0.10766802 -595.76159 0 377700 -595.76159 -595.76159 -0.025673781 0.0022104162 -0.061018216 -0.018213543 -595.76159 0 377772 -595.76159 -595.76159 0.00016842613 -0.0042003677 -0.003125223 0.0078308692 -595.76159 0 Loop time of 2.54405 on 1 procs for 732 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.758786372 -595.761590689 -595.761590689 Force two-norm initial, final = 1.66726 3.251e-05 Force max component initial, final = 1.6126 1.33166e-05 Final line search alpha, max atom move = 1 1.33166e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9538 | 1.9538 | 1.9538 | 0.0 | 76.80 Neigh | 0.29454 | 0.29454 | 0.29454 | 0.0 | 11.58 Comm | 0.084961 | 0.084961 | 0.084961 | 0.0 | 3.34 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.03 Other | | 0.2097 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377772 -595.71486 -595.71486 164.84889 -28.819177 25.777516 497.58834 -595.71486 0 377800 -595.71553 -595.71553 -6.332189 -44.906891 6.1647935 19.745531 -595.71553 0 377900 -595.71561 -595.71561 -2.9368376 -2.2815371 -7.7199635 1.1909878 -595.71561 0 378000 -595.71562 -595.71562 0.11508586 -0.24378589 0.2877879 0.30125558 -595.71562 0 378100 -595.71562 -595.71562 0.005015902 0.11858927 -0.00033598364 -0.10320558 -595.71562 0 378103 -595.71562 -595.71562 -0.0013428903 0.03438185 -0.049176313 0.010765792 -595.71562 0 Loop time of 1.15586 on 1 procs for 331 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.714862238 -595.715617322 -595.715617322 Force two-norm initial, final = 0.870248 0.000131349 Force max component initial, final = 0.846285 8.36439e-05 Final line search alpha, max atom move = 1 8.36439e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79261 | 0.79261 | 0.79261 | 0.0 | 68.57 Neigh | 0.2419 | 0.2419 | 0.2419 | 0.0 | 20.93 Comm | 0.053354 | 0.053354 | 0.053354 | 0.0 | 4.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.03 Other | | 0.0675 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378103 -595.71336 -595.71336 2.1687334 -5.5464224 -1.1489953 13.201618 -595.71336 0 378200 -595.71336 -595.71336 -0.068216885 -0.54218516 0.29517738 0.042357127 -595.71336 0 378300 -595.71336 -595.71336 0.00026247711 0.00042447973 -0.00042144274 0.00078439434 -595.71336 0 378400 -595.71336 -595.71336 0.001894803 0.0014299194 0.0021609529 0.0020935366 -595.71336 0 378429 -595.71336 -595.71336 -0.001172036 -0.0014601731 -0.0019606493 -9.5285561e-05 -595.71336 0 Loop time of 0.719164 on 1 procs for 326 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.71335961 -595.713361205 -595.713361205 Force two-norm initial, final = 0.0263847 4.19283e-06 Force max component initial, final = 0.0224548 3.33489e-06 Final line search alpha, max atom move = 1 3.33489e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62359 | 0.62359 | 0.62359 | 0.0 | 86.71 Neigh | 0.007087 | 0.007087 | 0.007087 | 0.0 | 0.99 Comm | 0.034246 | 0.034246 | 0.034246 | 0.0 | 4.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.05 Other | | 0.05381 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51868 ave 51868 max 51868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51868 Ave neighs/atom = 447.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378429 -595.75418 -595.75418 -122.45496 53.860401 -11.048618 -410.17667 -595.75418 0 378500 -595.75472 -595.75472 -11.986642 6.6044968 -22.339386 -20.225038 -595.75472 0 378600 -595.75474 -595.75474 -0.72548685 -3.333324 0.2196636 0.93719987 -595.75474 0 378700 -595.75474 -595.75474 0.055172626 0.0046525055 -0.24500738 0.40587275 -595.75474 0 378800 -595.75474 -595.75474 0.015442829 -0.067805709 -0.037028001 0.1511622 -595.75474 0 378824 -595.75474 -595.75474 -0.0056756131 -0.0045233225 -0.0074866521 -0.0050168648 -595.75474 0 Loop time of 0.989866 on 1 procs for 395 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.754178516 -595.754740033 -595.754740033 Force two-norm initial, final = 0.722856 2.34969e-05 Force max component initial, final = 0.697675 1.27334e-05 Final line search alpha, max atom move = 1 1.27334e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74849 | 0.74849 | 0.74849 | 0.0 | 75.61 Neigh | 0.1174 | 0.1174 | 0.1174 | 0.0 | 11.86 Comm | 0.040781 | 0.040781 | 0.040781 | 0.0 | 4.12 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.04 Other | | 0.08267 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378824 -595.83766 -595.83766 -261.12781 95.548148 -31.055911 -847.87567 -595.83766 0 378900 -595.84001 -595.84001 1.9157608 6.3432085 6.612685 -7.2086111 -595.84001 0 379000 -595.84007 -595.84007 0.60419993 0.33593543 0.70169828 0.77496606 -595.84007 0 379100 -595.84007 -595.84007 -0.11433119 -0.0044824333 -0.15904633 -0.17946481 -595.84007 0 379200 -595.84007 -595.84007 0.0080870595 0.0054915913 0.0099004758 0.0088691113 -595.84007 0 379300 -595.84007 -595.84007 -0.034186629 -0.059479541 -0.042181341 -0.00089900607 -595.84007 0 379374 -595.84007 -595.84007 -0.0065982836 -0.0097555843 -0.0095145712 -0.00052469532 -595.84007 0 Loop time of 1.52523 on 1 procs for 550 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.837659379 -595.840066273 -595.840066273 Force two-norm initial, final = 1.49051 3.42754e-05 Force max component initial, final = 1.44207 1.65899e-05 Final line search alpha, max atom move = 1 1.65899e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 77.73 Neigh | 0.14072 | 0.14072 | 0.14072 | 0.0 | 9.23 Comm | 0.067046 | 0.067046 | 0.067046 | 0.0 | 4.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.1311 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 116 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379374 -595.96474 -595.96474 -400.50479 119.9821 -51.588455 -1269.908 -595.96474 0 379400 -595.96973 -595.96973 -28.821111 81.627925 -379.73931 211.64805 -595.96973 0 379500 -595.97024 -595.97024 -13.346458 -17.103077 2.8598466 -25.796143 -595.97024 0 379600 -595.97025 -595.97025 -0.031317338 4.2955143 -13.790854 9.4013878 -595.97025 0 379700 -595.97025 -595.97025 -0.14603378 -1.0060914 0.23255297 0.33543708 -595.97025 0 379800 -595.97025 -595.97025 1.9010269 0.94578358 2.7748992 1.9823979 -595.97025 0 379900 -595.97025 -595.97025 0.014442721 -0.0018923609 0.083242547 -0.038022022 -595.97025 0 380000 -595.97025 -595.97025 0.0020149942 0.0094604303 0.01045175 -0.013867198 -595.97025 0 380100 -595.97025 -595.97025 0.00057521458 0.00071449781 0.00064801453 0.0003631314 -595.97025 0 380168 -595.97025 -595.97025 2.6264059e-07 1.0227796e-08 5.9509368e-07 1.826003e-07 -595.97025 0 Loop time of 2.36569 on 1 procs for 794 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.964740266 -595.970251831 -595.970251831 Force two-norm initial, final = 2.22893 2.68002e-09 Force max component initial, final = 2.15957 1.01181e-09 Final line search alpha, max atom move = 1 1.01181e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6598 | 1.6598 | 1.6598 | 0.0 | 70.16 Neigh | 0.32873 | 0.32873 | 0.32873 | 0.0 | 13.90 Comm | 0.078565 | 0.078565 | 0.078565 | 0.0 | 3.32 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.04 Other | | 0.2976 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380168 -596.13671 -596.13671 -535.15944 143.37395 -68.879559 -1679.9727 -596.13671 0 380200 -596.14564 -596.14564 -26.954096 -256.16516 -149.77118 325.07405 -596.14564 0 380300 -596.14654 -596.14654 24.378809 -16.017271 29.961474 59.192223 -596.14654 0 380400 -596.14656 -596.14656 -2.714409 -6.9172896 -0.43511822 -0.79081922 -596.14656 0 380500 -596.14656 -596.14656 2.1644111 1.6847044 0.90005582 3.9084732 -596.14656 0 380600 -596.14656 -596.14656 -0.14752459 0.18511256 -0.21364966 -0.41403666 -596.14656 0 380700 -596.14656 -596.14656 -0.24609743 -0.33766764 0.20817574 -0.60880039 -596.14656 0 380800 -596.14656 -596.14656 0.01126531 0.048374076 -0.00078185169 -0.013796294 -596.14656 0 380900 -596.14656 -596.14656 0.0042427941 0.0035927399 0.004624005 0.0045116373 -596.14656 0 381000 -596.14656 -596.14656 -1.6977321e-06 -1.179288e-06 -2.9395511e-06 -9.7435718e-07 -596.14656 0 381063 -596.14656 -596.14656 -2.6078249e-07 -2.5711245e-07 4.901662e-08 -5.7425165e-07 -596.14656 0 Loop time of 2.28388 on 1 procs for 895 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.136713087 -596.146564547 -596.146564547 Force two-norm initial, final = 2.94664 1.07798e-09 Force max component initial, final = 2.85633 9.76355e-10 Final line search alpha, max atom move = 1 9.76355e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7361 | 1.7361 | 1.7361 | 0.0 | 76.01 Neigh | 0.23993 | 0.23993 | 0.23993 | 0.0 | 10.51 Comm | 0.082351 | 0.082351 | 0.082351 | 0.0 | 3.61 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04 Other | | 0.2244 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381063 -596.35482 -596.35482 -664.32494 171.03615 -89.904927 -2074.106 -596.35482 0 381100 -596.36883 -596.36883 57.027342 -36.384741 131.38137 76.085397 -596.36883 0 381200 -596.37014 -596.37014 -8.7791598 -19.005074 -6.360314 -0.97209124 -596.37014 0 381300 -596.37016 -596.37016 0.77155257 0.34346804 0.86423641 1.1069533 -596.37016 0 381400 -596.37016 -596.37016 0.77916026 0.044811866 1.2692501 1.0234188 -596.37016 0 381500 -596.37017 -596.37017 2.024158 3.3425376 0.30431166 2.4256248 -596.37017 0 381600 -596.37017 -596.37017 0.067551831 0.15806385 0.046917143 -0.0023254977 -596.37017 0 381700 -596.37017 -596.37017 -0.11975067 -0.12985798 -0.12341694 -0.10597709 -596.37017 0 381800 -596.37017 -596.37017 -0.027745316 -0.025507832 -0.0041167631 -0.053611353 -596.37017 0 381900 -596.37017 -596.37017 -0.00011646312 -0.00019094411 -4.1187592e-05 -0.00011725766 -596.37017 0 381921 -596.37017 -596.37017 2.7274991e-06 9.7499201e-06 -3.8479043e-06 2.2804815e-06 -596.37017 0 Loop time of 2.28426 on 1 procs for 858 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.354817615 -596.370165307 -596.370165307 Force two-norm initial, final = 3.63777 2.33984e-08 Force max component initial, final = 3.52547 1.65661e-08 Final line search alpha, max atom move = 1 1.65661e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 75.76 Neigh | 0.21796 | 0.21796 | 0.21796 | 0.0 | 9.54 Comm | 0.09249 | 0.09249 | 0.09249 | 0.0 | 4.05 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.05 Other | | 0.242 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381921 -596.61979 -596.61979 -800.02824 171.40358 -111.52931 -2459.959 -596.61979 0 382000 -596.64137 -596.64137 -393.0009 -454.69848 -382.25232 -342.05189 -596.64137 0 382100 -596.6417 -596.6417 -41.579479 -15.023328 -98.937141 -10.777968 -596.6417 0 382200 -596.6417 -596.6417 -0.030796871 0.019068562 -0.23679407 0.1253349 -596.6417 0 382300 -596.64171 -596.64171 -0.049367828 -0.10236161 -0.050168084 0.0044262067 -596.64171 0 382400 -596.64171 -596.64171 0.078735606 -0.14399998 0.23723508 0.14297172 -596.64171 0 382500 -596.64171 -596.64171 0.0025486589 0.0047970484 0.00080582441 0.0020431038 -596.64171 0 382600 -596.64171 -596.64171 7.50508e-06 1.3288769e-05 2.9925805e-06 6.2338909e-06 -596.64171 0 382635 -596.64171 -596.64171 -3.8117319e-05 -2.9549263e-05 -3.2293596e-05 -5.2509099e-05 -596.64171 0 Loop time of 2.025 on 1 procs for 714 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.619785632 -596.641705207 -596.641705207 Force two-norm initial, final = 4.31013 1.16315e-07 Force max component initial, final = 4.1799 8.92226e-08 Final line search alpha, max atom move = 1 8.92226e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3695 | 1.3695 | 1.3695 | 0.0 | 67.63 Neigh | 0.36997 | 0.36997 | 0.36997 | 0.0 | 18.27 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 5.48 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.04 Other | | 0.1736 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 Neighbor list builds = 181 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382635 -596.93109 -596.93109 -897.83055 188.83605 -106.37543 -2775.9523 -596.93109 0 382700 -596.95916 -596.95916 14.087837 12.621307 9.9305138 19.71169 -596.95916 0 382800 -596.95989 -596.95989 -6.9288568 -2.2345782 -2.3237883 -16.228204 -596.95989 0 382900 -596.95991 -596.95991 0.097171554 -1.0708997 0.28985139 1.072563 -596.95991 0 383000 -596.95991 -596.95991 0.40767252 -0.8191909 -0.46572793 2.5079364 -596.95991 0 383100 -596.95991 -596.95991 -0.031399485 -0.26349444 0.018709729 0.15058626 -596.95991 0 383200 -596.95991 -596.95991 -0.61213726 -0.6520562 -0.41129428 -0.77306131 -596.95991 0 383300 -596.95991 -596.95991 -0.037077732 -0.0057533236 -0.29976679 0.19428692 -596.95991 0 383400 -596.95991 -596.95991 0.092393078 0.15944773 -0.050973507 0.16870501 -596.95991 0 383500 -596.95991 -596.95991 -0.045444889 -0.082624553 0.0045210091 -0.058231124 -596.95991 0 383600 -596.95991 -596.95991 0.069107402 0.10138441 0.088774658 0.017163135 -596.95991 0 383664 -596.95991 -596.95991 -0.015447884 -0.0091684052 -0.029508739 -0.0076665093 -596.95991 0 Loop time of 2.39278 on 1 procs for 1029 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.931086583 -596.959910648 -596.959910648 Force two-norm initial, final = 4.86395 5.98781e-05 Force max component initial, final = 4.71489 5.00996e-05 Final line search alpha, max atom move = 1 5.00996e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7897 | 1.7897 | 1.7897 | 0.0 | 74.80 Neigh | 0.28177 | 0.28177 | 0.28177 | 0.0 | 11.78 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 4.41 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.05 Other | | 0.2143 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 210 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383664 -597.28387 -597.28387 -1001.6038 158.02703 -112.02278 -3050.8157 -597.28387 0 383700 -597.31667 -597.31667 -32.294418 4.6592872 -79.375581 -22.166959 -597.31667 0 383800 -597.31897 -597.31897 -33.407851 27.55278 -21.192298 -106.58404 -597.31897 0 383900 -597.31904 -597.31904 0.99352084 0.029242268 2.3184195 0.63290077 -597.31904 0 384000 -597.31904 -597.31904 -0.19321221 -0.21931499 0.22077608 -0.58109772 -597.31904 0 384100 -597.31904 -597.31904 -0.010620555 -0.0053530831 -0.026738679 0.00023009598 -597.31904 0 384200 -597.31904 -597.31904 -0.00073698652 0.0017975256 -0.010523167 0.0065146819 -597.31904 0 384300 -597.31904 -597.31904 0.00033798358 0.00030926685 0.00039822889 0.000306455 -597.31904 0 384400 -597.31904 -597.31904 1.1222315e-05 1.0515144e-05 1.092158e-05 1.2230222e-05 -597.31904 0 384496 -597.31904 -597.31904 -7.5080783e-09 -4.4700136e-10 -4.6173218e-09 -1.7459912e-08 -597.31904 0 Loop time of 2.4353 on 1 procs for 832 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.28387001 -597.319042616 -597.319042616 Force two-norm initial, final = 5.33997 4.02352e-11 Force max component initial, final = 5.17937 2.96428e-11 Final line search alpha, max atom move = 1 2.96428e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 69.59 Neigh | 0.41746 | 0.41746 | 0.41746 | 0.0 | 17.14 Comm | 0.064448 | 0.064448 | 0.064448 | 0.0 | 2.65 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.04 Other | | 0.2576 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384496 -597.66602 -597.66602 -1053.7681 111.47462 -101.40759 -3171.3712 -597.66602 0 384500 -597.68691 -597.68691 273.68705 1221.0056 2310.1876 -2710.132 -597.68691 0 384600 -597.70463 -597.70463 -7.944474 48.414345 85.0655 -157.31327 -597.70463 0 384700 -597.70513 -597.70513 -1.9141979 -1.6752211 -2.3136914 -1.7536812 -597.70513 0 384800 -597.70514 -597.70514 7.8080495 -1.4187688 8.7654397 16.077478 -597.70514 0 384900 -597.70514 -597.70514 -0.046794287 -0.091440667 -0.19318143 0.14423924 -597.70514 0 385000 -597.70514 -597.70514 2.2843137 1.6709251 3.6115399 1.5704762 -597.70514 0 385100 -597.70514 -597.70514 0.21553734 0.52482363 0.13596467 -0.014176288 -597.70514 0 385200 -597.70514 -597.70514 -0.0033368192 -0.023406025 0.014477031 -0.0010814638 -597.70514 0 385300 -597.70514 -597.70514 1.9321427e-07 -1.010629e-07 1.2281324e-06 -5.4742667e-07 -597.70514 0 385400 -597.70514 -597.70514 8.8200041e-09 7.2744085e-08 -3.4718504e-08 -1.1565569e-08 -597.70514 0 385445 -597.70514 -597.70514 -3.1023162e-08 -1.2123461e-07 5.1645956e-08 -2.3480834e-08 -597.70514 0 Loop time of 3.03545 on 1 procs for 949 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.666017861 -597.705143141 -597.705143141 Force two-norm initial, final = 5.54944 2.28376e-10 Force max component initial, final = 5.38138 2.05591e-10 Final line search alpha, max atom move = 1 2.05591e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1391 | 2.1391 | 2.1391 | 0.0 | 70.47 Neigh | 0.45609 | 0.45609 | 0.45609 | 0.0 | 15.03 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 4.63 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.013306 | 0.013306 | 0.013306 | 0.0 | 0.44 Other | | 0.2863 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 254 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385445 -598.05436 -598.05436 -1056.8557 32.817657 -78.612362 -3124.7724 -598.05436 0 385500 -598.09122 -598.09122 -234.17597 -2.9749636 -312.62437 -386.92857 -598.09122 0 385600 -598.09271 -598.09271 -23.869228 -39.935738 -73.801324 42.129378 -598.09271 0 385700 -598.09275 -598.09275 -0.030355645 -4.9257316 0.62193353 4.2127311 -598.09275 0 385800 -598.09276 -598.09276 -0.40263809 -0.14288895 -0.6767948 -0.38823051 -598.09276 0 385900 -598.09276 -598.09276 -0.43161083 0.33309488 -0.86945707 -0.75847028 -598.09276 0 386000 -598.09276 -598.09276 0.13641971 -0.080912771 0.27982692 0.21034497 -598.09276 0 386100 -598.09276 -598.09276 -0.17646622 0.15139114 -0.32264373 -0.35814607 -598.09276 0 386200 -598.09276 -598.09276 -0.0033176653 0.0033384352 -0.0056178898 -0.0076735413 -598.09276 0 386207 -598.09276 -598.09276 0.016371786 -0.017907718 0.0328046 0.034218477 -598.09276 0 Loop time of 1.79003 on 1 procs for 762 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.054360967 -598.092756827 -598.092756827 Force two-norm initial, final = 5.46469 8.70555e-05 Force max component initial, final = 5.29963 5.80389e-05 Final line search alpha, max atom move = 1 5.80389e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 70.09 Neigh | 0.31723 | 0.31723 | 0.31723 | 0.0 | 17.72 Comm | 0.069129 | 0.069129 | 0.069129 | 0.0 | 3.86 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.05 Other | | 0.1479 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386207 -598.41074 -598.41074 -927.53835 -44.271102 6.5771855 -2744.9211 -598.41074 0 386300 -598.44069 -598.44069 -35.505285 -68.679398 -58.337241 20.500785 -598.44069 0 386400 -598.44114 -598.44114 2.0148724 1.810265 3.424823 0.80952926 -598.44114 0 386500 -598.44116 -598.44116 -4.9180404 -14.035668 -1.9797623 1.2613093 -598.44116 0 386600 -598.44116 -598.44116 -0.62791912 0.73013755 -2.0877506 -0.52614432 -598.44116 0 386694 -598.44116 -598.44116 -0.098484499 -0.056819521 -0.14481205 -0.093821925 -598.44116 0 Loop time of 1.52326 on 1 procs for 487 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.410742376 -598.441158197 -598.441158197 Force two-norm initial, final = 4.80377 0.000400973 Force max component initial, final = 4.65314 0.000245387 Final line search alpha, max atom move = 1 0.000245387 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98412 | 0.98412 | 0.98412 | 0.0 | 64.61 Neigh | 0.37503 | 0.37503 | 0.37503 | 0.0 | 24.62 Comm | 0.054134 | 0.054134 | 0.054134 | 0.0 | 3.55 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.1093 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 193 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386694 -598.68156 -598.68156 -695.10781 -161.2454 99.459209 -2023.5372 -598.68156 0 386700 -598.69262 -598.69262 -30.371527 -68.128576 -71.042843 48.056837 -598.69262 0 386800 -598.69776 -598.69776 -29.79149 -51.217458 -28.797211 -9.3598015 -598.69776 0 386900 -598.69782 -598.69782 1.1689459 1.8205287 0.55528504 1.1310239 -598.69782 0 387000 -598.69783 -598.69783 2.3559712 -0.46381247 4.0410754 3.4906506 -598.69783 0 387100 -598.69783 -598.69783 0.057609938 0.18407593 0.14539228 -0.15663839 -598.69783 0 387200 -598.69783 -598.69783 0.049374734 0.037250974 0.084798308 0.026074919 -598.69783 0 387300 -598.69783 -598.69783 0.013796116 -0.058588493 0.076086358 0.023890483 -598.69783 0 387400 -598.69783 -598.69783 -0.025753727 -0.033446529 -0.02450354 -0.019311111 -598.69783 0 387469 -598.69783 -598.69783 1.5519429e-05 2.8682343e-05 1.0822242e-05 7.0537016e-06 -598.69783 0 Loop time of 2.23949 on 1 procs for 775 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.681563593 -598.697827172 -598.697827172 Force two-norm initial, final = 3.55682 1.36034e-07 Force max component initial, final = 3.42882 4.85842e-08 Final line search alpha, max atom move = 1 4.85842e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 80.03 Neigh | 0.20243 | 0.20243 | 0.20243 | 0.0 | 9.04 Comm | 0.063931 | 0.063931 | 0.063931 | 0.0 | 2.85 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.1799 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 170 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387469 -598.8115 -598.8115 -337.99305 -286.37835 214.85278 -942.45359 -598.8115 0 387500 -598.81464 -598.81464 -88.739595 65.028982 -261.70318 -69.544587 -598.81464 0 387600 -598.81489 -598.81489 1.4167002 -12.812108 9.2855112 7.7766971 -598.81489 0 387700 -598.81489 -598.81489 -1.5374341 0.15649936 -0.35175809 -4.4170435 -598.81489 0 387800 -598.81489 -598.81489 -0.034013585 -0.8073681 -0.232516 0.93784335 -598.81489 0 387900 -598.8149 -598.8149 0.43072443 1.7312779 -0.83080313 0.39169848 -598.8149 0 388000 -598.8149 -598.8149 0.082309393 -0.094272631 0.27351047 0.067690341 -598.8149 0 388100 -598.8149 -598.8149 -0.049648595 -0.023982831 -0.065651273 -0.059311681 -598.8149 0 388200 -598.8149 -598.8149 0.00040680706 0.002886549 0.0034352112 -0.0051013391 -598.8149 0 388300 -598.8149 -598.8149 1.8078938e-06 -4.1121885e-07 5.1117383e-06 7.2316203e-07 -598.8149 0 388363 -598.8149 -598.8149 -3.161251e-08 -6.9930114e-08 -6.7186044e-08 4.2278628e-08 -598.8149 0 Loop time of 1.8921 on 1 procs for 894 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.8115043 -598.814895181 -598.814895181 Force two-norm initial, final = 1.7574 2.0089e-10 Force max component initial, final = 1.59649 1.18447e-10 Final line search alpha, max atom move = 1 1.18447e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 78.92 Neigh | 0.16363 | 0.16363 | 0.16363 | 0.0 | 8.65 Comm | 0.052685 | 0.052685 | 0.052685 | 0.0 | 2.78 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.1813 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388363 -598.77499 -598.77499 92.417445 -401.71846 343.39688 335.57392 -598.77499 0 388400 -598.77547 -598.77547 -13.393815 -11.676742 -16.419668 -12.085034 -598.77547 0 388500 -598.77549 -598.77549 0.13035856 -1.0929866 1.1374153 0.34664698 -598.77549 0 388600 -598.77549 -598.77549 0.0067638875 0.015213599 0.032150823 -0.027072759 -598.77549 0 388678 -598.77549 -598.77549 -0.0068995096 0.064262246 -0.0018723087 -0.083088466 -598.77549 0 Loop time of 0.748889 on 1 procs for 315 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.774987726 -598.775492426 -598.775492426 Force two-norm initial, final = 1.07138 0.000183712 Force max component initial, final = 0.68041 0.000140728 Final line search alpha, max atom move = 1 0.000140728 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54963 | 0.54963 | 0.54963 | 0.0 | 73.39 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 17.93 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 2.70 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.04 Other | | 0.04439 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388678 -598.59585 -598.59585 515.21428 -424.6882 449.46704 1520.864 -598.59585 0 388700 -598.60321 -598.60321 5.6514136 2.4830379 -6.7573906 21.228593 -598.60321 0 388800 -598.60393 -598.60393 -24.726046 28.951065 -28.12035 -75.008851 -598.60393 0 388900 -598.60397 -598.60397 1.0628962 -4.9412241 9.1693878 -1.0394751 -598.60397 0 389000 -598.60397 -598.60397 0.30383255 1.1442388 0.11368766 -0.34642882 -598.60397 0 389100 -598.60397 -598.60397 -0.00065551842 -0.0056893234 0.0046884639 -0.00096569572 -598.60397 0 389200 -598.60397 -598.60397 0.00021081629 -0.0044049328 0.0045732647 0.00046411699 -598.60397 0 389300 -598.60397 -598.60397 7.8989234e-06 8.7590565e-06 7.9757631e-06 6.9619504e-06 -598.60397 0 389400 -598.60397 -598.60397 5.8970644e-08 -6.9317821e-08 -1.8095423e-07 4.2718399e-07 -598.60397 0 389500 -598.60397 -598.60397 2.9324974e-08 -2.1793278e-08 3.0109388e-08 7.9658812e-08 -598.60397 0 389524 -598.60397 -598.60397 1.0412975e-09 -1.3121195e-09 2.9625706e-09 1.4734413e-09 -598.60397 0 Loop time of 2.54446 on 1 procs for 846 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.595854012 -598.60397144 -598.60397144 Force two-norm initial, final = 2.86064 1.06901e-11 Force max component initial, final = 2.57605 5.01844e-12 Final line search alpha, max atom move = 1 5.01844e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9327 | 1.9327 | 1.9327 | 0.0 | 75.96 Neigh | 0.36453 | 0.36453 | 0.36453 | 0.0 | 14.33 Comm | 0.095282 | 0.095282 | 0.095282 | 0.0 | 3.74 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.03 Other | | 0.1509 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389524 -598.3317 -598.3317 783.77562 -471.87763 495.05547 2328.149 -598.3317 0 389600 -598.34911 -598.34911 41.833507 84.107868 19.352687 22.039966 -598.34911 0 389700 -598.34962 -598.34962 -4.0330973 -4.8169279 0.37647754 -7.6588416 -598.34962 0 389800 -598.34967 -598.34967 -5.6807914 -6.4060028 -2.5691985 -8.067173 -598.34967 0 389900 -598.34967 -598.34967 -0.58989345 -0.49440372 -0.55894089 -0.71633575 -598.34967 0 390000 -598.34967 -598.34967 0.018324085 0.0014663645 0.022368863 0.031137028 -598.34967 0 390100 -598.34967 -598.34967 5.0929087e-06 -0.00036407826 0.00011250455 0.00026685244 -598.34967 0 390102 -598.34967 -598.34967 0.00082354963 0.00093128121 0.00038472692 0.0011546408 -598.34967 0 Loop time of 1.74599 on 1 procs for 578 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.331700543 -598.349668058 -598.349668058 Force two-norm initial, final = 4.23445 2.6063e-06 Force max component initial, final = 3.9442 1.95598e-06 Final line search alpha, max atom move = 1 1.95598e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 73.57 Neigh | 0.27518 | 0.27518 | 0.27518 | 0.0 | 15.76 Comm | 0.055044 | 0.055044 | 0.055044 | 0.0 | 3.15 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.04 Other | | 0.1305 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390102 -598.12585 -598.12585 672.91412 156.19112 -58.985766 1921.537 -598.12585 0 390200 -598.1378 -598.1378 5.8007757 21.437865 23.235331 -27.270869 -598.1378 0 390300 -598.13802 -598.13802 0.063500011 0.42246164 0.085898786 -0.3178604 -598.13802 0 390400 -598.13802 -598.13802 -0.2501481 0.15417656 0.00909063 -0.91371148 -598.13802 0 390500 -598.13802 -598.13802 1.4660115 1.3581973 0.73704752 2.3027896 -598.13802 0 390600 -598.13802 -598.13802 0.17797934 0.22315609 0.15602584 0.15475608 -598.13802 0 390700 -598.13802 -598.13802 0.12344356 0.16436022 0.094860777 0.1111097 -598.13802 0 390800 -598.13802 -598.13802 0.32479298 0.41861708 0.10172024 0.45404163 -598.13802 0 390900 -598.13802 -598.13802 0.0022377228 -0.014565033 0.018702789 0.0025754129 -598.13802 0 391000 -598.13802 -598.13802 0.0010885517 0.0010879687 0.0013044859 0.00087320047 -598.13802 0 391072 -598.13802 -598.13802 2.120475e-05 3.6715736e-05 1.123972e-05 1.5658793e-05 -598.13802 0 Loop time of 2.54599 on 1 procs for 970 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.125854106 -598.138024389 -598.138024389 Force two-norm initial, final = 3.37277 2.02437e-07 Force max component initial, final = 3.25631 6.22359e-08 Final line search alpha, max atom move = 1 6.22359e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0259 | 2.0259 | 2.0259 | 0.0 | 79.57 Neigh | 0.19435 | 0.19435 | 0.19435 | 0.0 | 7.63 Comm | 0.093489 | 0.093489 | 0.093489 | 0.0 | 3.67 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.04 Other | | 0.2309 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391072 -597.80816 -597.80816 961.2759 -400.80569 416.34729 2868.2861 -597.80816 0 391100 -597.83228 -597.83228 182.31841 625.06292 62.009472 -140.11716 -597.83228 0 391200 -597.83438 -597.83438 -8.1158392 -8.1120423 -11.485847 -4.7496283 -597.83438 0 391300 -597.83442 -597.83442 0.29561423 -1.7981249 2.1099026 0.57506501 -597.83442 0 391400 -597.83442 -597.83442 -0.13688212 0.080994027 -0.45897925 -0.032661145 -597.83442 0 391500 -597.83442 -597.83442 0.50875549 0.72923637 0.6018288 0.1952013 -597.83442 0 391513 -597.83442 -597.83442 -0.018828053 -0.040593522 -0.022539056 0.0066484192 -597.83442 0 Loop time of 1.0913 on 1 procs for 441 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.808162973 -597.834419928 -597.834419928 Force two-norm initial, final = 5.11306 0.000146272 Force max component initial, final = 4.86196 6.88441e-05 Final line search alpha, max atom move = 1 6.88441e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74586 | 0.74586 | 0.74586 | 0.0 | 68.35 Neigh | 0.22389 | 0.22389 | 0.22389 | 0.0 | 20.52 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 3.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.08206 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391513 -597.51943 -597.51943 956.91231 -346.2844 378.26584 2838.7555 -597.51943 0 391600 -597.54383 -597.54383 -14.389167 -46.138711 41.728323 -38.757114 -597.54383 0 391700 -597.54414 -597.54414 1.845774 16.748708 1.5020401 -12.713426 -597.54414 0 391800 -597.54415 -597.54415 -2.4919659 -10.857843 1.1967464 2.1851992 -597.54415 0 391900 -597.54415 -597.54415 0.58967223 0.22989915 0.41031458 1.128803 -597.54415 0 392000 -597.54415 -597.54415 0.32982826 0.71394423 -1.3371024 1.6126429 -597.54415 0 392100 -597.54415 -597.54415 0.017476364 -0.19633821 0.096987266 0.15178004 -597.54415 0 392200 -597.54415 -597.54415 -3.8989679e-05 -0.00011133908 -0.00060149103 0.00059586107 -597.54415 0 392300 -597.54415 -597.54415 -3.9272354e-06 -1.7373765e-06 -2.6718854e-06 -7.3724444e-06 -597.54415 0 392323 -597.54415 -597.54415 3.7166016e-06 1.2654936e-05 1.0971674e-05 -1.2476805e-05 -597.54415 0 Loop time of 1.80523 on 1 procs for 810 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.519431651 -597.544151501 -597.544151501 Force two-norm initial, final = 5.03596 3.58361e-08 Force max component initial, final = 4.81369 2.14694e-08 Final line search alpha, max atom move = 1 2.14694e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 70.27 Neigh | 0.30206 | 0.30206 | 0.30206 | 0.0 | 16.73 Comm | 0.070123 | 0.070123 | 0.070123 | 0.0 | 3.88 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.05 Other | | 0.1636 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 270 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392323 -597.26618 -597.26618 833.72901 -331.03641 319.54312 2512.6803 -597.26618 0 392400 -597.2855 -597.2855 1.2219742 19.343948 -33.064648 17.386623 -597.2855 0 392500 -597.28587 -597.28587 5.5517235 -1.6352583 10.894485 7.3959438 -597.28587 0 392600 -597.28588 -597.28588 -0.6293022 -1.846324 -3.7463006 3.7047179 -597.28588 0 392700 -597.28588 -597.28588 3.3789602 2.5814613 6.1240434 1.4313761 -597.28588 0 392800 -597.28588 -597.28588 -0.35679844 -1.0832282 0.41514785 -0.402315 -597.28588 0 392900 -597.28588 -597.28588 0.15170448 0.21901086 0.30633787 -0.070235292 -597.28588 0 393000 -597.28588 -597.28588 -0.037324321 -0.019207282 -0.085499748 -0.0072659353 -597.28588 0 393100 -597.28588 -597.28588 2.6516861e-05 0.00031420311 -0.00033230503 9.7652499e-05 -597.28588 0 393200 -597.28588 -597.28588 -6.0178556e-06 -3.2378505e-06 -3.1819108e-06 -1.1633805e-05 -597.28588 0 393300 -597.28588 -597.28588 2.7517572e-08 4.8005765e-07 -3.6843742e-08 -3.6066119e-07 -597.28588 0 393318 -597.28588 -597.28588 7.2070153e-09 7.1857977e-09 1.692421e-08 -2.4889623e-09 -597.28588 0 Loop time of 2.71442 on 1 procs for 995 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.266182586 -597.285881004 -597.285881004 Force two-norm initial, final = 4.46173 4.87473e-11 Force max component initial, final = 4.26239 2.87179e-11 Final line search alpha, max atom move = 1 2.87179e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.861 | 1.861 | 1.861 | 0.0 | 68.56 Neigh | 0.45613 | 0.45613 | 0.45613 | 0.0 | 16.80 Comm | 0.12188 | 0.12188 | 0.12188 | 0.0 | 4.49 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.04 Other | | 0.2741 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393318 -597.05525 -597.05525 710.216 -257.32594 264.76539 2123.2085 -597.05525 0 393400 -597.06922 -597.06922 -168.33617 -216.0972 -167.39179 -121.51952 -597.06922 0 393500 -597.06932 -597.06932 -3.9309754 -25.172761 -6.6908216 20.070656 -597.06932 0 393600 -597.06933 -597.06933 0.42255558 0.6613962 0.2556044 0.35066612 -597.06933 0 393700 -597.06933 -597.06933 0.17776486 -1.3864657 1.5331238 0.38663642 -597.06933 0 393800 -597.06933 -597.06933 -0.0028608476 0.012457145 -0.051188189 0.030148501 -597.06933 0 393900 -597.06933 -597.06933 0.00044333959 -0.00030159464 0.0018090596 -0.00017744621 -597.06933 0 394000 -597.06933 -597.06933 3.3603843e-05 1.1102306e-05 3.4897318e-05 5.4811904e-05 -597.06933 0 394100 -597.06933 -597.06933 1.2839938e-07 2.5237552e-07 6.5595288e-08 6.7227341e-08 -597.06933 0 394134 -597.06933 -597.06933 -1.6692834e-08 -1.6709841e-08 -2.3799185e-08 -9.569474e-09 -597.06933 0 Loop time of 2.06294 on 1 procs for 816 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.055248702 -597.069329467 -597.069329467 Force two-norm initial, final = 3.7635 6.60573e-11 Force max component initial, final = 3.60294 4.03963e-11 Final line search alpha, max atom move = 1 4.03963e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 73.22 Neigh | 0.22428 | 0.22428 | 0.22428 | 0.0 | 10.87 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 7.17 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.04 Other | | 0.1792 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394134 -596.89006 -596.89006 550.51945 -218.64552 200.57093 1669.6329 -596.89006 0 394200 -596.89856 -596.89856 4.9279903 49.099709 38.125132 -72.440869 -596.89856 0 394300 -596.89885 -596.89885 8.5492191 2.5643683 14.070748 9.0125408 -596.89885 0 394400 -596.89885 -596.89885 -1.0309613 -1.3784987 -0.91444596 -0.79993915 -596.89885 0 394500 -596.89885 -596.89885 -0.08964307 0.17983052 -0.19182278 -0.25693695 -596.89885 0 394600 -596.89885 -596.89885 0.10269598 0.11317731 0.085367924 0.10954271 -596.89885 0 394680 -596.89885 -596.89885 -0.068943885 -0.023874391 -0.14642191 -0.036535352 -596.89885 0 Loop time of 1.2693 on 1 procs for 546 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.890058335 -596.898849861 -596.898849861 Force two-norm initial, final = 2.96113 0.000262828 Force max component initial, final = 2.8341 0.000248596 Final line search alpha, max atom move = 1 0.000248596 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85368 | 0.85368 | 0.85368 | 0.0 | 67.26 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 19.48 Comm | 0.070974 | 0.070974 | 0.070974 | 0.0 | 5.59 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.05 Other | | 0.09667 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394680 -596.77143 -596.77143 394.0915 -169.49726 144.97895 1206.7928 -596.77143 0 394700 -596.77534 -596.77534 -50.243562 70.37427 -135.45048 -85.654477 -596.77534 0 394800 -596.77599 -596.77599 3.9911831 4.6413946 2.9921803 4.3399743 -596.77599 0 394900 -596.77603 -596.77603 -1.3012406 -12.449388 4.3284076 4.2172588 -596.77603 0 395000 -596.77603 -596.77603 -0.70957362 -1.8085849 0.27610196 -0.59623795 -596.77603 0 395100 -596.77603 -596.77603 -0.0040782115 -0.036515946 -0.0084957509 0.032777063 -596.77603 0 395200 -596.77603 -596.77603 0.0028785667 0.0082619006 -0.0025358922 0.0029096917 -596.77603 0 395238 -596.77603 -596.77603 -0.00013152606 -0.0037754137 0.0036740838 -0.00029324825 -596.77603 0 Loop time of 1.3002 on 1 procs for 558 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.771427408 -596.776027719 -596.776027719 Force two-norm initial, final = 2.14181 9.01911e-06 Force max component initial, final = 2.04895 6.41135e-06 Final line search alpha, max atom move = 1 6.41135e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95094 | 0.95094 | 0.95094 | 0.0 | 73.14 Neigh | 0.15467 | 0.15467 | 0.15467 | 0.0 | 11.90 Comm | 0.067966 | 0.067966 | 0.067966 | 0.0 | 5.23 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.1259 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395238 -596.6999 -596.6999 254.49605 -81.334858 88.550135 756.27286 -596.6999 0 395300 -596.70159 -596.70159 2.7216591 1.6825344 4.7076253 1.7748176 -596.70159 0 395400 -596.70164 -596.70164 -0.84342676 -2.0887275 -2.544513 2.1029601 -596.70164 0 395500 -596.70164 -596.70164 -1.2457842 -1.0252557 -2.644683 -0.067413774 -596.70164 0 395600 -596.70164 -596.70164 -0.046123178 -0.20463895 -0.02590199 0.092171401 -596.70164 0 395700 -596.70164 -596.70164 -0.0017414011 0.0068981851 0.00060285294 -0.012725241 -596.70164 0 395800 -596.70164 -596.70164 -0.00024158338 -0.00060337144 -0.00047169369 0.000350315 -596.70164 0 395838 -596.70164 -596.70164 -1.673357e-05 -2.7462413e-05 1.7066452e-05 -3.980475e-05 -596.70164 0 Loop time of 1.64462 on 1 procs for 600 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.699897809 -596.701640624 -596.701640624 Force two-norm initial, final = 1.3344 1.07106e-07 Force max component initial, final = 1.28426 6.7594e-08 Final line search alpha, max atom move = 1 6.7594e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 78.99 Neigh | 0.16189 | 0.16189 | 0.16189 | 0.0 | 9.84 Comm | 0.050681 | 0.050681 | 0.050681 | 0.0 | 3.08 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.04 Other | | 0.1322 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395838 -596.67532 -596.67532 85.995353 -34.898603 35.65293 257.23173 -596.67532 0 395900 -596.67553 -596.67553 7.4745219 16.921888 -1.5430988 7.044776 -596.67553 0 396000 -596.67554 -596.67554 -0.048016079 -0.071780916 -0.3034183 0.23115098 -596.67554 0 396100 -596.67554 -596.67554 -0.27465685 0.19055454 -0.34099065 -0.67353444 -596.67554 0 396200 -596.67554 -596.67554 -0.08502386 -0.04728464 -0.011454061 -0.19633288 -596.67554 0 396300 -596.67554 -596.67554 -0.0051429226 0.0017464122 -0.0097437468 -0.0074314333 -596.67554 0 396400 -596.67554 -596.67554 -0.0013592443 -0.0021225011 -0.00074940462 -0.0012058273 -596.67554 0 396500 -596.67554 -596.67554 -0.0001488033 -7.3750367e-05 -0.00036809628 -4.5632502e-06 -596.67554 0 396600 -596.67554 -596.67554 4.9899456e-07 6.4784277e-07 -8.2399721e-07 1.6731381e-06 -596.67554 0 396685 -596.67554 -596.67554 -2.2791616e-07 -3.401182e-07 -9.0029066e-08 -2.5360121e-07 -596.67554 0 Loop time of 1.73213 on 1 procs for 847 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.675323761 -596.675539399 -596.675539399 Force two-norm initial, final = 0.457196 7.37781e-10 Force max component initial, final = 0.436866 5.77661e-10 Final line search alpha, max atom move = 1 5.77661e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4258 | 1.4258 | 1.4258 | 0.0 | 82.31 Neigh | 0.0992 | 0.0992 | 0.0992 | 0.0 | 5.73 Comm | 0.044667 | 0.044667 | 0.044667 | 0.0 | 2.58 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.1614 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396685 -596.69739 -596.69739 -81.486905 20.408414 -35.696181 -229.17295 -596.69739 0 396700 -596.69751 -596.69751 -26.983706 -19.840762 -19.57327 -41.537086 -596.69751 0 396800 -596.69754 -596.69754 -1.8642129 -2.1124418 -0.43633854 -3.0438585 -596.69754 0 396900 -596.69754 -596.69754 -0.59894661 -1.0232627 0.41558451 -1.1891617 -596.69754 0 397000 -596.69754 -596.69754 0.17522373 -0.6832931 0.022001574 1.1869627 -596.69754 0 397100 -596.69754 -596.69754 -0.029771835 -0.054808822 0.023457164 -0.057963846 -596.69754 0 397200 -596.69754 -596.69754 -0.015285027 -0.0013854559 -0.035336636 -0.0091329897 -596.69754 0 397300 -596.69754 -596.69754 -0.0010418091 -0.0013071742 -0.00055519704 -0.001263056 -596.69754 0 397400 -596.69754 -596.69754 7.0544892e-08 -1.0480828e-05 2.5282418e-05 -1.4589955e-05 -596.69754 0 397472 -596.69754 -596.69754 -9.0852476e-08 -1.1542809e-07 -4.3907557e-08 -1.1322179e-07 -596.69754 0 Loop time of 1.51032 on 1 procs for 787 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.697393417 -596.697544875 -596.697544875 Force two-norm initial, final = 0.404372 2.96466e-10 Force max component initial, final = 0.389228 1.96036e-10 Final line search alpha, max atom move = 1 1.96036e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2244 | 1.2244 | 1.2244 | 0.0 | 81.07 Neigh | 0.098037 | 0.098037 | 0.098037 | 0.0 | 6.49 Comm | 0.043368 | 0.043368 | 0.043368 | 0.0 | 2.87 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1435 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397472 -596.76627 -596.76627 -219.25049 96.332258 -78.396936 -675.6868 -596.76627 0 397500 -596.76762 -596.76762 11.298548 14.093864 4.6187774 15.183002 -596.76762 0 397600 -596.76772 -596.76772 -2.306434 -2.1236653 0.33991491 -5.1355518 -596.76772 0 397700 -596.76774 -596.76774 -0.37220375 -0.064152025 -1.2690998 0.21664055 -596.76774 0 397800 -596.76774 -596.76774 0.29555742 0.36899705 0.16181963 0.35585558 -596.76774 0 397900 -596.76774 -596.76774 -0.0019200253 0.011050987 -0.0059987291 -0.010812334 -596.76774 0 398000 -596.76774 -596.76774 -2.9448576e-05 -0.00093560803 0.00010224256 0.00074501975 -596.76774 0 398100 -596.76774 -596.76774 -0.00040612346 -0.00028820623 -0.00069969952 -0.00023046464 -596.76774 0 398200 -596.76774 -596.76774 -6.6515889e-07 2.6769781e-05 1.2330564e-05 -4.1095821e-05 -596.76774 0 398209 -596.76774 -596.76774 -7.9452786e-07 7.6267594e-07 -3.3085374e-05 2.9939114e-05 -596.76774 0 Loop time of 1.76443 on 1 procs for 737 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.766274975 -596.767738964 -596.767738964 Force two-norm initial, final = 1.19689 7.60853e-08 Force max component initial, final = 1.14755 5.6185e-08 Final line search alpha, max atom move = 1 5.6185e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.34 | 1.34 | 1.34 | 0.0 | 75.95 Neigh | 0.15974 | 0.15974 | 0.15974 | 0.0 | 9.05 Comm | 0.045111 | 0.045111 | 0.045111 | 0.0 | 2.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.04 Other | | 0.2186 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398209 -596.88207 -596.88207 -352.19796 147.57148 -125.07893 -1079.0864 -596.88207 0 398300 -596.88603 -596.88603 39.890756 -89.151318 35.289033 173.53455 -596.88603 0 398400 -596.8861 -596.8861 6.0058681 0.63332852 5.0281885 12.356087 -596.8861 0 398500 -596.8861 -596.8861 0.029964089 0.061939185 0.19914755 -0.17119446 -596.8861 0 398600 -596.8861 -596.8861 0.013024759 0.017358119 0.0077599821 0.013956175 -596.8861 0 398700 -596.8861 -596.8861 0.0076930478 0.012957181 0.012273707 -0.0021517448 -596.8861 0 398800 -596.8861 -596.8861 0.0011325255 0.0023124875 0.0024953045 -0.0014102155 -596.8861 0 398900 -596.8861 -596.8861 6.5798519e-05 0.00017207068 0.0005585218 -0.00053319692 -596.8861 0 399000 -596.8861 -596.8861 9.0139268e-08 1.3700088e-08 1.5440945e-07 1.0230826e-07 -596.8861 0 399037 -596.8861 -596.8861 -1.4774433e-09 3.0737259e-09 -1.7291497e-08 9.7854411e-09 -596.8861 0 Loop time of 2.10229 on 1 procs for 828 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.882067586 -596.886102497 -596.886102497 Force two-norm initial, final = 1.91375 4.66973e-11 Force max component initial, final = 1.83247 2.93594e-11 Final line search alpha, max atom move = 1 2.93594e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5226 | 1.5226 | 1.5226 | 0.0 | 72.43 Neigh | 0.28932 | 0.28932 | 0.28932 | 0.0 | 13.76 Comm | 0.078858 | 0.078858 | 0.078858 | 0.0 | 3.75 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.2103 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51966 ave 51966 max 51966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51966 Ave neighs/atom = 447.983 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399037 -597.04429 -597.04429 -495.46499 181.0604 -178.65434 -1488.801 -597.04429 0 399100 -597.05184 -597.05184 -76.775968 -121.15674 -90.79903 -18.372134 -597.05184 0 399200 -597.0521 -597.0521 11.098741 -14.813801 -5.068375 53.178398 -597.0521 0 399300 -597.05212 -597.05212 -0.069237116 0.07929363 0.51932945 -0.80633443 -597.05212 0 399400 -597.05212 -597.05212 0.070033514 0.35887634 -0.34911508 0.20033928 -597.05212 0 399500 -597.05212 -597.05212 -0.0056195349 -0.040140896 0.030300826 -0.0070185349 -597.05212 0 399534 -597.05212 -597.05212 -0.082412613 -0.056186945 -0.1236088 -0.067442091 -597.05212 0 Loop time of 1.90674 on 1 procs for 497 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.044290698 -597.052119025 -597.052119025 Force two-norm initial, final = 2.63681 0.000260179 Force max component initial, final = 2.52781 0.000209829 Final line search alpha, max atom move = 1 0.000209829 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 68.44 Neigh | 0.37865 | 0.37865 | 0.37865 | 0.0 | 19.86 Comm | 0.075594 | 0.075594 | 0.075594 | 0.0 | 3.96 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.03 Other | | 0.1467 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 208 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399534 -597.25216 -597.25216 -609.34349 232.54579 -215.5536 -1845.0226 -597.25216 0 399600 -597.26413 -597.26413 -26.194486 52.561883 -165.80326 34.657924 -597.26413 0 399700 -597.26457 -597.26457 -9.3155187 -7.2753588 -20.307478 -0.36371912 -597.26457 0 399800 -597.26458 -597.26458 0.49564252 -0.75014762 0.68533065 1.5517445 -597.26458 0 399900 -597.26458 -597.26458 -0.52856622 -1.290224 0.29968527 -0.59515996 -597.26458 0 400000 -597.26458 -597.26458 0.27591414 -0.2468126 0.2192378 0.85531721 -597.26458 0 400100 -597.26458 -597.26458 0.030616849 0.15356976 0.00685524 -0.068574457 -597.26458 0 400200 -597.26458 -597.26458 0.20721387 -0.28266508 0.43384941 0.47045727 -597.26458 0 400300 -597.26458 -597.26458 -0.0072777201 0.0021441937 0.038554911 -0.062532265 -597.26458 0 400400 -597.26458 -597.26458 -0.004582195 -0.0071022789 -0.0048846385 -0.0017596676 -597.26458 0 400500 -597.26458 -597.26458 0.0016076604 0.0017853909 0.0020526 0.00098499032 -597.26458 0 400600 -597.26458 -597.26458 0.00023350022 0.00056255721 -8.6202972e-05 0.00022414642 -597.26458 0 400700 -597.26458 -597.26458 1.6475523e-07 2.0031966e-07 1.240416e-07 1.6990444e-07 -597.26458 0 400726 -597.26458 -597.26458 3.2295957e-08 5.2825123e-08 3.4193164e-09 4.0643433e-08 -597.26458 0 Loop time of 2.87398 on 1 procs for 1192 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.252159251 -597.264580772 -597.264580772 Force two-norm initial, final = 3.27 1.19294e-10 Force max component initial, final = 3.13189 8.96392e-11 Final line search alpha, max atom move = 1 8.96392e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3349 | 2.3349 | 2.3349 | 0.0 | 81.24 Neigh | 0.16013 | 0.16013 | 0.16013 | 0.0 | 5.57 Comm | 0.13977 | 0.13977 | 0.13977 | 0.0 | 4.86 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.05 Other | | 0.2376 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 Neighbor list builds = 147 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400726 -597.50198 -597.50198 -709.09646 286.14545 -252.42155 -2161.0133 -597.50198 0 400800 -597.5189 -597.5189 -7.9957651 37.313008 -70.607943 9.307639 -597.5189 0 400900 -597.51936 -597.51936 21.367721 40.022279 -0.53930082 24.620186 -597.51936 0 401000 -597.51936 -597.51936 -0.75403074 -1.3518563 -1.6016106 0.6913747 -597.51936 0 401100 -597.51936 -597.51936 -0.039959482 -0.053650143 0.019862561 -0.086090863 -597.51936 0 401200 -597.51936 -597.51936 -0.00067028116 -0.0012881685 -0.00048137067 -0.00024130432 -597.51936 0 401300 -597.51936 -597.51936 -0.006649174 -0.0078904966 -0.004563369 -0.0074936566 -597.51936 0 401400 -597.51936 -597.51936 -7.0392211e-05 6.9858551e-05 -0.00015550778 -0.0001255274 -597.51936 0 401491 -597.51936 -597.51936 2.6103889e-07 1.4712065e-06 -1.171222e-06 4.8313211e-07 -597.51936 0 Loop time of 2.84536 on 1 procs for 765 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.501976021 -597.519363676 -597.519363676 Force two-norm initial, final = 3.8332 3.41126e-09 Force max component initial, final = 3.66722 2.4956e-09 Final line search alpha, max atom move = 1 2.4956e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0093 | 2.0093 | 2.0093 | 0.0 | 70.62 Neigh | 0.43366 | 0.43366 | 0.43366 | 0.0 | 15.24 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 5.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2538 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 208 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401491 -597.78552 -597.78552 -808.52241 303.61076 -315.48906 -2413.6889 -597.78552 0 401500 -597.80206 -597.80206 361.24667 28.723784 1862.3426 -807.32636 -597.80206 0 401600 -597.80738 -597.80738 -69.718002 -22.311399 -130.98068 -55.86193 -597.80738 0 401700 -597.80741 -597.80741 0.95418676 -2.5966158 3.0302312 2.4289448 -597.80741 0 401800 -597.80741 -597.80741 -3.9226417 -8.1162962 -3.4397656 -0.21186334 -597.80741 0 401900 -597.80741 -597.80741 -0.16873228 -0.038150668 -0.12051159 -0.34753458 -597.80741 0 402000 -597.80741 -597.80741 -0.039224449 -0.041176951 -0.036188143 -0.040308254 -597.80741 0 402100 -597.80741 -597.80741 -0.11004986 -0.134695 -0.26721998 0.071765387 -597.80741 0 402200 -597.80741 -597.80741 -0.051884324 -0.11411494 -0.076822646 0.035284618 -597.80741 0 402300 -597.80741 -597.80741 -0.0055544923 -0.0039690747 -0.0073628576 -0.0053315445 -597.80741 0 402400 -597.80741 -597.80741 -0.0011457681 -0.0012548897 -0.00059291959 -0.001589495 -597.80741 0 402500 -597.80741 -597.80741 -1.5761819e-06 7.0911722e-07 -1.3337577e-07 -5.3042871e-06 -597.80741 0 402579 -597.80741 -597.80741 1.0334775e-05 3.818678e-06 1.3104952e-06 2.5875151e-05 -597.80741 0 Loop time of 2.75654 on 1 procs for 1088 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.785517664 -597.807413218 -597.807413218 Force two-norm initial, final = 4.28336 4.44815e-08 Force max component initial, final = 4.09464 4.38971e-08 Final line search alpha, max atom move = 1 4.38971e-08 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1661 | 2.1661 | 2.1661 | 0.0 | 78.58 Neigh | 0.29839 | 0.29839 | 0.29839 | 0.0 | 10.82 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 3.78 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.04 Other | | 0.1863 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402579 -598.08751 -598.08751 -843.32732 319.07352 -354.75259 -2494.3029 -598.08751 0 402600 -598.10836 -598.10836 -2.5261595 245.05884 -834.1722 581.53488 -598.10836 0 402700 -598.11121 -598.11121 -105.83333 -120.05961 -183.4717 -13.968682 -598.11121 0 402800 -598.1113 -598.1113 -3.1444418 1.109422 -3.6348898 -6.9078576 -598.1113 0 402900 -598.11131 -598.11131 -0.34038885 2.6614537 -3.2496314 -0.43298886 -598.11131 0 403000 -598.11131 -598.11131 0.18205778 -0.26469643 0.089840794 0.72102899 -598.11131 0 403100 -598.11131 -598.11131 -0.030167149 -0.059485969 -0.067403617 0.036388138 -598.11131 0 403200 -598.11131 -598.11131 -0.047350656 0.067243126 0.0010149505 -0.21031005 -598.11131 0 403300 -598.11131 -598.11131 -0.055827215 -0.031602647 -0.10362787 -0.032251133 -598.11131 0 403400 -598.11131 -598.11131 -0.00081948309 -0.0006581391 -0.00055742009 -0.0012428901 -598.11131 0 403500 -598.11131 -598.11131 -3.6412016e-06 -3.1793929e-05 -2.6642098e-05 4.7512422e-05 -598.11131 0 403600 -598.11131 -598.11131 -5.2557944e-08 -7.8245914e-08 -1.4078323e-07 6.1355316e-08 -598.11131 0 403625 -598.11131 -598.11131 5.1965482e-08 1.4666128e-08 1.6405083e-08 1.2482523e-07 -598.11131 0 Loop time of 2.22618 on 1 procs for 1046 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.087512103 -598.111307802 -598.111307802 Force two-norm initial, final = 4.43498 2.31156e-10 Force max component initial, final = 4.22981 2.11689e-10 Final line search alpha, max atom move = 1 2.11689e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7643 | 1.7643 | 1.7643 | 0.0 | 79.25 Neigh | 0.22138 | 0.22138 | 0.22138 | 0.0 | 9.94 Comm | 0.075674 | 0.075674 | 0.075674 | 0.0 | 3.40 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.05 Other | | 0.1634 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403625 -598.37896 -598.37896 -788.23457 334.31754 -364.61098 -2334.4103 -598.37896 0 403700 -598.39951 -598.39951 -19.314481 -25.711738 -26.202827 -6.0288787 -598.39951 0 403800 -598.4002 -598.4002 6.8694301 4.2724509 -14.157881 30.493721 -598.4002 0 403900 -598.40021 -598.40021 -1.6794551 -3.248708 1.763806 -3.5534632 -598.40021 0 404000 -598.40021 -598.40021 0.29272648 2.3091799 -0.43009842 -1.000902 -598.40021 0 404100 -598.40021 -598.40021 -0.16063153 -0.42465277 0.012150863 -0.069392684 -598.40021 0 404200 -598.40021 -598.40021 0.0013190496 -0.0012350767 0.0053077934 -0.00011556804 -598.40021 0 404292 -598.40021 -598.40021 0.00078855342 0.00055417202 0.0011439407 0.00066754753 -598.40021 0 Loop time of 1.73715 on 1 procs for 667 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.378963571 -598.400211431 -598.400211431 Force two-norm initial, final = 4.16849 2.44774e-06 Force max component initial, final = 3.95716 1.93865e-06 Final line search alpha, max atom move = 1 1.93865e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 67.70 Neigh | 0.37462 | 0.37462 | 0.37462 | 0.0 | 21.56 Comm | 0.069386 | 0.069386 | 0.069386 | 0.0 | 3.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.04 Other | | 0.1163 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404292 -598.61605 -598.61605 -647.66778 309.20075 -362.66688 -1889.5372 -598.61605 0 404300 -598.62523 -598.62523 83.249477 106.69449 109.36568 33.688265 -598.62523 0 404400 -598.62962 -598.62962 12.174343 -11.62448 41.636147 6.5113632 -598.62962 0 404500 -598.62967 -598.62967 -10.392726 -11.263867 -6.9016604 -13.012651 -598.62967 0 404600 -598.62967 -598.62967 -0.73818696 1.2660434 -0.83739046 -2.6432138 -598.62967 0 404700 -598.62967 -598.62967 0.034068224 0.10556769 0.037267226 -0.04063024 -598.62967 0 404800 -598.62967 -598.62967 0.098358881 0.13235008 0.098868795 0.063857769 -598.62967 0 404900 -598.62967 -598.62967 0.019863305 0.022184134 0.01429487 0.023110912 -598.62967 0 405000 -598.62967 -598.62967 0.001249286 -0.00059990969 -0.0013294026 0.0056771703 -598.62967 0 405100 -598.62967 -598.62967 -0.00023823055 -0.00017319131 -0.00017114774 -0.00037035261 -598.62967 0 405200 -598.62967 -598.62967 1.0776513e-07 5.160078e-07 1.4533554e-06 -1.6460678e-06 -598.62967 0 405295 -598.62967 -598.62967 2.7142955e-08 1.3072329e-08 4.9096593e-08 1.9259942e-08 -598.62967 0 Loop time of 1.74028 on 1 procs for 1003 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.616051594 -598.629671577 -598.629671577 Force two-norm initial, final = 3.40032 1.46827e-10 Force max component initial, final = 3.20193 8.31825e-11 Final line search alpha, max atom move = 1 8.31825e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 77.27 Neigh | 0.19099 | 0.19099 | 0.19099 | 0.0 | 10.97 Comm | 0.059433 | 0.059433 | 0.059433 | 0.0 | 3.42 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1439 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405295 -598.74377 -598.74377 -332.19817 287.64426 -304.46771 -979.77105 -598.74377 0 405300 -598.74617 -598.74617 125.02779 678.04515 -42.10256 -260.85921 -598.74617 0 405400 -598.74745 -598.74745 -2.5173971 -4.3987611 -0.96949076 -2.1839393 -598.74745 0 405500 -598.74749 -598.74749 -0.4971961 -0.52581604 -0.66243352 -0.30333873 -598.74749 0 405600 -598.74749 -598.74749 0.065942956 0.28494679 0.032480552 -0.11959847 -598.74749 0 405700 -598.74749 -598.74749 -0.022046075 -0.020638386 0.13179229 -0.17729212 -598.74749 0 405711 -598.74749 -598.74749 0.024397523 -0.001489623 0.032095049 0.042587144 -598.74749 0 Loop time of 0.844552 on 1 procs for 416 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.743767352 -598.747488428 -598.747488428 Force two-norm initial, final = 1.85584 0.000112325 Force max component initial, final = 1.65983 7.21498e-05 Final line search alpha, max atom move = 1 7.21498e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55961 | 0.55961 | 0.55961 | 0.0 | 66.26 Neigh | 0.15374 | 0.15374 | 0.15374 | 0.0 | 18.20 Comm | 0.049783 | 0.049783 | 0.049783 | 0.0 | 5.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.05 Other | | 0.08089 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405711 -598.71519 -598.71519 107.10659 242.9367 -188.80508 267.18815 -598.71519 0 405800 -598.71544 -598.71544 1.1294104 -6.3907467 -8.4967408 18.275719 -598.71544 0 405900 -598.71545 -598.71545 0.13060595 0.12745883 0.0099146476 0.25444438 -598.71545 0 406000 -598.71545 -598.71545 0.0017786308 0.0012336367 -0.0051471881 0.0092494437 -598.71545 0 406100 -598.71545 -598.71545 -3.8008355e-06 5.3837597e-06 5.108011e-06 -2.1894277e-05 -598.71545 0 406108 -598.71545 -598.71545 -4.3089871e-06 -0.00018642505 0.00018307553 -9.5774402e-06 -598.71545 0 Loop time of 0.731468 on 1 procs for 397 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.715187673 -598.715448031 -598.715448031 Force two-norm initial, final = 0.699396 4.87071e-07 Force max component initial, final = 0.452583 3.15778e-07 Final line search alpha, max atom move = 1 3.15778e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56158 | 0.56158 | 0.56158 | 0.0 | 76.77 Neigh | 0.086655 | 0.086655 | 0.086655 | 0.0 | 11.85 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 3.42 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.05765 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406108 -598.52283 -598.52283 560.81656 142.2239 -66.505452 1606.7312 -598.52283 0 406200 -598.53158 -598.53158 6.704468 21.873517 -35.725477 33.965364 -598.53158 0 406300 -598.53173 -598.53173 -0.76929717 -1.8590889 0.61605268 -1.0648553 -598.53173 0 406400 -598.53174 -598.53174 -0.012824702 -1.0151001 0.22134215 0.75528385 -598.53174 0 406500 -598.53174 -598.53174 0.02702046 -0.057261471 -0.12584526 0.26416811 -598.53174 0 406600 -598.53174 -598.53174 -0.12314389 0.025066824 0.090485029 -0.48498352 -598.53174 0 406700 -598.53174 -598.53174 0.0021558978 0.0062431627 0.019925952 -0.019701422 -598.53174 0 406800 -598.53174 -598.53174 0.0013200538 0.0088383767 0.028914331 -0.033792546 -598.53174 0 406900 -598.53174 -598.53174 0.002286391 0.0042092844 0.0016961574 0.00095373128 -598.53174 0 407000 -598.53174 -598.53174 -1.3932909e-08 5.9638537e-07 -7.8878386e-07 1.5059977e-07 -598.53174 0 407100 -598.53174 -598.53174 -4.0657192e-07 -8.7883395e-07 1.3036734e-07 -4.7124914e-07 -598.53174 0 407187 -598.53174 -598.53174 -1.1904071e-09 1.9225503e-10 2.5433452e-09 -6.3068215e-09 -598.53174 0 Loop time of 2.5822 on 1 procs for 1079 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.522826896 -598.531735536 -598.531735536 Force two-norm initial, final = 2.82466 2.41913e-11 Force max component initial, final = 2.72171 1.06829e-11 Final line search alpha, max atom move = 1 1.06829e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 79.47 Neigh | 0.15938 | 0.15938 | 0.15938 | 0.0 | 6.17 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 4.25 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.05 Other | | 0.2595 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407187 -598.20868 -598.20868 940.45737 35.144775 53.660436 2732.5669 -598.20868 0 407200 -598.22873 -598.22873 -378.73542 91.920176 -1068.8206 -159.30588 -598.22873 0 407300 -598.23308 -598.23308 -6.5800997 -5.949731 -8.8350332 -4.9555349 -598.23308 0 407400 -598.23336 -598.23336 -0.81686515 -0.12921496 -3.4220847 1.1007042 -598.23336 0 407500 -598.23336 -598.23336 0.017417313 0.3696411 -0.20439674 -0.11299242 -598.23336 0 407600 -598.23336 -598.23336 0.029052876 0.12221802 0.030618693 -0.065678087 -598.23336 0 407700 -598.23336 -598.23336 0.0023031503 6.2579896e-05 -0.00079955818 0.0076464291 -598.23336 0 407800 -598.23336 -598.23336 0.00094785043 0.003390011 0.00091358957 -0.0014600493 -598.23336 0 407900 -598.23336 -598.23336 0.00052794441 0.00089935945 0.000145303 0.00053917076 -598.23336 0 408000 -598.23336 -598.23336 3.7604158e-07 -1.2962897e-05 3.3915239e-05 -1.9824218e-05 -598.23336 0 408085 -598.23336 -598.23336 -9.1996661e-10 -5.3731614e-08 9.8497041e-08 -4.7525326e-08 -598.23336 0 Loop time of 2.48504 on 1 procs for 898 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.208678608 -598.233359864 -598.233359864 Force two-norm initial, final = 4.78374 2.27396e-10 Force max component initial, final = 4.62978 1.66938e-10 Final line search alpha, max atom move = 1 1.66938e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8722 | 1.8722 | 1.8722 | 0.0 | 75.34 Neigh | 0.30313 | 0.30313 | 0.30313 | 0.0 | 12.20 Comm | 0.080187 | 0.080187 | 0.080187 | 0.0 | 3.23 Output | 0.01637 | 0.01637 | 0.01637 | 0.0 | 0.66 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.04 Other | | 0.2121 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 206 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408085 -597.83686 -597.83686 1148.2342 -102.3199 126.82716 3420.1953 -597.83686 0 408100 -597.86791 -597.86791 -1037.1828 -476.57068 -827.67778 -1807.2998 -597.86791 0 408200 -597.87328 -597.87328 -30.815208 -70.767298 -84.471731 62.793404 -597.87328 0 408300 -597.87376 -597.87376 -5.6067781 -5.468063 -8.0097554 -3.3425159 -597.87376 0 408400 -597.87377 -597.87377 -0.20204676 0.12646545 -0.49934275 -0.23326297 -597.87377 0 408500 -597.87377 -597.87377 -0.19191554 -0.25546796 -0.18627908 -0.13399958 -597.87377 0 408600 -597.87377 -597.87377 -0.0010301595 -0.011752934 -0.0032150836 0.011877539 -597.87377 0 408700 -597.87377 -597.87377 -1.1072844e-06 6.2282789e-05 -1.0190861e-06 -6.4585556e-05 -597.87377 0 408800 -597.87377 -597.87377 5.6218847e-07 6.6019045e-07 5.3865517e-07 4.8771979e-07 -597.87377 0 408864 -597.87377 -597.87377 5.9483803e-09 -5.1395014e-08 -1.1201991e-07 1.8126006e-07 -597.87377 0 Loop time of 2.08396 on 1 procs for 779 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.83685852 -597.873769516 -597.873769516 Force two-norm initial, final = 5.99099 3.75791e-10 Force max component initial, final = 5.7969 3.07194e-10 Final line search alpha, max atom move = 1 3.07194e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 72.16 Neigh | 0.27782 | 0.27782 | 0.27782 | 0.0 | 13.33 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 5.49 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.04 Other | | 0.1868 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408864 -597.45793 -597.45793 1239.8698 -148.62369 168.06427 3700.1688 -597.45793 0 408900 -597.4964 -597.4964 125.50222 27.797658 220.96361 127.7454 -597.4964 0 409000 -597.49939 -597.49939 134.31898 296.39826 25.256085 81.302587 -597.49939 0 409100 -597.49947 -597.49947 -2.599112 -3.3833987 4.7636029 -9.1775401 -597.49947 0 409200 -597.49948 -597.49948 -0.43875899 -0.62433828 1.1883836 -1.8803223 -597.49948 0 409300 -597.49948 -597.49948 -0.0073750276 0.043205235 -0.0091423943 -0.056187924 -597.49948 0 409400 -597.49948 -597.49948 -0.089559187 -0.23871613 0.044739402 -0.074700836 -597.49948 0 409500 -597.49948 -597.49948 -0.00046212811 -0.021630837 -0.025727937 0.04597239 -597.49948 0 409600 -597.49948 -597.49948 0.00084484739 -0.0038363604 0.0064360336 -6.513102e-05 -597.49948 0 409700 -597.49948 -597.49948 -3.0408311e-06 2.1022896e-07 -4.5669093e-06 -4.765813e-06 -597.49948 0 409765 -597.49948 -597.49948 3.7600078e-09 -2.3169961e-08 3.1610526e-08 2.8394584e-09 -597.49948 0 Loop time of 2.62881 on 1 procs for 901 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.457929076 -597.499481191 -597.499481191 Force two-norm initial, final = 6.48079 4.32415e-10 Force max component initial, final = 6.27415 1.08028e-10 Final line search alpha, max atom move = 1 1.08028e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 72.03 Neigh | 0.35796 | 0.35796 | 0.35796 | 0.0 | 13.62 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 4.65 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.04 Other | | 0.2538 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 256 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409765 -597.10295 -597.10295 1184.4774 -218.62943 174.23091 3597.8308 -597.10295 0 409800 -597.13964 -597.13964 74.482362 -14.657946 178.01282 60.092212 -597.13964 0 409900 -597.14174 -597.14174 -4.5116697 0.25612827 -26.30013 12.508992 -597.14174 0 410000 -597.14183 -597.14183 -3.8872022 -6.425508 -1.0696975 -4.1664012 -597.14183 0 410100 -597.14183 -597.14183 -2.7845701 -9.2043849 2.7721751 -1.9215006 -597.14183 0 410200 -597.14183 -597.14183 -0.46147473 -2.0052842 -1.5360579 2.1569179 -597.14183 0 410300 -597.14183 -597.14183 -0.58404291 -0.44451627 -0.95937673 -0.34823572 -597.14183 0 410328 -597.14183 -597.14183 0.037970981 0.0085277094 -0.050987292 0.15637253 -597.14183 0 Loop time of 1.68398 on 1 procs for 563 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.102950425 -597.141834682 -597.141834682 Force two-norm initial, final = 6.30783 0.000330589 Force max component initial, final = 6.10357 0.000265268 Final line search alpha, max atom move = 1 0.000265268 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 66.95 Neigh | 0.34665 | 0.34665 | 0.34665 | 0.0 | 20.58 Comm | 0.06062 | 0.06062 | 0.06062 | 0.0 | 3.60 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.04 Other | | 0.1484 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410328 -596.78701 -596.78701 1084.6617 -239.77905 159.38409 3334.3799 -596.78701 0 410400 -596.81842 -596.81842 -291.1155 -74.54274 -401.3942 -397.40955 -596.81842 0 410500 -596.81968 -596.81968 6.2588346 -1.4248658 15.098952 5.1024171 -596.81968 0 410600 -596.8197 -596.8197 -7.8635187 -9.1731972 -19.167528 4.7501696 -596.8197 0 410700 -596.8197 -596.8197 -2.5275598 -2.2049915 -0.54538694 -4.8323009 -596.8197 0 410800 -596.8197 -596.8197 -0.028852308 1.9159369 -0.87242504 -1.1300688 -596.8197 0 410900 -596.8197 -596.8197 -0.0090087009 0.065262883 -0.049894559 -0.042394426 -596.8197 0 411000 -596.8197 -596.8197 -0.00025998981 -0.0015458389 0.000944594 -0.0001787245 -596.8197 0 411100 -596.8197 -596.8197 -4.6586898e-06 -5.647299e-06 -4.4565584e-06 -3.8722119e-06 -596.8197 0 411150 -596.8197 -596.8197 3.1704063e-08 4.9483992e-09 -7.7924637e-09 9.7956254e-08 -596.8197 0 Loop time of 2.07448 on 1 procs for 822 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.787006368 -596.819703377 -596.819703377 Force two-norm initial, final = 5.84488 2.82437e-10 Force max component initial, final = 5.65934 1.66253e-10 Final line search alpha, max atom move = 1 1.66253e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.5775 | 1.5775 | 0.0 | 76.04 Neigh | 0.27939 | 0.27939 | 0.27939 | 0.0 | 13.47 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 3.34 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.1471 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411150 -596.51671 -596.51671 930.54419 -237.82937 154.82683 2874.6351 -596.51671 0 411200 -596.5405 -596.5405 -238.24595 -130.85909 -44.912389 -538.96637 -596.5405 0 411300 -596.54164 -596.54164 5.2513443 8.2728741 4.5807969 2.9003619 -596.54164 0 411400 -596.54166 -596.54166 1.2971227 1.0172012 1.968003 0.90616395 -596.54166 0 411500 -596.54166 -596.54166 0.10162002 -1.1603318 1.570055 -0.10486307 -596.54166 0 411600 -596.54166 -596.54166 0.34721831 0.067615026 0.5048745 0.4691654 -596.54166 0 411700 -596.54166 -596.54166 0.039079318 -0.11136412 0.093906128 0.13469595 -596.54166 0 411800 -596.54166 -596.54166 0.00026232074 0.013468625 -0.075509818 0.062828156 -596.54166 0 411833 -596.54166 -596.54166 0.041260249 0.023757023 0.052615108 0.047408617 -596.54166 0 Loop time of 1.94077 on 1 procs for 683 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.516705765 -596.541663456 -596.541663456 Force two-norm initial, final = 5.04688 0.000134631 Force max component initial, final = 4.88124 8.93747e-05 Final line search alpha, max atom move = 1 8.93747e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 70.78 Neigh | 0.27994 | 0.27994 | 0.27994 | 0.0 | 14.42 Comm | 0.098871 | 0.098871 | 0.098871 | 0.0 | 5.09 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.04 Other | | 0.1874 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411833 -596.2934 -596.2934 774.54756 -222.04622 135.86941 2409.8195 -596.2934 0 411900 -596.31044 -596.31044 -41.838406 -47.240649 -36.440798 -41.833771 -596.31044 0 412000 -596.31092 -596.31092 11.369919 20.97459 -8.2220731 21.357241 -596.31092 0 412100 -596.31093 -596.31093 -0.53320296 -0.67521046 -1.6075388 0.68314039 -596.31093 0 412200 -596.31093 -596.31093 0.091853593 0.067602643 0.036218469 0.17173967 -596.31093 0 412300 -596.31093 -596.31093 -0.056990781 -0.068190541 -0.13600086 0.033219052 -596.31093 0 412400 -596.31093 -596.31093 -0.0054447053 -0.0045772505 -0.006579739 -0.0051771264 -596.31093 0 412500 -596.31093 -596.31093 -7.4914584e-06 -4.4682361e-06 6.5073967e-05 -8.3080106e-05 -596.31093 0 412527 -596.31093 -596.31093 -3.7846422e-08 7.2549108e-07 6.8517329e-07 -1.5242036e-06 -596.31093 0 Loop time of 2.02041 on 1 procs for 694 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.293404594 -596.310927264 -596.310927264 Force two-norm initial, final = 4.23348 7.9605e-09 Force max component initial, final = 4.09363 2.58919e-09 Final line search alpha, max atom move = 1 2.58919e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5336 | 1.5336 | 1.5336 | 0.0 | 75.90 Neigh | 0.20943 | 0.20943 | 0.20943 | 0.0 | 10.37 Comm | 0.080795 | 0.080795 | 0.080795 | 0.0 | 4.00 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.04 Other | | 0.1957 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 194 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412527 -596.11623 -596.11623 613.87742 -177.97486 98.801159 1920.806 -596.11623 0 412600 -596.12717 -596.12717 71.400675 142.8551 24.382879 46.964045 -596.12717 0 412700 -596.12746 -596.12746 6.5810408 8.0048775 5.4352006 6.3030444 -596.12746 0 412800 -596.12747 -596.12747 -2.7920055 -11.251607 -2.7000841 5.5756748 -596.12747 0 412900 -596.12747 -596.12747 0.081336565 -0.12387909 0.011927804 0.35596098 -596.12747 0 413000 -596.12747 -596.12747 0.020276431 0.040650359 0.054455209 -0.034276277 -596.12747 0 413092 -596.12747 -596.12747 0.047933139 0.0080475496 0.15073989 -0.014988027 -596.12747 0 Loop time of 1.571 on 1 procs for 565 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.116232096 -596.127472765 -596.127472765 Force two-norm initial, final = 3.37319 0.000369525 Force max component initial, final = 3.26406 0.00025622 Final line search alpha, max atom move = 1 0.00025622 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 71.28 Neigh | 0.19431 | 0.19431 | 0.19431 | 0.0 | 12.37 Comm | 0.07319 | 0.07319 | 0.07319 | 0.0 | 4.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.016305 | 0.016305 | 0.016305 | 0.0 | 1.04 Other | | 0.1672 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413092 -595.98442 -595.98442 444.28928 -160.03715 67.495042 1425.41 -595.98442 0 413100 -595.98853 -595.98853 -87.036957 70.891828 -480.35606 148.35336 -595.98853 0 413200 -595.99067 -595.99067 6.8662739 10.582095 11.637576 -1.6208489 -595.99067 0 413300 -595.99071 -595.99071 -0.8685502 -0.46017324 0.26597562 -2.411453 -595.99071 0 413400 -595.99071 -595.99071 -0.03642329 -0.39142806 -0.22165923 0.50381741 -595.99071 0 413500 -595.99071 -595.99071 0.55762444 -1.8080033 2.7665268 0.71434983 -595.99071 0 413600 -595.99071 -595.99071 0.0004325643 -0.054278945 -0.039021744 0.094598382 -595.99071 0 413700 -595.99071 -595.99071 -5.4105545e-05 -0.00032652631 -0.00038765722 0.00055186689 -595.99071 0 413800 -595.99071 -595.99071 -2.0398619e-07 4.7619098e-06 -1.8862393e-06 -3.4876291e-06 -595.99071 0 413879 -595.99071 -595.99071 -1.2064655e-07 9.5141284e-08 -1.3520193e-07 -3.2187899e-07 -595.99071 0 Loop time of 2.51637 on 1 procs for 787 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.984422165 -595.990709001 -595.990709001 Force two-norm initial, final = 2.50748 6.71848e-10 Force max component initial, final = 2.42291 5.47127e-10 Final line search alpha, max atom move = 1 5.47127e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8245 | 1.8245 | 1.8245 | 0.0 | 72.50 Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 15.34 Comm | 0.14459 | 0.14459 | 0.14459 | 0.0 | 5.75 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.03 Other | | 0.1603 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 180 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413879 -595.89684 -595.89684 296.40491 -106.33904 47.866486 947.6873 -595.89684 0 413900 -595.89928 -595.89928 -97.880826 79.871125 -142.10943 -231.40417 -595.89928 0 414000 -595.89964 -595.89964 15.210482 33.389137 -19.436383 31.678692 -595.89964 0 414100 -595.89965 -595.89965 0.3898908 -1.3607882 0.84219633 1.6882643 -595.89965 0 414200 -595.89965 -595.89965 1.2908867 0.09848018 1.0884421 2.6857379 -595.89965 0 414300 -595.89965 -595.89965 -0.36090024 -0.41439864 -0.43378265 -0.23451944 -595.89965 0 414400 -595.89965 -595.89965 0.0035894401 0.011937698 -0.0091420447 0.0079726671 -595.89965 0 414500 -595.89965 -595.89965 0.0090256115 0.033591559 -0.023231348 0.016716623 -595.89965 0 414600 -595.89965 -595.89965 0.0035232403 0.0076781569 -0.0034722617 0.0063638256 -595.89965 0 414626 -595.89965 -595.89965 -5.9970845e-05 -0.0016044615 -0.00052385232 0.0019484013 -595.89965 0 Loop time of 1.47926 on 1 procs for 747 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.896841167 -595.899653979 -595.899653979 Force two-norm initial, final = 1.66706 5.18813e-06 Force max component initial, final = 1.61121 3.31258e-06 Final line search alpha, max atom move = 1 3.31258e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 78.02 Neigh | 0.16112 | 0.16112 | 0.16112 | 0.0 | 10.89 Comm | 0.045349 | 0.045349 | 0.045349 | 0.0 | 3.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.1177 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414626 -595.85271 -595.85271 164.90805 -30.422391 30.287223 494.85933 -595.85271 0 414700 -595.85344 -595.85344 35.105247 115.24502 -4.3240109 -5.6052668 -595.85344 0 414800 -595.85346 -595.85346 -3.5617356 -2.6507441 -3.9027221 -4.1317404 -595.85346 0 414900 -595.85346 -595.85346 0.17375466 0.076057124 0.061964264 0.3832426 -595.85346 0 415000 -595.85346 -595.85346 -0.099987759 -0.057431021 -0.28927186 0.046739601 -595.85346 0 415100 -595.85346 -595.85346 -0.0030922396 0.047311825 0.010578393 -0.067166937 -595.85346 0 415200 -595.85346 -595.85346 -0.0040944219 0.021684485 -0.061350947 0.027383196 -595.85346 0 415300 -595.85346 -595.85346 0.0039706147 0.00057866162 0.012647295 -0.0013141125 -595.85346 0 415400 -595.85346 -595.85346 4.0714697e-05 6.8494938e-05 7.2291479e-05 -1.8642326e-05 -595.85346 0 415500 -595.85346 -595.85346 -2.2611169e-06 -5.5106905e-06 -1.0184185e-08 -1.262476e-06 -595.85346 0 415562 -595.85346 -595.85346 1.3635402e-08 3.0120951e-08 1.3871947e-08 -3.0866918e-09 -595.85346 0 Loop time of 2.26203 on 1 procs for 936 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.852711984 -595.853461747 -595.853461747 Force two-norm initial, final = 0.866137 1.11843e-10 Force max component initial, final = 0.841457 5.12217e-11 Final line search alpha, max atom move = 1 5.12217e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8871 | 1.8871 | 1.8871 | 0.0 | 83.43 Neigh | 0.095668 | 0.095668 | 0.095668 | 0.0 | 4.23 Comm | 0.053694 | 0.053694 | 0.053694 | 0.0 | 2.37 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.04 Other | | 0.2244 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415562 -595.85156 -595.85156 -1.9471438 -12.666333 -1.5416424 8.3665438 -595.85156 0 415600 -595.85157 -595.85157 -0.042544234 0.23489622 0.17020204 -0.53273096 -595.85157 0 415700 -595.85157 -595.85157 0.017156983 0.02472616 -0.022278318 0.049023106 -595.85157 0 415800 -595.85157 -595.85157 0.011172114 -0.012528274 0.025411725 0.020632892 -595.85157 0 415900 -595.85157 -595.85157 0.0016271473 -0.0066938119 0.006185077 0.0053901768 -595.85157 0 415954 -595.85157 -595.85157 9.2745364e-05 -0.00010094963 0.00028453104 9.4654688e-05 -595.85157 0 Loop time of 1.22561 on 1 procs for 392 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.851564103 -595.851565109 -595.851565109 Force two-norm initial, final = 0.0271719 5.49103e-07 Force max component initial, final = 0.0215395 4.83854e-07 Final line search alpha, max atom move = 1 4.83854e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97908 | 0.97908 | 0.97908 | 0.0 | 79.89 Neigh | 0.019326 | 0.019326 | 0.019326 | 0.0 | 1.58 Comm | 0.049368 | 0.049368 | 0.049368 | 0.0 | 4.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.04 Other | | 0.1773 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415954 -595.89353 -595.89353 -122.43177 63.543927 -14.804584 -416.03467 -595.89353 0 416000 -595.89408 -595.89408 42.775587 79.974691 23.9938 24.35827 -595.89408 0 416100 -595.89411 -595.89411 -0.92912796 -5.4075385 1.7821053 0.83804929 -595.89411 0 416200 -595.89411 -595.89411 -0.36411913 -0.91444491 0.10641267 -0.28432513 -595.89411 0 416300 -595.89411 -595.89411 -0.35609922 0.075795852 -0.14649939 -0.99759413 -595.89411 0 416400 -595.89411 -595.89411 0.11279129 0.17894912 0.057140714 0.10228404 -595.89411 0 416500 -595.89411 -595.89411 0.09261988 0.17906191 0.097907268 0.00089045874 -595.89411 0 416600 -595.89411 -595.89411 0.027193887 0.023009666 0.02653178 0.032040214 -595.89411 0 416696 -595.89411 -595.89411 -0.029603536 -0.012882197 -0.030937767 -0.044990643 -595.89411 0 Loop time of 1.55353 on 1 procs for 742 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.893530594 -595.894110008 -595.894110008 Force two-norm initial, final = 0.735462 9.58509e-05 Force max component initial, final = 0.70748 7.65082e-05 Final line search alpha, max atom move = 1 7.65082e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 76.94 Neigh | 0.17755 | 0.17755 | 0.17755 | 0.0 | 11.43 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 2.95 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.1339 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416696 -595.97874 -595.97874 -268.00929 94.976137 -42.738899 -856.2651 -595.97874 0 416700 -595.97996 -595.97996 184.41979 399.04863 752.72593 -598.51519 -595.97996 0 416800 -595.9812 -595.9812 -10.81818 14.051091 -39.938865 -6.5667652 -595.9812 0 416900 -595.9812 -595.9812 0.6631073 0.70020298 0.54897039 0.74014854 -595.9812 0 417000 -595.9812 -595.9812 -0.65146496 -0.44206961 -1.1605304 -0.35179491 -595.9812 0 417100 -595.9812 -595.9812 0.0031003683 -0.0088887466 0.012022616 0.0061672355 -595.9812 0 417179 -595.9812 -595.9812 -0.0017139818 -0.0013398175 -0.0026621616 -0.0011399663 -595.9812 0 Loop time of 1.06241 on 1 procs for 483 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.978741035 -595.981203643 -595.981203643 Force two-norm initial, final = 1.50586 5.45663e-06 Force max component initial, final = 1.45601 4.52624e-06 Final line search alpha, max atom move = 1 4.52624e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81063 | 0.81063 | 0.81063 | 0.0 | 76.30 Neigh | 0.091098 | 0.091098 | 0.091098 | 0.0 | 8.57 Comm | 0.030282 | 0.030282 | 0.030282 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.05 Other | | 0.1298 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417179 -596.1081 -596.1081 -402.51709 130.54944 -60.543511 -1277.5572 -596.1081 0 417200 -596.11308 -596.11308 -55.498404 -88.002511 -71.756254 -6.7364455 -596.11308 0 417300 -596.11369 -596.11369 -0.069351307 -0.96368424 2.683338 -1.9277077 -596.11369 0 417400 -596.1137 -596.1137 1.7050396 0.66166146 2.4573985 1.9960588 -596.1137 0 417500 -596.1137 -596.1137 -0.21613452 -0.11193446 0.33420333 -0.87067242 -596.1137 0 417600 -596.1137 -596.1137 0.31860061 -0.068307791 1.1004348 -0.076325222 -596.1137 0 417700 -596.1137 -596.1137 0.28063406 0.06874082 0.62021995 0.15294141 -596.1137 0 417800 -596.1137 -596.1137 0.46509647 0.024063705 0.72154985 0.64967586 -596.1137 0 417900 -596.1137 -596.1137 0.0080741572 0.018722966 0.0097590333 -0.0042595274 -596.1137 0 418000 -596.1137 -596.1137 0.011705794 0.0059817211 0.027584274 0.0015513874 -596.1137 0 418100 -596.1137 -596.1137 0.00025277801 0.00012421371 0.00033878646 0.00029533387 -596.1137 0 418138 -596.1137 -596.1137 0.00048567905 0.00069417509 -0.00010930678 0.00087216884 -596.1137 0 Loop time of 2.07999 on 1 procs for 959 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.10809937 -596.113696464 -596.113696464 Force two-norm initial, final = 2.2447 1.91059e-06 Force max component initial, final = 2.17209 1.48286e-06 Final line search alpha, max atom move = 1 1.48286e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 80.41 Neigh | 0.13928 | 0.13928 | 0.13928 | 0.0 | 6.70 Comm | 0.057864 | 0.057864 | 0.057864 | 0.0 | 2.78 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.2091 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418138 -596.28273 -596.28273 -540.23276 151.3447 -85.443245 -1686.5997 -596.28273 0 418200 -596.29246 -596.29246 -10.687207 21.527965 -27.785838 -25.803749 -596.29246 0 418300 -596.29269 -596.29269 -2.9767375 -5.1539001 -0.047711215 -3.7286011 -596.29269 0 418400 -596.29269 -596.29269 0.20281107 1.1606893 0.74128355 -1.2935397 -596.29269 0 418500 -596.29269 -596.29269 -0.062102579 0.028239619 0.074699608 -0.28924696 -596.29269 0 418556 -596.29269 -596.29269 -0.13431848 -0.10395713 -0.18737447 -0.11162384 -596.29269 0 Loop time of 1.20479 on 1 procs for 418 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.282728087 -596.292691983 -596.292691983 Force two-norm initial, final = 2.96074 0.000421417 Force max component initial, final = 2.86695 0.000318428 Final line search alpha, max atom move = 1 0.000318428 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86562 | 0.86562 | 0.86562 | 0.0 | 71.85 Neigh | 0.19414 | 0.19414 | 0.19414 | 0.0 | 16.11 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 3.07 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.04 Other | | 0.1074 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418556 -596.50352 -596.50352 -674.29372 179.6297 -114.40369 -2088.1072 -596.50352 0 418600 -596.51819 -596.51819 22.327643 63.447101 -15.399087 18.934915 -596.51819 0 418700 -596.51899 -596.51899 6.1843934 -5.1864542 10.343482 13.396152 -596.51899 0 418800 -596.51901 -596.51901 -0.11371922 5.173072 0.026847876 -5.5410776 -596.51901 0 418900 -596.51901 -596.51901 0.001207458 0.018825633 0.036885972 -0.052089231 -596.51901 0 419000 -596.51901 -596.51901 -0.49919731 -0.93443005 -0.45906728 -0.1040946 -596.51901 0 419100 -596.51901 -596.51901 -0.010287001 -0.05123145 0.0091796503 0.011190797 -596.51901 0 419200 -596.51901 -596.51901 0.077504601 0.050224913 0.077837272 0.10445162 -596.51901 0 419300 -596.51901 -596.51901 -0.017949896 0.026973865 0.013841908 -0.09466546 -596.51901 0 419400 -596.51901 -596.51901 -0.00011800591 0.00014623941 -0.00037697781 -0.00012327934 -596.51901 0 419500 -596.51901 -596.51901 -1.2674978e-07 2.8008125e-07 1.0342715e-06 -1.6946021e-06 -596.51901 0 419524 -596.51901 -596.51901 -5.5317308e-08 1.0878053e-06 -1.0524084e-06 -2.0134886e-07 -596.51901 0 Loop time of 2.77672 on 1 procs for 968 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.503521433 -596.519012225 -596.519012225 Force two-norm initial, final = 3.6645 3.46094e-09 Force max component initial, final = 3.54847 1.84788e-09 Final line search alpha, max atom move = 1 1.84788e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9773 | 1.9773 | 1.9773 | 0.0 | 71.21 Neigh | 0.44237 | 0.44237 | 0.44237 | 0.0 | 15.93 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 3.62 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.05 Other | | 0.2548 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419524 -596.77076 -596.77076 -795.85563 185.48564 -132.82217 -2440.2304 -596.77076 0 419600 -596.79202 -596.79202 -42.426166 108.94917 -147.11858 -89.109091 -596.79202 0 419700 -596.7926 -596.7926 6.8174158 -3.8255995 25.177292 -0.89944527 -596.7926 0 419800 -596.79261 -596.79261 -1.7779728 -0.37487186 -3.6414592 -1.3175873 -596.79261 0 419900 -596.79261 -596.79261 1.6796115 -0.64566898 2.8547716 2.829732 -596.79261 0 420000 -596.79262 -596.79262 -0.61365833 -0.1362372 -1.1472603 -0.55747753 -596.79262 0 420100 -596.79262 -596.79262 -0.17442439 -0.18039405 -0.12541769 -0.21746144 -596.79262 0 420200 -596.79262 -596.79262 -0.13205003 -0.12134195 -0.1878882 -0.086919954 -596.79262 0 420300 -596.79262 -596.79262 0.0005284905 0.021668774 -0.030143928 0.010060626 -596.79262 0 420400 -596.79262 -596.79262 -0.0001164784 -0.00027670754 -1.3483255e-05 -5.9244409e-05 -596.79262 0 420500 -596.79262 -596.79262 -6.065691e-08 -6.8709634e-08 -1.0452442e-07 -8.7366723e-09 -596.79262 0 420597 -596.79262 -596.79262 -1.1360634e-08 3.2752596e-08 -2.8827721e-08 -3.8006779e-08 -596.79262 0 Loop time of 3.21638 on 1 procs for 1073 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.770762832 -596.792615044 -596.792615044 Force two-norm initial, final = 4.28058 9.89405e-11 Force max component initial, final = 4.14544 6.45664e-11 Final line search alpha, max atom move = 1 6.45664e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3722 | 2.3722 | 2.3722 | 0.0 | 73.75 Neigh | 0.34187 | 0.34187 | 0.34187 | 0.0 | 10.63 Comm | 0.15747 | 0.15747 | 0.15747 | 0.0 | 4.90 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.04 Other | | 0.3434 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 197 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420597 -597.08224 -597.08224 -901.61281 191.53595 -145.56825 -2750.8061 -597.08224 0 420600 -597.08502 -597.08502 312.06007 -1154.8915 -309.61048 2400.6822 -597.08502 0 420700 -597.11023 -597.11023 -36.824864 -6.4652653 -71.396688 -32.612639 -597.11023 0 420800 -597.11051 -597.11051 2.9822945 7.8042829 -2.6743515 3.816952 -597.11051 0 420900 -597.11052 -597.11052 -1.9015105 -5.3454647 -2.5736021 2.2145352 -597.11052 0 421000 -597.11052 -597.11052 0.87174771 1.858489 0.43732596 0.3194282 -597.11052 0 421100 -597.11052 -597.11052 0.083408546 -0.4317055 0.26182551 0.42010563 -597.11052 0 421200 -597.11052 -597.11052 -0.051484232 0.013902838 -0.00031122286 -0.16804431 -597.11052 0 421234 -597.11052 -597.11052 -0.030357545 -0.18959934 0.012001602 0.086525102 -597.11052 0 Loop time of 2.09738 on 1 procs for 637 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.082238713 -597.110518334 -597.110518334 Force two-norm initial, final = 4.8237 0.000400703 Force max component initial, final = 4.67116 0.00032179 Final line search alpha, max atom move = 1 0.00032179 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5509 | 1.5509 | 1.5509 | 0.0 | 73.95 Neigh | 0.29166 | 0.29166 | 0.29166 | 0.0 | 13.91 Comm | 0.066965 | 0.066965 | 0.066965 | 0.0 | 3.19 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.03 Other | | 0.187 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52039 ave 52039 max 52039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52039 Ave neighs/atom = 448.612 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421234 -597.43098 -597.43098 -979.35861 180.86531 -144.3096 -2974.6315 -597.43098 0 421300 -597.46379 -597.46379 8.0250353 -45.001257 70.008495 -0.93213193 -597.46379 0 421400 -597.46472 -597.46472 -0.2004106 4.8731101 -5.6118908 0.13754886 -597.46472 0 421500 -597.46474 -597.46474 -2.1345656 -0.095997942 -5.6828592 -0.62483951 -597.46474 0 421600 -597.46475 -597.46475 2.826665 1.8547211 4.7151378 1.9101361 -597.46475 0 421700 -597.46475 -597.46475 1.3776431 -0.027464764 0.71680122 3.4435929 -597.46475 0 421800 -597.46475 -597.46475 0.43371031 0.38959188 0.37003695 0.54150209 -597.46475 0 421900 -597.46475 -597.46475 0.74541426 0.048220685 0.82015265 1.3678695 -597.46475 0 422000 -597.46475 -597.46475 -0.082787188 -0.89936757 0.18099506 0.47001095 -597.46475 0 422100 -597.46475 -597.46475 -0.18440206 -0.86547626 0.61063563 -0.29836555 -597.46475 0 422200 -597.46475 -597.46475 0.020094508 -0.0037458276 0.08656097 -0.02253162 -597.46475 0 422300 -597.46475 -597.46475 0.00096446427 -0.016739913 0.030451772 -0.010818466 -597.46475 0 422400 -597.46475 -597.46475 -0.0022402679 -0.0024773301 -0.0015375835 -0.0027058902 -597.46475 0 422500 -597.46475 -597.46475 -5.3577698e-06 1.116044e-05 -2.1606667e-05 -5.627082e-06 -597.46475 0 422600 -597.46475 -597.46475 1.4957917e-06 -2.0622019e-06 -3.5999444e-06 1.0149521e-05 -597.46475 0 422700 -597.46475 -597.46475 1.4976312e-08 2.6841215e-09 1.8209501e-08 2.4035313e-08 -597.46475 0 422741 -597.46475 -597.46475 -2.8293854e-08 3.8541921e-08 -1.2265327e-08 -1.1115816e-07 -597.46475 0 Loop time of 3.42221 on 1 procs for 1507 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.430982744 -597.464748562 -597.464748562 Force two-norm initial, final = 5.21329 2.01156e-10 Force max component initial, final = 5.04897 1.88681e-10 Final line search alpha, max atom move = 1 1.88681e-10 Iterations, force evaluations = 1507 3014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7999 | 2.7999 | 2.7999 | 0.0 | 81.82 Neigh | 0.23043 | 0.23043 | 0.23043 | 0.0 | 6.73 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 4.24 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 0.05 Other | | 0.2449 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422741 -597.8018 -597.8018 -1006.1309 148.24426 -129.89242 -3036.7445 -597.8018 0 422800 -597.83633 -597.83633 -4.5070727 -28.807547 -13.46418 28.750509 -597.83633 0 422900 -597.83793 -597.83793 -6.5423455 -9.0720302 -4.4375475 -6.117459 -597.83793 0 423000 -597.838 -597.838 2.4575223 5.4950651 -0.33067395 2.2081758 -597.838 0 423100 -597.838 -597.838 -2.7695385 -0.33776605 -4.0926588 -3.8781906 -597.838 0 423200 -597.83801 -597.83801 -0.17895932 -0.18194024 -0.19379381 -0.16114392 -597.83801 0 423300 -597.83801 -597.83801 0.17050263 -0.55672654 0.89682104 0.17141339 -597.83801 0 423400 -597.83801 -597.83801 0.24714636 -0.32980482 0.89324781 0.17799608 -597.83801 0 423500 -597.83801 -597.83801 -0.035331019 0.0022265891 -0.094205455 -0.014014192 -597.83801 0 423600 -597.83801 -597.83801 -0.025918774 -0.004107483 -0.01963626 -0.054012579 -597.83801 0 423687 -597.83801 -597.83801 0.041807603 0.091994525 0.067530066 -0.034101781 -597.83801 0 Loop time of 2.64042 on 1 procs for 946 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.801802637 -597.838007022 -597.838007022 Force two-norm initial, final = 5.32085 0.000225729 Force max component initial, final = 5.15193 0.000155978 Final line search alpha, max atom move = 1 0.000155978 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7905 | 1.7905 | 1.7905 | 0.0 | 67.81 Neigh | 0.45152 | 0.45152 | 0.45152 | 0.0 | 17.10 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 5.81 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.04 Other | | 0.2437 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423687 -598.16682 -598.16682 -966.76752 80.552381 -89.400121 -2891.4548 -598.16682 0 423700 -598.19353 -598.19353 13.284875 191.74185 -268.22155 116.33432 -598.19353 0 423800 -598.1998 -598.1998 56.217201 8.8721122 101.55162 58.227868 -598.1998 0 423900 -598.20003 -598.20003 -0.24172081 3.3573326 -6.1481321 2.0656371 -598.20003 0 424000 -598.20004 -598.20004 -3.568918 -4.7224264 -3.4470772 -2.5372505 -598.20004 0 424100 -598.20004 -598.20004 -1.753348 -2.5431719 -1.3529616 -1.3639105 -598.20004 0 424200 -598.20004 -598.20004 -0.093171152 -0.26011309 -0.08348417 0.064083806 -598.20004 0 424300 -598.20004 -598.20004 -0.024651414 -0.0042573345 -0.04022474 -0.029472166 -598.20004 0 424400 -598.20004 -598.20004 0.0061024328 0.0074129565 0.0085214623 0.0023728794 -598.20004 0 424500 -598.20004 -598.20004 0.000134455 -0.00028867274 -4.8204006e-05 0.00074024175 -598.20004 0 424600 -598.20004 -598.20004 0.00018741423 0.00024970308 0.00014386682 0.00016867279 -598.20004 0 424608 -598.20004 -598.20004 8.7886974e-05 0.00036806606 -4.7630897e-05 -5.6774239e-05 -598.20004 0 Loop time of 2.0679 on 1 procs for 921 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.166819816 -598.200044589 -598.200044589 Force two-norm initial, final = 5.06199 6.4793e-07 Force max component initial, final = 4.90309 6.23777e-07 Final line search alpha, max atom move = 1 6.23777e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 71.63 Neigh | 0.30833 | 0.30833 | 0.30833 | 0.0 | 14.91 Comm | 0.090991 | 0.090991 | 0.090991 | 0.0 | 4.40 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.1861 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 226 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424608 -598.48207 -598.48207 -833.44884 -17.389001 -33.447152 -2449.5104 -598.48207 0 424700 -598.50535 -598.50535 -148.74459 -344.07797 -164.01235 61.856541 -598.50535 0 424800 -598.50552 -598.50552 -1.9213488 11.165401 3.6947732 -20.62422 -598.50552 0 424900 -598.50553 -598.50553 0.48745962 -0.036124833 -0.24009095 1.7385946 -598.50553 0 425000 -598.50553 -598.50553 -0.49500648 -0.50358895 0.070360545 -1.051791 -598.50553 0 425100 -598.50553 -598.50553 0.33471557 0.2277883 0.47413098 0.30222744 -598.50553 0 425200 -598.50553 -598.50553 0.00014210158 -0.00057062412 -9.5197172e-05 0.001092126 -598.50553 0 425300 -598.50553 -598.50553 -1.494748e-06 6.7504787e-06 -1.4003293e-05 2.7685709e-06 -598.50553 0 425400 -598.50553 -598.50553 3.1742911e-07 3.3161884e-07 3.8372899e-07 2.3693949e-07 -598.50553 0 425437 -598.50553 -598.50553 1.2408663e-08 -1.4149333e-09 -1.4666108e-08 5.3307031e-08 -598.50553 0 Loop time of 2.09411 on 1 procs for 829 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.482073144 -598.505528547 -598.505528547 Force two-norm initial, final = 4.28423 9.757e-11 Force max component initial, final = 4.15183 9.03605e-11 Final line search alpha, max atom move = 1 9.03605e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5837 | 1.5837 | 1.5837 | 0.0 | 75.63 Neigh | 0.23202 | 0.23202 | 0.23202 | 0.0 | 11.08 Comm | 0.091369 | 0.091369 | 0.091369 | 0.0 | 4.36 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.1859 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425437 -598.69161 -598.69161 -541.78643 -108.04935 53.052472 -1570.3624 -598.69161 0 425500 -598.70088 -598.70088 -4.0442937 -68.708647 108.9445 -52.368736 -598.70088 0 425600 -598.70118 -598.70118 -1.3500021 -0.59435537 -1.2420979 -2.2135532 -598.70118 0 425700 -598.70119 -598.70119 0.036332568 0.13244269 0.68442106 -0.70786604 -598.70119 0 425800 -598.70119 -598.70119 2.9292157 1.2534806 3.1397161 4.3944503 -598.70119 0 425867 -598.70119 -598.70119 0.012731799 -0.002147523 0.041453514 -0.0011105953 -598.70119 0 Loop time of 1.37788 on 1 procs for 430 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691612723 -598.701187587 -598.701187587 Force two-norm initial, final = 2.75597 0.000165895 Force max component initial, final = 2.66074 7.02209e-05 Final line search alpha, max atom move = 1 7.02209e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79075 | 0.79075 | 0.79075 | 0.0 | 57.39 Neigh | 0.4082 | 0.4082 | 0.4082 | 0.0 | 29.63 Comm | 0.088093 | 0.088093 | 0.088093 | 0.0 | 6.39 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.04 Other | | 0.09015 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 194 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425867 -598.74679 -598.74679 -138.99484 -218.61193 175.39855 -373.77113 -598.74679 0 425900 -598.74728 -598.74728 -12.41944 -45.056189 12.784298 -4.9864288 -598.74728 0 426000 -598.74732 -598.74732 -0.40217079 -0.59661777 -1.1568679 0.54697333 -598.74732 0 426100 -598.74733 -598.74733 0.076538583 -0.52506582 0.59774324 0.15693833 -598.74733 0 426200 -598.74733 -598.74733 0.3196076 0.42718931 0.20243904 0.32919446 -598.74733 0 426300 -598.74733 -598.74733 0.01504535 0.089628457 -0.014627862 -0.029864545 -598.74733 0 426400 -598.74733 -598.74733 0.0092819413 -0.030274807 -0.00024456303 0.058365194 -598.74733 0 426500 -598.74733 -598.74733 -0.038028796 -0.050296477 -0.016160385 -0.047629527 -598.74733 0 426600 -598.74733 -598.74733 -0.0014455383 -0.0014054239 -0.0014330403 -0.0014981507 -598.74733 0 426658 -598.74733 -598.74733 -0.00015891329 0.0012594243 0.0035083261 -0.0052444902 -598.74733 0 Loop time of 1.63237 on 1 procs for 791 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.746789805 -598.747325292 -598.747325292 Force two-norm initial, final = 0.808484 1.09557e-05 Force max component initial, final = 0.633159 8.88411e-06 Final line search alpha, max atom move = 1 8.88411e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 80.41 Neigh | 0.088056 | 0.088056 | 0.088056 | 0.0 | 5.39 Comm | 0.047666 | 0.047666 | 0.047666 | 0.0 | 2.92 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.183 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426658 -598.63883 -598.63883 292.57388 -333.44621 306.10842 905.05942 -598.63883 0 426700 -598.6417 -598.6417 72.426853 86.907217 40.13799 90.235352 -598.6417 0 426800 -598.64187 -598.64187 -2.4431966 -5.2827425 -2.6087264 0.56187911 -598.64187 0 426900 -598.64187 -598.64187 -0.4896894 0.21250555 -0.39567144 -1.2859023 -598.64187 0 427000 -598.64187 -598.64187 -0.38495509 -0.14179768 -0.39220511 -0.62086246 -598.64187 0 427100 -598.64187 -598.64187 0.67822404 0.14485216 1.0906292 0.79919079 -598.64187 0 427200 -598.64187 -598.64187 -0.019971994 -0.077623241 0.13707273 -0.11936547 -598.64187 0 427300 -598.64187 -598.64187 -0.1272624 -0.15729486 0.20030924 -0.42480158 -598.64187 0 427400 -598.64187 -598.64187 0.01209431 0.010295149 0.0063257401 0.019662041 -598.64187 0 427500 -598.64187 -598.64187 0.00031374378 0.0026229668 0.0011169559 -0.0027986913 -598.64187 0 427541 -598.64187 -598.64187 0.0044545814 0.0070128978 0.0012064553 0.0051443911 -598.64187 0 Loop time of 2.71622 on 1 procs for 883 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.638829475 -598.641870036 -598.641870036 Force two-norm initial, final = 1.76142 1.49055e-05 Force max component initial, final = 1.53306 1.18818e-05 Final line search alpha, max atom move = 1 1.18818e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2402 | 2.2402 | 2.2402 | 0.0 | 82.47 Neigh | 0.16905 | 0.16905 | 0.16905 | 0.0 | 6.22 Comm | 0.076709 | 0.076709 | 0.076709 | 0.0 | 2.82 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.2291 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427541 -598.40693 -598.40693 672.82079 -354.80065 379.05292 1994.2101 -598.40693 0 427600 -598.41977 -598.41977 85.131081 -190.85077 495.15793 -48.913918 -598.41977 0 427700 -598.42043 -598.42043 -21.06008 -26.424985 0.21596419 -36.971218 -598.42043 0 427800 -598.42046 -598.42046 3.3022218 3.106521 1.1900672 5.6100774 -598.42046 0 427900 -598.42046 -598.42046 0.084893121 -0.27623702 0.75121795 -0.22030157 -598.42046 0 428000 -598.42046 -598.42046 -0.29318776 -0.31343284 -0.35447477 -0.21165567 -598.42046 0 428100 -598.42046 -598.42046 0.018681464 0.26892209 0.027453068 -0.24033077 -598.42046 0 428162 -598.42046 -598.42046 0.0096863639 0.039805696 0.019597243 -0.030343847 -598.42046 0 Loop time of 1.97877 on 1 procs for 621 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.40692843 -598.420462304 -598.420462304 Force two-norm initial, final = 3.59943 0.000155755 Force max component initial, final = 3.37834 6.74617e-05 Final line search alpha, max atom move = 1 6.74617e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 68.38 Neigh | 0.36251 | 0.36251 | 0.36251 | 0.0 | 18.32 Comm | 0.076641 | 0.076641 | 0.076641 | 0.0 | 3.87 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.04 Other | | 0.1857 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 190 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428162 -598.11205 -598.11205 893.6156 -394.15656 414.0846 2660.9188 -598.11205 0 428200 -598.1333 -598.1333 -366.50251 -265.27593 -299.91739 -534.31421 -598.1333 0 428300 -598.13496 -598.13496 -23.925337 -57.007312 -10.412504 -4.3561938 -598.13496 0 428400 -598.13499 -598.13499 -2.7353683 -9.6904408 1.35676 0.12757576 -598.13499 0 428500 -598.13499 -598.13499 1.6002053 2.6068121 0.37551629 1.8182876 -598.13499 0 428600 -598.135 -598.135 0.0052069618 0.012286239 -0.015682948 0.019017594 -598.135 0 428700 -598.135 -598.135 0.0058620484 -0.016551728 0.019136779 0.015001094 -598.135 0 428800 -598.135 -598.135 0.00095601467 0.0046305045 0.0021422052 -0.0039046656 -598.135 0 428833 -598.135 -598.135 -0.00094429547 -0.0027276404 0.00073918523 -0.00084443122 -598.135 0 Loop time of 1.29775 on 1 procs for 671 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.112045555 -598.134995752 -598.134995752 Force two-norm initial, final = 4.75435 5.18058e-06 Force max component initial, final = 4.50894 4.6243e-06 Final line search alpha, max atom move = 1 4.6243e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95079 | 0.95079 | 0.95079 | 0.0 | 73.26 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 14.53 Comm | 0.056918 | 0.056918 | 0.056918 | 0.0 | 4.39 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.1007 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428833 -597.92018 -597.92018 646.13522 140.85508 -67.010206 1864.5608 -597.92018 0 428900 -597.9313 -597.9313 -7.2425773 -9.1062436 -15.539123 2.9176349 -597.9313 0 429000 -597.9316 -597.9316 1.3722662 2.3256794 2.5440182 -0.75289904 -597.9316 0 429100 -597.93161 -597.93161 -0.0081836499 0.20422521 0.31181867 -0.54059483 -597.93161 0 429200 -597.93161 -597.93161 -5.0301692 -7.6126658 -0.68811243 -6.7897293 -597.93161 0 429300 -597.93161 -597.93161 -0.012085585 -0.1070604 0.015062892 0.055740756 -597.93161 0 429400 -597.93161 -597.93161 0.0044809074 -0.031375678 0.01606986 0.028748541 -597.93161 0 429455 -597.93161 -597.93161 -0.0015638211 -0.0013227953 -0.004200633 0.00083196512 -597.93161 0 Loop time of 1.68765 on 1 procs for 622 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.920184832 -597.931606789 -597.931606789 Force two-norm initial, final = 3.27206 9.88712e-06 Force max component initial, final = 3.16058 7.12249e-06 Final line search alpha, max atom move = 1 7.12249e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2686 | 1.2686 | 1.2686 | 0.0 | 75.17 Neigh | 0.22682 | 0.22682 | 0.22682 | 0.0 | 13.44 Comm | 0.069814 | 0.069814 | 0.069814 | 0.0 | 4.14 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.1216 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429455 -597.586 -597.586 1007.5037 -367.90556 350.12824 3040.2883 -597.586 0 429500 -597.61342 -597.61342 49.270753 24.469086 93.791714 29.55146 -597.61342 0 429600 -597.61494 -597.61494 30.428006 106.73958 -76.065827 60.610268 -597.61494 0 429700 -597.61502 -597.61502 10.461728 13.7863 6.7709791 10.827905 -597.61502 0 429800 -597.61503 -597.61503 -0.29647825 2.1254623 -1.407177 -1.60772 -597.61503 0 429900 -597.61503 -597.61503 0.23326524 0.38320048 0.61378222 -0.29718697 -597.61503 0 430000 -597.61503 -597.61503 -0.14445146 -0.19737904 -0.16216583 -0.073809516 -597.61503 0 430100 -597.61503 -597.61503 0.10086223 -0.0077401846 0.38645487 -0.076128008 -597.61503 0 430171 -597.61503 -597.61503 0.002256621 0.0023497595 0.0084628292 -0.0040427256 -597.61503 0 Loop time of 1.41054 on 1 procs for 716 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.585998958 -597.615025748 -597.615025748 Force two-norm initial, final = 5.3877 4.51972e-05 Force max component initial, final = 5.15486 1.43536e-05 Final line search alpha, max atom move = 1 1.43536e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 72.79 Neigh | 0.21723 | 0.21723 | 0.21723 | 0.0 | 15.40 Comm | 0.049238 | 0.049238 | 0.049238 | 0.0 | 3.49 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.1163 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430171 -597.29429 -597.29429 979.82815 -310.21786 317.60525 2932.0971 -597.29429 0 430200 -597.31809 -597.31809 75.978984 19.532477 135.52103 72.88345 -597.31809 0 430300 -597.32005 -597.32005 40.608554 -9.319544 38.52869 92.616517 -597.32005 0 430400 -597.32032 -597.32032 -0.68761773 0.067720116 -1.7719886 -0.35858469 -597.32032 0 430500 -597.32033 -597.32033 0.50997979 0.35810117 0.24457508 0.92726311 -597.32033 0 430600 -597.32033 -597.32033 -0.78638706 -0.53210112 -1.5264403 -0.30061972 -597.32033 0 430668 -597.32033 -597.32033 0.080265249 0.0013904848 0.28047589 -0.041070632 -597.32033 0 Loop time of 1.12414 on 1 procs for 497 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.294287134 -597.320328013 -597.320328013 Force two-norm initial, final = 5.1777 0.000485229 Force max component initial, final = 4.97339 0.000475903 Final line search alpha, max atom move = 1 0.000475903 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78992 | 0.78992 | 0.78992 | 0.0 | 70.27 Neigh | 0.2194 | 0.2194 | 0.2194 | 0.0 | 19.52 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 3.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.07444 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430668 -597.04181 -597.04181 843.16991 -297.84081 270.5753 2556.7752 -597.04181 0 430700 -597.06012 -597.06012 -380.46491 -221.62951 -566.7901 -352.9751 -597.06012 0 430800 -597.06192 -597.06192 -3.5937293 6.4790436 -12.778553 -4.4816788 -597.06192 0 430900 -597.06198 -597.06198 0.97631207 2.3956788 0.24829536 0.28496208 -597.06198 0 431000 -597.06198 -597.06198 -0.38255475 -0.40485675 -0.35376784 -0.38903967 -597.06198 0 431100 -597.06198 -597.06198 -1.030019 -1.5720538 -0.62883057 -0.88917266 -597.06198 0 431200 -597.06198 -597.06198 -0.0060182535 -0.2481752 -0.044665739 0.27478618 -597.06198 0 431300 -597.06198 -597.06198 -0.3668969 -0.11203142 -0.27722808 -0.7114312 -597.06198 0 431400 -597.06198 -597.06198 -0.025896783 -0.033598279 0.020128029 -0.064220099 -597.06198 0 431500 -597.06198 -597.06198 0.0035659957 -0.035841158 0.12674023 -0.080201083 -597.06198 0 431600 -597.06198 -597.06198 0.063903691 0.054742209 0.025910233 0.11105863 -597.06198 0 431700 -597.06198 -597.06198 -0.0014801951 0.010731392 -0.02056745 0.0053954728 -597.06198 0 431800 -597.06198 -597.06198 6.7741846e-05 9.7873819e-06 4.2497468e-06 0.00018918841 -597.06198 0 431900 -597.06198 -597.06198 -7.8777691e-07 -1.9768406e-06 1.7317066e-07 -5.5966079e-07 -597.06198 0 431954 -597.06198 -597.06198 -1.1855193e-06 -9.4277099e-07 -1.9290201e-06 -6.8476679e-07 -597.06198 0 Loop time of 3.52062 on 1 procs for 1286 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.041811289 -597.06198273 -597.06198273 Force two-norm initial, final = 4.5211 3.85514e-09 Force max component initial, final = 4.33849 3.27429e-09 Final line search alpha, max atom move = 1 3.27429e-09 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7915 | 2.7915 | 2.7915 | 0.0 | 79.29 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 7.46 Comm | 0.13762 | 0.13762 | 0.13762 | 0.0 | 3.91 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.04 Other | | 0.3271 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 213 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431954 -596.83336 -596.83336 705.42634 -241.00486 218.77595 2138.5079 -596.83336 0 432000 -596.84692 -596.84692 -30.192578 -51.72524 -24.945828 -13.906665 -596.84692 0 432100 -596.8475 -596.8475 8.1371447 20.956651 6.6095597 -3.1547765 -596.8475 0 432200 -596.84751 -596.84751 -0.55195721 -1.9819206 -1.0401024 1.3661514 -596.84751 0 432300 -596.84751 -596.84751 0.25199461 0.39896994 0.24302933 0.11398456 -596.84751 0 432379 -596.84751 -596.84751 0.0089114331 -0.001901693 0.0077247478 0.020911244 -596.84751 0 Loop time of 1.13815 on 1 procs for 425 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.833358 -596.847509925 -596.847509925 Force two-norm initial, final = 3.77775 4.06586e-05 Force max component initial, final = 3.63002 3.54954e-05 Final line search alpha, max atom move = 1 3.54954e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73462 | 0.73462 | 0.73462 | 0.0 | 64.55 Neigh | 0.23688 | 0.23688 | 0.23688 | 0.0 | 20.81 Comm | 0.058767 | 0.058767 | 0.058767 | 0.0 | 5.16 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.04 Other | | 0.1073 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432379 -596.67094 -596.67094 545.39525 -203.00732 167.62283 1671.5702 -596.67094 0 432400 -596.67861 -596.67861 -79.936668 -84.234441 -33.586498 -121.98907 -596.67861 0 432500 -596.67964 -596.67964 -20.855861 55.597181 -71.575623 -46.58914 -596.67964 0 432600 -596.67967 -596.67967 0.49214236 2.3054644 1.4372565 -2.2662938 -596.67967 0 432700 -596.67968 -596.67968 -1.3394426 -3.8989764 -4.491366 4.3720145 -596.67968 0 432800 -596.67968 -596.67968 -0.15363417 -0.050312106 -0.30562784 -0.10496256 -596.67968 0 432900 -596.67968 -596.67968 0.012231468 0.011232856 -0.0051312804 0.03059283 -596.67968 0 433000 -596.67968 -596.67968 -0.00012470872 -5.1025605e-05 -0.0014771498 0.0011540492 -596.67968 0 433100 -596.67968 -596.67968 -2.1412204e-07 -1.8471052e-07 -2.836179e-07 -1.7403769e-07 -596.67968 0 433200 -596.67968 -596.67968 8.6309063e-08 -1.224627e-07 1.8954837e-07 1.9184151e-07 -596.67968 0 433218 -596.67968 -596.67968 1.0414175e-08 1.1930147e-08 5.9734179e-09 1.3338959e-08 -596.67968 0 Loop time of 1.74499 on 1 procs for 839 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.670937625 -596.679676993 -596.679676993 Force two-norm initial, final = 2.95493 4.38042e-11 Force max component initial, final = 2.83828 2.2649e-11 Final line search alpha, max atom move = 1 2.2649e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.269 | 1.269 | 1.269 | 0.0 | 72.72 Neigh | 0.22943 | 0.22943 | 0.22943 | 0.0 | 13.15 Comm | 0.061225 | 0.061225 | 0.061225 | 0.0 | 3.51 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1842 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 178 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433218 -596.5548 -596.5548 399.99051 -157.14947 125.60232 1231.5187 -596.5548 0 433300 -596.55934 -596.55934 -2.7009617 -13.069544 10.141264 -5.1746048 -596.55934 0 433400 -596.55939 -596.55939 2.1753585 2.9321927 3.5240237 0.069859086 -596.55939 0 433500 -596.55939 -596.55939 0.49730442 0.077297356 0.65499443 0.75962147 -596.55939 0 433600 -596.55939 -596.55939 0.1576823 0.04453536 0.30404802 0.12446351 -596.55939 0 433700 -596.55939 -596.55939 -0.00033716417 -0.0096673021 0.042902236 -0.034246426 -596.55939 0 433800 -596.55939 -596.55939 -0.040511924 -0.0041814165 -0.05379354 -0.063560815 -596.55939 0 433900 -596.55939 -596.55939 -0.0010027785 0.00096918354 -0.0065856909 0.0026081719 -596.55939 0 434000 -596.55939 -596.55939 0.00010208243 0.00010408171 0.00010354673 9.861884e-05 -596.55939 0 434100 -596.55939 -596.55939 6.943635e-07 1.003777e-06 3.5775149e-07 7.2156204e-07 -596.55939 0 434171 -596.55939 -596.55939 1.5879257e-07 1.2180443e-07 2.4260207e-07 1.1197121e-07 -596.55939 0 Loop time of 2.20226 on 1 procs for 953 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.55479883 -596.559394943 -596.559394943 Force two-norm initial, final = 2.17543 4.99773e-10 Force max component initial, final = 2.09159 4.12098e-10 Final line search alpha, max atom move = 1 4.12098e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 73.39 Neigh | 0.25545 | 0.25545 | 0.25545 | 0.0 | 11.60 Comm | 0.091496 | 0.091496 | 0.091496 | 0.0 | 4.15 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.05 Other | | 0.2378 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434171 -596.48523 -596.48523 238.43543 -76.450463 70.696235 721.06053 -596.48523 0 434200 -596.48673 -596.48673 11.141161 13.948698 9.7937355 9.6810489 -596.48673 0 434300 -596.48689 -596.48689 14.894464 14.238984 20.31427 10.130138 -596.48689 0 434400 -596.4869 -596.4869 0.44644341 0.59867114 0.35435965 0.38629945 -596.4869 0 434500 -596.4869 -596.4869 -0.051609585 -0.12823531 -0.33327465 0.3066812 -596.4869 0 434600 -596.4869 -596.4869 -0.0085939974 -0.00026675259 -0.024570911 -0.00094432818 -596.4869 0 434700 -596.4869 -596.4869 -0.0002502664 -0.00022360352 0.00028844701 -0.0008156427 -596.4869 0 434800 -596.4869 -596.4869 -2.3822566e-05 -2.3190649e-05 -1.6430688e-08 -4.8260619e-05 -596.4869 0 434878 -596.4869 -596.4869 -1.5616414e-08 -1.3564325e-06 1.8441904e-06 -5.3460714e-07 -596.4869 0 Loop time of 1.80697 on 1 procs for 707 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.485230816 -596.486895475 -596.486895475 Force two-norm initial, final = 1.27193 4.23613e-09 Force max component initial, final = 1.22486 3.13302e-09 Final line search alpha, max atom move = 1 3.13302e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 73.60 Neigh | 0.23643 | 0.23643 | 0.23643 | 0.0 | 13.08 Comm | 0.053737 | 0.053737 | 0.053737 | 0.0 | 2.97 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.1857 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434878 -596.46143 -596.46143 83.546507 -32.124098 30.487578 252.27604 -596.46143 0 434900 -596.46161 -596.46161 -5.3000415 7.5617791 -14.120953 -9.3409504 -596.46161 0 435000 -596.46164 -596.46164 0.22930696 0.21434336 0.53113593 -0.057558412 -596.46164 0 435100 -596.46164 -596.46164 -0.027718119 0.041020971 -0.06681374 -0.057361588 -596.46164 0 435200 -596.46164 -596.46164 -0.068187202 0.012253976 -0.086427717 -0.13038787 -596.46164 0 435300 -596.46164 -596.46164 -0.20959688 -0.22499843 -0.16390995 -0.23988226 -596.46164 0 435332 -596.46164 -596.46164 -0.013897406 -0.007385184 0.036006921 -0.070313954 -596.46164 0 Loop time of 0.852945 on 1 procs for 454 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.461430349 -596.461636163 -596.461636163 Force two-norm initial, final = 0.446924 0.000135651 Force max component initial, final = 0.428585 0.000119454 Final line search alpha, max atom move = 1 0.000119454 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65537 | 0.65537 | 0.65537 | 0.0 | 76.84 Neigh | 0.091457 | 0.091457 | 0.091457 | 0.0 | 10.72 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 3.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.07531 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435332 -596.4834 -596.4834 -73.317223 23.007344 -22.63882 -220.32019 -596.4834 0 435400 -596.48354 -596.48354 -10.436443 -8.4548663 -35.151538 12.297074 -596.48354 0 435500 -596.48355 -596.48355 -0.78653292 2.0526566 -2.5073998 -1.9048556 -596.48355 0 435600 -596.48355 -596.48355 0.06654833 0.40655295 0.033900153 -0.24080811 -596.48355 0 435700 -596.48355 -596.48355 -0.097731719 -0.023669639 -0.14550384 -0.12402168 -596.48355 0 435800 -596.48355 -596.48355 0.00038631993 0.00034127603 0.00055823858 0.00025944517 -596.48355 0 435900 -596.48355 -596.48355 -1.4772379e-05 -1.4989622e-05 -1.657961e-05 -1.2747905e-05 -596.48355 0 435949 -596.48355 -596.48355 4.9440468e-06 5.7891633e-06 9.2297766e-06 -1.8679939e-07 -596.48355 0 Loop time of 1.15841 on 1 procs for 617 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.483398865 -596.483547946 -596.483547946 Force two-norm initial, final = 0.387691 1.85455e-08 Force max component initial, final = 0.374311 1.56803e-08 Final line search alpha, max atom move = 1 1.56803e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90687 | 0.90687 | 0.90687 | 0.0 | 78.29 Neigh | 0.10138 | 0.10138 | 0.10138 | 0.0 | 8.75 Comm | 0.041472 | 0.041472 | 0.041472 | 0.0 | 3.58 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.1078 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435949 -596.55133 -596.55133 -214.90709 89.167224 -72.299913 -661.58857 -596.55133 0 436000 -596.55269 -596.55269 -10.029692 -13.025885 -6.7959277 -10.267264 -596.55269 0 436100 -596.55278 -596.55278 -1.8065991 -1.6691678 -1.4015612 -2.3490682 -596.55278 0 436200 -596.55278 -596.55278 0.045016357 -0.20053904 1.2861172 -0.95052905 -596.55278 0 436300 -596.55278 -596.55278 -0.19824351 -0.15013594 -0.26156544 -0.18302915 -596.55278 0 436400 -596.55278 -596.55278 -0.030177156 -0.047258526 -0.03101639 -0.012256551 -596.55278 0 436500 -596.55278 -596.55278 -0.0033377836 -0.011530104 -0.012115173 0.013631926 -596.55278 0 436600 -596.55278 -596.55278 -0.00066235285 -0.0024269291 -0.0012352315 0.0016751021 -596.55278 0 436700 -596.55278 -596.55278 0.00034613543 0.00045509621 0.00023813864 0.00034517146 -596.55278 0 436737 -596.55278 -596.55278 -2.1830611e-06 2.4286646e-05 -1.7570584e-05 -1.3265246e-05 -596.55278 0 Loop time of 1.84265 on 1 procs for 788 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.551327448 -596.552778477 -596.552778477 Force two-norm initial, final = 1.17128 5.59905e-08 Force max component initial, final = 1.12396 4.12553e-08 Final line search alpha, max atom move = 1 4.12553e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 75.62 Neigh | 0.19062 | 0.19062 | 0.19062 | 0.0 | 10.34 Comm | 0.095567 | 0.095567 | 0.095567 | 0.0 | 5.19 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.05 Other | | 0.162 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436737 -596.66539 -596.66539 -349.31497 138.56928 -105.01949 -1081.4947 -596.66539 0 436800 -596.66933 -596.66933 -12.29007 -13.627692 -11.71463 -11.527889 -596.66933 0 436900 -596.66944 -596.66944 0.99129443 -5.0869279 6.4693781 1.5914331 -596.66944 0 437000 -596.66946 -596.66946 -0.11290891 -0.54985371 -0.38867629 0.59980326 -596.66946 0 437100 -596.66946 -596.66946 -0.022094597 -0.11422275 0.0078343709 0.040104592 -596.66946 0 437200 -596.66946 -596.66946 -0.0011879568 -0.00074958619 -0.010955073 0.0081407882 -596.66946 0 437300 -596.66946 -596.66946 0.021810213 0.016332697 0.02647674 0.022621202 -596.66946 0 437400 -596.66946 -596.66946 -0.0015255224 -0.00034176105 0.0018937366 -0.0061285427 -596.66946 0 437488 -596.66946 -596.66946 0.00054427936 0.00037759053 0.00054269874 0.0007125488 -596.66946 0 Loop time of 1.38156 on 1 procs for 751 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.665386079 -596.669462199 -596.669462199 Force two-norm initial, final = 1.91232 4.64076e-06 Force max component initial, final = 1.83714 1.25338e-06 Final line search alpha, max atom move = 1 1.25338e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 77.23 Neigh | 0.10817 | 0.10817 | 0.10817 | 0.0 | 7.83 Comm | 0.066303 | 0.066303 | 0.066303 | 0.0 | 4.80 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1391 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437488 -596.82582 -596.82582 -487.19361 177.57591 -146.85519 -1492.3015 -596.82582 0 437500 -596.83212 -596.83212 -29.709841 -58.12362 -84.714988 53.709086 -596.83212 0 437600 -596.83357 -596.83357 36.025635 -72.845459 147.79662 33.125738 -596.83357 0 437700 -596.83365 -596.83365 10.124458 20.07699 -1.2329692 11.529355 -596.83365 0 437800 -596.83366 -596.83366 -0.031090977 1.0261292 0.063372878 -1.182775 -596.83366 0 437900 -596.83366 -596.83366 -1.0365616 -1.4702974 -1.438212 -0.20117531 -596.83366 0 438000 -596.83366 -596.83366 6.6943882e-05 -0.000197704 -0.00017100078 0.00056953642 -596.83366 0 438100 -596.83366 -596.83366 2.4439538e-05 8.179071e-06 2.7109521e-05 3.8030024e-05 -596.83366 0 438200 -596.83366 -596.83366 -1.1914394e-07 -2.0201712e-07 6.3959941e-09 -1.6181068e-07 -596.83366 0 438270 -596.83366 -596.83366 -1.6474303e-09 -1.1883496e-09 8.7195729e-09 -1.2473514e-08 -596.83366 0 Loop time of 1.5706 on 1 procs for 782 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.825821892 -596.833656057 -596.833656057 Force two-norm initial, final = 2.63646 2.69826e-11 Force max component initial, final = 2.53454 2.11853e-11 Final line search alpha, max atom move = 1 2.11853e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 76.37 Neigh | 0.17866 | 0.17866 | 0.17866 | 0.0 | 11.38 Comm | 0.067255 | 0.067255 | 0.067255 | 0.0 | 4.28 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.05 Other | | 0.1243 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438270 -597.03212 -597.03212 -619.98824 206.33007 -189.71256 -1876.5822 -597.03212 0 438300 -597.04364 -597.04364 6.209866 -26.81193 60.475373 -15.033845 -597.04364 0 438400 -597.04474 -597.04474 -9.5663378 -18.743439 9.5875723 -19.543147 -597.04474 0 438500 -597.04476 -597.04476 -0.57645978 2.614163 -0.80086015 -3.5426822 -597.04476 0 438600 -597.04476 -597.04476 2.8534792 4.458659 3.6788442 0.42293434 -597.04476 0 438700 -597.04476 -597.04476 -4.5007537e-05 0.020192802 0.021186198 -0.041514022 -597.04476 0 438800 -597.04476 -597.04476 -0.0032053009 -0.0035398441 0.005887202 -0.011963261 -597.04476 0 438812 -597.04476 -597.04476 -0.0011925344 0.00026075232 -0.0017109695 -0.0021273862 -597.04476 0 Loop time of 1.08366 on 1 procs for 542 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.032124772 -597.044761936 -597.044761936 Force two-norm initial, final = 3.31312 5.6372e-06 Force max component initial, final = 3.18645 3.61236e-06 Final line search alpha, max atom move = 1 3.61236e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72847 | 0.72847 | 0.72847 | 0.0 | 67.22 Neigh | 0.19829 | 0.19829 | 0.19829 | 0.0 | 18.30 Comm | 0.03942 | 0.03942 | 0.03942 | 0.0 | 3.64 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.021074 | 0.021074 | 0.021074 | 0.0 | 1.94 Other | | 0.09628 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438812 -597.28212 -597.28212 -719.62731 254.53015 -217.92646 -2195.4856 -597.28212 0 438900 -597.29971 -597.29971 -11.199038 63.30733 -72.287227 -24.617217 -597.29971 0 439000 -597.29996 -597.29996 -0.16142388 2.6122552 1.4423795 -4.5389064 -597.29996 0 439100 -597.29996 -597.29996 -1.485938 -2.9818529 -2.5639278 1.0879668 -597.29996 0 439200 -597.29997 -597.29997 -0.52080992 -0.061742109 -0.076391153 -1.4242965 -597.29997 0 439300 -597.29997 -597.29997 0.32191587 -0.23287367 1.3080266 -0.10940532 -597.29997 0 439400 -597.29997 -597.29997 -0.64579836 -0.56265987 -1.0735644 -0.30117077 -597.29997 0 439500 -597.29997 -597.29997 0.078284849 0.32561526 -0.045856709 -0.044904009 -597.29997 0 439600 -597.29997 -597.29997 -2.2276131e-05 0.00046178851 -0.0010822139 0.00055359704 -597.29997 0 439700 -597.29997 -597.29997 2.1334152e-05 -0.00024729602 -0.00015446024 0.00046575871 -597.29997 0 439800 -597.29997 -597.29997 -3.3523897e-05 -9.2767542e-05 -2.7660105e-05 1.9855957e-05 -597.29997 0 439900 -597.29997 -597.29997 -8.8279771e-06 -8.2944519e-06 -6.5343035e-06 -1.1655176e-05 -597.29997 0 Loop time of 2.61774 on 1 procs for 1088 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.282115209 -597.299965545 -597.299965545 Force two-norm initial, final = 3.87983 2.67438e-08 Force max component initial, final = 3.72684 1.97852e-08 Final line search alpha, max atom move = 1 1.97852e-08 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.051 | 2.051 | 2.051 | 0.0 | 78.35 Neigh | 0.23909 | 0.23909 | 0.23909 | 0.0 | 9.13 Comm | 0.070138 | 0.070138 | 0.070138 | 0.0 | 2.68 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.05 Other | | 0.256 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 Neighbor list builds = 184 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439900 -597.56951 -597.56951 -807.20509 280.69602 -247.30727 -2455.004 -597.56951 0 440000 -597.59206 -597.59206 -75.088576 -84.483167 -59.727838 -81.054723 -597.59206 0 440100 -597.59233 -597.59233 8.2331127 12.777512 -0.03152433 11.95335 -597.59233 0 440200 -597.59234 -597.59234 0.37939749 -2.1913241 1.6572027 1.6723139 -597.59234 0 440300 -597.59234 -597.59234 0.22534457 0.52236386 0.11538421 0.038285652 -597.59234 0 440310 -597.59234 -597.59234 0.039045835 -0.043189682 0.15008277 0.010244411 -597.59234 0 Loop time of 0.976238 on 1 procs for 410 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.569508228 -597.592339422 -597.592339422 Force two-norm initial, final = 4.33886 0.000320456 Force max component initial, final = 4.16592 0.000254592 Final line search alpha, max atom move = 1 0.000254592 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66804 | 0.66804 | 0.66804 | 0.0 | 68.43 Neigh | 0.21738 | 0.21738 | 0.21738 | 0.0 | 22.27 Comm | 0.031582 | 0.031582 | 0.031582 | 0.0 | 3.24 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.05 Other | | 0.05871 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440310 -597.88197 -597.88197 -877.96814 278.43616 -297.1883 -2615.1523 -597.88197 0 440400 -597.90748 -597.90748 -76.206277 -90.330227 -135.99436 -2.2942406 -597.90748 0 440500 -597.908 -597.908 5.5830553 17.079924 14.493455 -14.824213 -597.908 0 440600 -597.90801 -597.90801 1.5399445 5.9375212 -1.5357097 0.21802197 -597.90801 0 440700 -597.90802 -597.90802 -0.93017237 -1.0689189 0.7589403 -2.4805386 -597.90802 0 440800 -597.90802 -597.90802 0.12036386 0.18056269 -0.145602 0.3261309 -597.90802 0 440900 -597.90802 -597.90802 0.51043926 0.45970757 0.61926779 0.45234241 -597.90802 0 441000 -597.90802 -597.90802 0.38933041 0.26934614 0.49980813 0.39883697 -597.90802 0 441100 -597.90802 -597.90802 -0.2142383 -0.74921346 0.18507794 -0.07857937 -597.90802 0 441177 -597.90802 -597.90802 0.0074517954 0.0079029824 0.0049542159 0.0094981879 -597.90802 0 Loop time of 2.10978 on 1 procs for 867 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.881974065 -597.908016554 -597.908016554 Force two-norm initial, final = 4.62298 3.60292e-05 Force max component initial, final = 4.43597 1.61122e-05 Final line search alpha, max atom move = 1 1.61122e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 72.93 Neigh | 0.26396 | 0.26396 | 0.26396 | 0.0 | 12.51 Comm | 0.087632 | 0.087632 | 0.087632 | 0.0 | 4.15 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.04 Other | | 0.2185 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 228 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441177 -598.19592 -598.19592 -853.91999 282.80117 -304.18128 -2540.3799 -598.19592 0 441200 -598.21783 -598.21783 -313.30134 -314.91931 -500.90916 -124.07554 -598.21783 0 441300 -598.22087 -598.22087 -31.01369 -129.7888 55.161482 -18.413748 -598.22087 0 441400 -598.22102 -598.22102 0.63100915 0.39634618 0.85841516 0.63826612 -598.22102 0 441500 -598.22103 -598.22103 0.69013644 1.6129986 0.44045528 0.016955394 -598.22103 0 441600 -598.22103 -598.22103 -0.19343545 -0.55228541 -0.52718326 0.49916233 -598.22103 0 441691 -598.22103 -598.22103 -0.026968949 -0.0081806726 -0.018200673 -0.054525502 -598.22103 0 Loop time of 1.127 on 1 procs for 514 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.195923844 -598.221025831 -598.221025831 Force two-norm initial, final = 4.49818 0.000201855 Force max component initial, final = 4.30739 9.24578e-05 Final line search alpha, max atom move = 1 9.24578e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74551 | 0.74551 | 0.74551 | 0.0 | 66.15 Neigh | 0.23339 | 0.23339 | 0.23339 | 0.0 | 20.71 Comm | 0.04268 | 0.04268 | 0.04268 | 0.0 | 3.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.1047 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441691 -598.47248 -598.47248 -754.27992 248.88717 -300.88363 -2210.8433 -598.47248 0 441700 -598.48523 -598.48523 -301.43055 -131.32698 -123.69229 -649.27238 -598.48523 0 441800 -598.49117 -598.49117 9.1257692 -18.783339 40.656605 5.5040418 -598.49117 0 441900 -598.49124 -598.49124 2.402903 8.742317 1.0528587 -2.5864666 -598.49124 0 442000 -598.49124 -598.49124 4.6731568 1.4970312 3.1797202 9.342719 -598.49124 0 442100 -598.49124 -598.49124 0.24213014 0.31835411 0.33783255 0.070203774 -598.49124 0 442200 -598.49124 -598.49124 -0.044424918 -0.058859705 -0.070613897 -0.0038011522 -598.49124 0 442300 -598.49124 -598.49124 0.14789762 0.20536629 0.15724241 0.081084153 -598.49124 0 442400 -598.49124 -598.49124 0.067377961 0.098466961 0.050765845 0.052901077 -598.49124 0 442459 -598.49124 -598.49124 -0.0024821401 -0.017017283 0.01393567 -0.0043648063 -598.49124 0 Loop time of 1.56512 on 1 procs for 768 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.472481367 -598.491238581 -598.491238581 Force two-norm initial, final = 3.92112 5.46128e-05 Force max component initial, final = 3.7472 2.88292e-05 Final line search alpha, max atom move = 1 2.88292e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 72.80 Neigh | 0.20473 | 0.20473 | 0.20473 | 0.0 | 13.08 Comm | 0.057615 | 0.057615 | 0.057615 | 0.0 | 3.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1623 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 Neighbor list builds = 184 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442459 -598.65933 -598.65933 -481.05748 226.95125 -241.57237 -1428.5513 -598.65933 0 442500 -598.66673 -598.66673 -16.044979 -37.790872 118.38604 -128.7301 -598.66673 0 442600 -598.66729 -598.66729 -36.568995 -27.313465 -30.531843 -51.861678 -598.66729 0 442700 -598.66731 -598.66731 -0.98034068 1.7631963 -2.6118657 -2.0923526 -598.66731 0 442800 -598.66731 -598.66731 -0.62371323 -1.3790168 2.2407777 -2.7329007 -598.66731 0 442900 -598.66731 -598.66731 0.0068248898 -0.13741161 -0.071641279 0.22952756 -598.66731 0 442948 -598.66731 -598.66731 0.043881128 0.056401545 -0.086156195 0.16139803 -598.66731 0 Loop time of 1.15415 on 1 procs for 489 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.65932556 -598.667313669 -598.667313669 Force two-norm initial, final = 2.56328 0.000341679 Force max component initial, final = 2.4205 0.000273483 Final line search alpha, max atom move = 1 0.000273483 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81212 | 0.81212 | 0.81212 | 0.0 | 70.36 Neigh | 0.21636 | 0.21636 | 0.21636 | 0.0 | 18.75 Comm | 0.039072 | 0.039072 | 0.039072 | 0.0 | 3.39 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.08591 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442948 -598.70293 -598.70293 -100.33314 155.17616 -145.85026 -310.32533 -598.70293 0 443000 -598.70328 -598.70328 -75.904192 -101.93752 -41.136431 -84.638625 -598.70328 0 443100 -598.70331 -598.70331 -6.2492397 -3.6306202 -13.257257 -1.8598414 -598.70331 0 443200 -598.70331 -598.70331 0.049136479 -0.14834299 0.29012296 0.0056294685 -598.70331 0 443300 -598.70331 -598.70331 -0.08066544 -0.41613958 -0.12634156 0.30048481 -598.70331 0 443400 -598.70331 -598.70331 -0.039342489 -0.003451457 -0.080394826 -0.034181185 -598.70331 0 443500 -598.70331 -598.70331 0.0012268266 -0.0017510864 0.0081987027 -0.0027671363 -598.70331 0 443600 -598.70331 -598.70331 0.0015187797 0.0024594689 0.003540222 -0.0014433516 -598.70331 0 443700 -598.70331 -598.70331 0.00012172051 9.479876e-05 9.8811814e-05 0.00017155095 -598.70331 0 443800 -598.70331 -598.70331 5.3582704e-06 -1.177445e-05 2.5053796e-05 2.7954653e-06 -598.70331 0 443900 -598.70331 -598.70331 -4.5092733e-08 -2.0729124e-08 -6.6247808e-08 -4.8301266e-08 -598.70331 0 443934 -598.70331 -598.70331 -1.214902e-09 -2.9774964e-09 6.205856e-09 -6.8730655e-09 -598.70331 0 Loop time of 2.28819 on 1 procs for 986 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.702934213 -598.703309331 -598.703309331 Force two-norm initial, final = 0.652145 5.14268e-11 Force max component initial, final = 0.525702 1.46221e-11 Final line search alpha, max atom move = 1 1.46221e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 81.22 Neigh | 0.10942 | 0.10942 | 0.10942 | 0.0 | 4.78 Comm | 0.062909 | 0.062909 | 0.062909 | 0.0 | 2.75 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.05 Other | | 0.256 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443934 -598.58009 -598.58009 357.94227 70.571532 -24.543519 1027.7988 -598.58009 0 444000 -598.58373 -598.58373 -35.328665 -6.1200597 -87.117926 -12.748008 -598.58373 0 444100 -598.58382 -598.58382 -0.72016845 -0.86234758 -1.4895346 0.19137682 -598.58382 0 444200 -598.58382 -598.58382 -0.10242634 -0.025179354 -0.012794371 -0.26930528 -598.58382 0 444300 -598.58382 -598.58382 -0.65565489 -0.66519451 -0.76445909 -0.53731108 -598.58382 0 444400 -598.58382 -598.58382 -0.041125699 -0.0073389826 -0.024970123 -0.091067991 -598.58382 0 444487 -598.58382 -598.58382 0.0071256573 0.0063112763 0.011552503 0.0035131929 -598.58382 0 Loop time of 1.01083 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.580093946 -598.58381742 -598.58381742 Force two-norm initial, final = 1.80322 2.31818e-05 Force max component initial, final = 1.74106 1.95723e-05 Final line search alpha, max atom move = 1 1.95723e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75069 | 0.75069 | 0.75069 | 0.0 | 74.26 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 12.06 Comm | 0.039303 | 0.039303 | 0.039303 | 0.0 | 3.89 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.0982 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444487 -598.31781 -598.31781 771.76876 -25.121718 97.250792 2243.1772 -598.31781 0 444500 -598.33149 -598.33149 -43.662373 73.46104 -153.31605 -51.132109 -598.33149 0 444600 -598.33462 -598.33462 27.893801 102.13869 48.884198 -67.341482 -598.33462 0 444700 -598.33478 -598.33478 -1.2438837 -7.6868013 2.3577857 1.5973645 -598.33478 0 444800 -598.33479 -598.33479 0.887978 0.57417735 0.59204161 1.497715 -598.33479 0 444900 -598.33479 -598.33479 -0.030121515 -0.13833958 -0.057489869 0.1054649 -598.33479 0 445000 -598.33479 -598.33479 0.41644725 0.19922328 0.32384904 0.72626943 -598.33479 0 445100 -598.33479 -598.33479 0.033216576 0.104471 0.098150166 -0.10297144 -598.33479 0 445200 -598.33479 -598.33479 -0.051736087 -0.028897797 -0.073122692 -0.053187773 -598.33479 0 445300 -598.33479 -598.33479 0.00052696182 -0.00070195592 0.00048211644 0.001800725 -598.33479 0 445303 -598.33479 -598.33479 0.00076609463 0.002718531 0.00085210845 -0.0012723555 -598.33479 0 Loop time of 2.3495 on 1 procs for 816 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.317809104 -598.334785704 -598.334785704 Force two-norm initial, final = 3.93003 5.7515e-06 Force max component initial, final = 3.80039 4.60753e-06 Final line search alpha, max atom move = 1 4.60753e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8004 | 1.8004 | 1.8004 | 0.0 | 76.63 Neigh | 0.29227 | 0.29227 | 0.29227 | 0.0 | 12.44 Comm | 0.077736 | 0.077736 | 0.077736 | 0.0 | 3.31 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.04 Other | | 0.178 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445303 -597.97647 -597.97647 1043.3082 -145.14584 175.38649 3099.6839 -597.97647 0 445400 -598.00679 -598.00679 -63.540823 -97.380238 54.367004 -147.60924 -598.00679 0 445500 -598.00695 -598.00695 22.123504 9.5573271 5.9861393 50.827046 -598.00695 0 445600 -598.00696 -598.00696 -6.011511 -3.7295544 -11.586043 -2.7189361 -598.00696 0 445700 -598.00696 -598.00696 1.1460939 -0.42807694 3.2656659 0.60069289 -598.00696 0 445800 -598.00696 -598.00696 0.29950113 0.4636976 0.4612712 -0.026465407 -598.00696 0 445900 -598.00696 -598.00696 0.50446455 0.58082146 0.61832783 0.31424436 -598.00696 0 446000 -598.00696 -598.00696 1.6913622 -0.33819931 4.026761 1.3855249 -598.00696 0 446100 -598.00696 -598.00696 -0.31182836 -0.14185085 -0.45412491 -0.33950931 -598.00696 0 446200 -598.00696 -598.00696 -0.05491647 -0.25602701 0.18897136 -0.097693764 -598.00696 0 446300 -598.00696 -598.00696 -0.052745333 -0.11073463 -0.0096185231 -0.037882847 -598.00696 0 446400 -598.00696 -598.00696 -0.0091895786 0.0071981438 -0.0075763292 -0.02719055 -598.00696 0 446500 -598.00696 -598.00696 -0.00025335218 0.00010522469 -0.0011728545 0.00030757326 -598.00696 0 446600 -598.00696 -598.00696 -2.8070576e-05 -4.5405967e-05 -2.883209e-05 -9.973671e-06 -598.00696 0 446700 -598.00696 -598.00696 -1.0027161e-06 -3.2048411e-06 -7.7982164e-07 9.7651435e-07 -598.00696 0 446704 -598.00696 -598.00696 1.6255463e-07 1.7445711e-06 4.2579031e-08 -1.2994862e-06 -598.00696 0 Loop time of 3.08181 on 1 procs for 1401 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.97647095 -598.006961304 -598.006961304 Force two-norm initial, final = 5.43535 4.2174e-09 Force max component initial, final = 5.25301 2.95808e-09 Final line search alpha, max atom move = 1 2.95808e-09 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2002 | 2.2002 | 2.2002 | 0.0 | 71.39 Neigh | 0.42519 | 0.42519 | 0.42519 | 0.0 | 13.80 Comm | 0.16617 | 0.16617 | 0.16617 | 0.0 | 5.39 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.05 Other | | 0.2883 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446704 -597.61281 -597.61281 1167.1746 -188.85561 214.14243 3476.2369 -597.61281 0 446800 -597.64986 -597.64986 12.398904 1.8505005 33.544863 1.8013475 -597.64986 0 446900 -597.65006 -597.65006 2.0373626 -0.95610894 3.3980189 3.6701778 -597.65006 0 447000 -597.65008 -597.65008 -0.54170571 -4.9921644 -1.4355426 4.8025899 -597.65008 0 447100 -597.65008 -597.65008 0.034081596 -0.85332996 -0.83285702 1.7884318 -597.65008 0 447200 -597.65008 -597.65008 -0.29565182 -0.09936524 -0.69108299 -0.096507234 -597.65008 0 447300 -597.65008 -597.65008 -0.12705977 -0.31818882 0.040289402 -0.1032799 -597.65008 0 447400 -597.65008 -597.65008 -0.059275583 1.0585112 -0.62700932 -0.60932859 -597.65008 0 447500 -597.65008 -597.65008 -0.0384388 -0.07679051 -0.069100188 0.030574299 -597.65008 0 447600 -597.65008 -597.65008 -0.028731346 0.057679054 0.042723223 -0.18659632 -597.65008 0 447700 -597.65008 -597.65008 0.029216255 0.030781515 0.032663367 0.024203883 -597.65008 0 447800 -597.65008 -597.65008 -2.5622564e-05 -2.5886045e-05 6.6333614e-05 -0.00011731526 -597.65008 0 447900 -597.65008 -597.65008 -3.3004627e-05 -0.00016346273 0.00013071496 -6.6266116e-05 -597.65008 0 448000 -597.65008 -597.65008 2.6535162e-09 3.8076492e-08 4.4935142e-08 -7.5051085e-08 -597.65008 0 448049 -597.65008 -597.65008 1.8977558e-08 1.9860958e-08 2.756421e-08 9.5075074e-09 -597.65008 0 Loop time of 2.36872 on 1 procs for 1345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.612809049 -597.650078132 -597.650078132 Force two-norm initial, final = 6.09827 8.49603e-11 Force max component initial, final = 5.89347 4.67493e-11 Final line search alpha, max atom move = 1 4.67493e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 76.15 Neigh | 0.24103 | 0.24103 | 0.24103 | 0.0 | 10.18 Comm | 0.090441 | 0.090441 | 0.090441 | 0.0 | 3.82 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.07 Other | | 0.2315 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 212 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448049 -597.26396 -597.26396 1139.0704 -263.68511 214.29125 3466.605 -597.26396 0 448100 -597.2989 -597.2989 -36.492209 -0.98360083 -25.786625 -82.706402 -597.2989 0 448200 -597.30051 -597.30051 12.027559 9.5944043 5.3292028 21.15907 -597.30051 0 448300 -597.30053 -597.30053 -3.495757 1.1378299 -2.9200413 -8.7050595 -597.30053 0 448400 -597.30054 -597.30054 -0.046621135 -0.025781402 -0.42302554 0.30894354 -597.30054 0 448500 -597.30054 -597.30054 -0.0072194477 -0.011156418 -0.040196476 0.029694551 -597.30054 0 448600 -597.30054 -597.30054 0.00064659342 -0.0010596447 0.00042277548 0.0025766495 -597.30054 0 448700 -597.30054 -597.30054 -0.00028878945 0.002784879 0.00017897948 -0.0038302269 -597.30054 0 448800 -597.30054 -597.30054 3.7305045e-06 8.2207239e-07 1.7870937e-06 8.5823475e-06 -597.30054 0 448864 -597.30054 -597.30054 -3.8390469e-09 5.3973133e-10 -1.7177871e-08 5.1209986e-09 -597.30054 0 Loop time of 1.59447 on 1 procs for 815 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.263958472 -597.300538438 -597.300538438 Force two-norm initial, final = 6.08896 6.86473e-11 Force max component initial, final = 5.8798 2.91474e-11 Final line search alpha, max atom move = 1 2.91474e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 74.94 Neigh | 0.20182 | 0.20182 | 0.20182 | 0.0 | 12.66 Comm | 0.057954 | 0.057954 | 0.057954 | 0.0 | 3.63 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.06 Other | | 0.1386 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 179 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448864 -596.94915 -596.94915 1082.7535 -254.07619 226.98253 3275.3541 -596.94915 0 448900 -596.97879 -596.97879 -345.7783 196.78122 -819.36062 -414.75552 -596.97879 0 449000 -596.98078 -596.98078 -10.506708 -11.044396 3.9481823 -24.423911 -596.98078 0 449100 -596.98089 -596.98089 -0.71670945 0.57813774 -1.6487063 -1.0795598 -596.98089 0 449200 -596.98089 -596.98089 0.3312112 2.3730352 -1.4285905 0.049188924 -596.98089 0 449300 -596.98089 -596.98089 -0.046695911 -0.054969434 0.073066536 -0.15818484 -596.98089 0 449400 -596.98089 -596.98089 0.10523098 0.14080585 0.029436457 0.14545064 -596.98089 0 449434 -596.98089 -596.98089 -0.021831464 -0.01012138 0.021824208 -0.077197219 -596.98089 0 Loop time of 1.34833 on 1 procs for 570 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.949148474 -596.980892349 -596.980892349 Force two-norm initial, final = 5.75048 0.000149597 Force max component initial, final = 5.55795 0.000130992 Final line search alpha, max atom move = 1 0.000130992 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88619 | 0.88619 | 0.88619 | 0.0 | 65.73 Neigh | 0.26349 | 0.26349 | 0.26349 | 0.0 | 19.54 Comm | 0.076051 | 0.076051 | 0.076051 | 0.0 | 5.64 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.1218 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449434 -596.67804 -596.67804 922.32965 -256.63532 182.83823 2840.7861 -596.67804 0 449500 -596.70178 -596.70178 27.509886 25.721982 24.368188 32.439487 -596.70178 0 449600 -596.70242 -596.70242 28.669774 22.590114 3.9836885 59.435519 -596.70242 0 449700 -596.70246 -596.70246 -1.5706278 -0.32040811 -2.6317491 -1.7597261 -596.70246 0 449800 -596.70246 -596.70246 0.15465107 -0.60464968 0.39909193 0.66951095 -596.70246 0 449900 -596.70246 -596.70246 0.14814456 0.14273031 0.11119577 0.1905076 -596.70246 0 450000 -596.70246 -596.70246 0.0015103769 0.0016908255 0.0022641731 0.00057613218 -596.70246 0 450100 -596.70246 -596.70246 8.4254745e-07 9.568883e-06 -8.1975869e-06 1.1563462e-06 -596.70246 0 450200 -596.70246 -596.70246 -9.0161656e-07 -8.4715836e-07 -8.0905659e-07 -1.0486347e-06 -596.70246 0 450255 -596.70246 -596.70246 3.7866557e-10 -4.7606553e-10 1.3745804e-08 -1.2133742e-08 -596.70246 0 Loop time of 2.00321 on 1 procs for 821 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.678035627 -596.702464146 -596.702464146 Force two-norm initial, final = 4.99399 3.57747e-11 Force max component initial, final = 4.82268 2.33438e-11 Final line search alpha, max atom move = 1 2.33438e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 73.90 Neigh | 0.26834 | 0.26834 | 0.26834 | 0.0 | 13.40 Comm | 0.075971 | 0.075971 | 0.075971 | 0.0 | 3.79 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.1774 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450255 -596.45253 -596.45253 783.81811 -230.49698 155.77915 2426.1722 -596.45253 0 450300 -596.46883 -596.46883 -21.150648 -9.2660514 -40.594743 -13.591151 -596.46883 0 450400 -596.47005 -596.47005 -12.116596 9.2651503 -37.76122 -7.8537164 -596.47005 0 450500 -596.47007 -596.47007 -0.78089641 -2.6354966 -0.17525468 0.46806203 -596.47007 0 450600 -596.47007 -596.47007 -0.045851659 -0.41578248 0.53914652 -0.26091902 -596.47007 0 450700 -596.47007 -596.47007 -0.073492166 -0.059358994 -0.19656043 0.035442924 -596.47007 0 450800 -596.47007 -596.47007 -0.0021535421 -0.0004131929 -0.0054911296 -0.00055630365 -596.47007 0 450900 -596.47007 -596.47007 -0.0019724829 -0.0012718589 -0.00285569 -0.0017898999 -596.47007 0 451000 -596.47007 -596.47007 -0.00013307721 0.0001224648 1.7348338e-06 -0.00052343128 -596.47007 0 451100 -596.47007 -596.47007 -7.9095482e-09 9.6470155e-09 -2.6983132e-08 -6.3925284e-09 -596.47007 0 451129 -596.47007 -596.47007 -7.5237919e-09 3.7585692e-09 -8.0019679e-09 -1.8327977e-08 -596.47007 0 Loop time of 2.61509 on 1 procs for 874 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.452532677 -596.470074148 -596.470074148 Force two-norm initial, final = 4.26283 5.02493e-11 Force max component initial, final = 4.12043 3.11265e-11 Final line search alpha, max atom move = 1 3.11265e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9761 | 1.9761 | 1.9761 | 0.0 | 75.56 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 10.88 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 3.93 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.04 Other | | 0.2506 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451129 -596.27354 -596.27354 616.25308 -187.83065 120.94428 1915.6456 -596.27354 0 451200 -596.28449 -596.28449 -33.377309 60.830516 -54.377704 -106.58474 -596.28449 0 451300 -596.28477 -596.28477 16.806383 6.054946 22.926151 21.438052 -596.28477 0 451400 -596.28478 -596.28478 0.15399271 0.69260521 -0.81263348 0.5820064 -596.28478 0 451500 -596.28478 -596.28478 -0.31646176 -0.61683787 -0.29510039 -0.037447007 -596.28478 0 451600 -596.28478 -596.28478 -0.078388745 -0.25257807 -0.085670299 0.10308214 -596.28478 0 451700 -596.28478 -596.28478 -0.015604757 0.021967324 -0.05530407 -0.013477525 -596.28478 0 451800 -596.28478 -596.28478 -0.030387179 -0.040897059 0.0025515949 -0.052816074 -596.28478 0 451900 -596.28478 -596.28478 -0.0067191899 -0.009543038 -0.0031687293 -0.0074458025 -596.28478 0 451925 -596.28478 -596.28478 0.0073676679 -0.015174537 0.069162584 -0.031885043 -596.28478 0 Loop time of 2.29963 on 1 procs for 796 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.273540153 -596.284778673 -596.284778673 Force two-norm initial, final = 3.36814 0.000132684 Force max component initial, final = 3.25451 0.000117531 Final line search alpha, max atom move = 1 0.000117531 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8682 | 1.8682 | 1.8682 | 0.0 | 81.24 Neigh | 0.14212 | 0.14212 | 0.14212 | 0.0 | 6.18 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 2.32 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.04 Other | | 0.2348 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451925 -596.14014 -596.14014 446.76653 -166.88329 83.439435 1423.7434 -596.14014 0 452000 -596.14629 -596.14629 8.9036567 7.2013734 17.357306 2.1522905 -596.14629 0 452100 -596.14644 -596.14644 -2.8941061 -1.1677701 -4.801671 -2.7128771 -596.14644 0 452200 -596.14644 -596.14644 0.39207495 0.41074972 0.81932246 -0.053847329 -596.14644 0 452300 -596.14644 -596.14644 -0.34543651 -0.38421459 -0.7711422 0.11904725 -596.14644 0 452400 -596.14644 -596.14644 -0.14898128 -0.23119317 -0.27466524 0.058914567 -596.14644 0 452500 -596.14644 -596.14644 -0.0015318974 -0.00044118385 -0.0011276942 -0.003026814 -596.14644 0 452504 -596.14644 -596.14644 0.00084492915 0.0011054781 -0.00010558027 0.0015348896 -596.14644 0 Loop time of 1.22201 on 1 procs for 579 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.14014189 -596.146443548 -596.146443548 Force two-norm initial, final = 2.50747 9.12071e-06 Force max component initial, final = 2.41949 2.60836e-06 Final line search alpha, max atom move = 1 2.60836e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9168 | 0.9168 | 0.9168 | 0.0 | 75.02 Neigh | 0.16027 | 0.16027 | 0.16027 | 0.0 | 13.12 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 3.21 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.105 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452504 -596.05153 -596.05153 300.92162 -108.03106 60.21602 950.5799 -596.05153 0 452600 -596.05433 -596.05433 -34.380996 -10.162275 -44.358572 -48.622142 -596.05433 0 452700 -596.05437 -596.05437 -1.9989375 2.3666821 -6.0760241 -2.2874704 -596.05437 0 452800 -596.05437 -596.05437 2.1917793 1.0631877 3.0817194 2.4304308 -596.05437 0 452900 -596.05437 -596.05437 -0.21802533 0.10572773 -0.21634086 -0.54346286 -596.05437 0 453000 -596.05437 -596.05437 -0.42741763 -0.42025878 -0.35158949 -0.51040461 -596.05437 0 453100 -596.05437 -596.05437 0.006362185 -0.0053177561 0.015836568 0.0085677431 -596.05437 0 453142 -596.05437 -596.05437 0.0074068768 -0.011652488 0.043475581 -0.009602463 -596.05437 0 Loop time of 1.21662 on 1 procs for 638 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.051528137 -596.054370219 -596.054370219 Force two-norm initial, final = 1.67328 9.73034e-05 Force max component initial, final = 1.61574 7.39069e-05 Final line search alpha, max atom move = 1 7.39069e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87117 | 0.87117 | 0.87117 | 0.0 | 71.61 Neigh | 0.196 | 0.196 | 0.196 | 0.0 | 16.11 Comm | 0.042068 | 0.042068 | 0.042068 | 0.0 | 3.46 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.05 Other | | 0.1066 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453142 -596.00714 -596.00714 156.53401 -39.658307 29.883977 479.37635 -596.00714 0 453200 -596.00784 -596.00784 -14.654546 -36.86883 18.26782 -25.362627 -596.00784 0 453300 -596.00787 -596.00787 -0.34913391 -0.094069534 0.7062867 -1.6596189 -596.00787 0 453400 -596.00787 -596.00787 0.29524521 0.38095747 0.66841632 -0.16363818 -596.00787 0 453500 -596.00787 -596.00787 0.053037618 -0.024264632 0.11029664 0.073080844 -596.00787 0 453600 -596.00787 -596.00787 0.053525086 0.094324131 0.077788658 -0.011537531 -596.00787 0 453700 -596.00787 -596.00787 0.00062581477 0.00021578387 3.4361671e-06 0.0016582243 -596.00787 0 453800 -596.00787 -596.00787 -2.4731331e-05 -2.6214496e-05 -2.7011919e-05 -2.0967578e-05 -596.00787 0 453892 -596.00787 -596.00787 2.2417731e-07 1.2263733e-07 -4.7043419e-08 5.9693802e-07 -596.00787 0 Loop time of 1.55036 on 1 procs for 750 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.007143983 -596.00787425 -596.00787425 Force two-norm initial, final = 0.841333 1.08734e-09 Force max component initial, final = 0.814934 1.01479e-09 Final line search alpha, max atom move = 1 1.01479e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 81.33 Neigh | 0.12046 | 0.12046 | 0.12046 | 0.0 | 7.77 Comm | 0.044285 | 0.044285 | 0.044285 | 0.0 | 2.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.05 Other | | 0.1238 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453892 -596.00636 -596.00636 2.4560809 -5.3201878 4.687032 8.0013984 -596.00636 0 453900 -596.00636 -596.00636 1.6686872 -3.8676067 4.9860144 3.887654 -596.00636 0 454000 -596.00636 -596.00636 0.00019765384 0.0058658932 -0.0044510158 -0.00082191583 -596.00636 0 454049 -596.00636 -596.00636 0.0070779651 0.013151751 0.01004394 -0.0019617959 -596.00636 0 Loop time of 0.218342 on 1 procs for 157 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.0063623 -596.006363044 -596.006363044 Force two-norm initial, final = 0.0193991 2.94859e-05 Force max component initial, final = 0.0136033 2.23595e-05 Final line search alpha, max atom move = 1 2.23595e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18626 | 0.18626 | 0.18626 | 0.0 | 85.31 Neigh | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.92 Comm | 0.007669 | 0.007669 | 0.007669 | 0.0 | 3.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.07 Other | | 0.02222 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454049 -596.04952 -596.04952 -131.06868 59.170401 -26.050247 -426.32619 -596.04952 0 454100 -596.05011 -596.05011 -6.9010781 -9.317769 -1.0348943 -10.350571 -596.05011 0 454200 -596.05013 -596.05013 -0.28910014 0.61732141 2.1614319 -3.6460537 -596.05013 0 454300 -596.05013 -596.05013 -0.04432034 -0.11335043 0.19196843 -0.21157902 -596.05013 0 454400 -596.05013 -596.05013 0.15827181 0.25922121 0.10500093 0.11059328 -596.05013 0 454500 -596.05013 -596.05013 -0.0042708897 -0.0055835136 -0.0064932586 -0.00073589685 -596.05013 0 454600 -596.05013 -596.05013 0.0021077004 0.0023065756 0.0015723626 0.002444163 -596.05013 0 454700 -596.05013 -596.05013 1.3860115e-05 2.1878242e-05 4.1938036e-05 -2.2235932e-05 -596.05013 0 454707 -596.05013 -596.05013 1.4555512e-05 1.2282505e-05 -4.2860959e-06 3.5670126e-05 -596.05013 0 Loop time of 1.67531 on 1 procs for 658 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.049524447 -596.050129771 -596.050129771 Force two-norm initial, final = 0.752865 1.03042e-07 Force max component initial, final = 0.724805 6.06435e-08 Final line search alpha, max atom move = 1 6.06435e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 67.79 Neigh | 0.27504 | 0.27504 | 0.27504 | 0.0 | 16.42 Comm | 0.072973 | 0.072973 | 0.072973 | 0.0 | 4.36 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.04 Other | | 0.1907 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 134 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454707 -596.13661 -596.13661 -272.2445 99.648196 -52.48415 -863.89755 -596.13661 0 454800 -596.13908 -596.13908 -45.268834 -18.381519 -49.901606 -67.523378 -596.13908 0 454900 -596.13912 -596.13912 0.46631546 0.29031003 -0.81180908 1.9204454 -596.13912 0 455000 -596.13912 -596.13912 -0.54434879 -0.88622855 -0.75990276 0.013084942 -596.13912 0 455100 -596.13912 -596.13912 -0.089693469 0.29488519 -0.12309232 -0.44087328 -596.13912 0 455200 -596.13912 -596.13912 -0.089245482 -0.085946022 -0.11494356 -0.066846866 -596.13912 0 455300 -596.13912 -596.13912 -0.042419102 -0.050400871 -0.022614462 -0.054241971 -596.13912 0 455400 -596.13912 -596.13912 -0.013289515 -0.047644891 -0.016730619 0.024506964 -596.13912 0 455500 -596.13912 -596.13912 -0.00031477729 -0.00064936421 -0.000491181 0.00019621334 -596.13912 0 455582 -596.13912 -596.13912 -2.6545079e-05 -1.9210354e-05 -2.2766008e-05 -3.7658876e-05 -596.13912 0 Loop time of 1.72557 on 1 procs for 875 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.136606672 -596.139123455 -596.139123455 Force two-norm initial, final = 1.52095 8.1831e-08 Force max component initial, final = 1.46863 6.40204e-08 Final line search alpha, max atom move = 1 6.40204e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 71.30 Neigh | 0.23378 | 0.23378 | 0.23378 | 0.0 | 13.55 Comm | 0.096933 | 0.096933 | 0.096933 | 0.0 | 5.62 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.05 Other | | 0.1634 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455582 -596.26836 -596.26836 -407.59814 137.59205 -75.11745 -1285.269 -596.26836 0 455600 -596.27325 -596.27325 -10.189383 -1.513077 -12.059599 -16.995471 -596.27325 0 455700 -596.27402 -596.27402 -21.567531 -40.82343 -20.778663 -3.1005005 -596.27402 0 455800 -596.27405 -596.27405 0.43013665 4.0802818 -4.2493451 1.4594732 -596.27405 0 455900 -596.27405 -596.27405 0.22155078 0.016489255 0.14611509 0.50204801 -596.27405 0 455998 -596.27405 -596.27405 -0.0018526579 0.011473566 0.0031378877 -0.020169427 -596.27405 0 Loop time of 0.718588 on 1 procs for 416 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.268361551 -596.274048999 -596.274048999 Force two-norm initial, final = 2.26071 4.50356e-05 Force max component initial, final = 2.18467 3.42835e-05 Final line search alpha, max atom move = 1 3.42835e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50817 | 0.50817 | 0.50817 | 0.0 | 70.72 Neigh | 0.11697 | 0.11697 | 0.11697 | 0.0 | 16.28 Comm | 0.029545 | 0.029545 | 0.029545 | 0.0 | 4.11 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.06 Other | | 0.06337 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455998 -596.44581 -596.44581 -554.02143 157.59733 -114.93894 -1704.7227 -596.44581 0 456000 -596.44638 -596.44638 -209.24795 -304.27415 -286.42886 -37.040837 -596.44638 0 456100 -596.45581 -596.45581 0.64207864 29.390092 -30.062666 2.5988098 -596.45581 0 456200 -596.45593 -596.45593 4.5467017 11.26408 0.5466221 1.8294027 -596.45593 0 456300 -596.45594 -596.45594 -0.57872661 -2.0007456 -0.19094128 0.45550703 -596.45594 0 456400 -596.45594 -596.45594 -0.24670444 0.84301903 -0.22250676 -1.3606256 -596.45594 0 456500 -596.45594 -596.45594 -0.0036540979 0.11313755 -0.11687765 -0.0072221884 -596.45594 0 456600 -596.45594 -596.45594 -0.00010725482 -5.7127934e-05 -0.00070774234 0.00044310582 -596.45594 0 456667 -596.45594 -596.45594 -9.1425373e-06 0.00025107378 -0.00033061067 5.2109282e-05 -596.45594 0 Loop time of 1.13 on 1 procs for 669 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.445812107 -596.455936135 -596.455936135 Force two-norm initial, final = 2.99521 7.71927e-07 Force max component initial, final = 2.89704 5.61707e-07 Final line search alpha, max atom move = 1 5.61707e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79492 | 0.79492 | 0.79492 | 0.0 | 70.35 Neigh | 0.19207 | 0.19207 | 0.19207 | 0.0 | 17.00 Comm | 0.046156 | 0.046156 | 0.046156 | 0.0 | 4.08 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.06 Other | | 0.09603 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 194 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456667 -596.66949 -596.66949 -675.40036 185.80403 -132.75754 -2079.2476 -596.66949 0 456700 -596.68389 -596.68389 248.59384 829.98681 -60.956096 -23.249206 -596.68389 0 456800 -596.68496 -596.68496 -9.072915 -7.1119637 -46.929492 26.82271 -596.68496 0 456900 -596.68504 -596.68504 -3.3356962 0.77324422 -12.810025 2.029692 -596.68504 0 457000 -596.68504 -596.68504 -0.85933694 -0.96424298 -2.2490751 0.63530725 -596.68504 0 457100 -596.68504 -596.68504 -0.17304804 -0.20027665 -0.34742024 0.028552775 -596.68504 0 457200 -596.68504 -596.68504 0.30298065 0.21603847 1.1405922 -0.44768875 -596.68504 0 457259 -596.68504 -596.68504 0.10531875 0.083832178 0.16904597 0.063078093 -596.68504 0 Loop time of 1.22232 on 1 procs for 592 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.669487118 -596.685044755 -596.685044755 Force two-norm initial, final = 3.65283 0.000342293 Force max component initial, final = 3.53254 0.000287113 Final line search alpha, max atom move = 1 0.000287113 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77161 | 0.77161 | 0.77161 | 0.0 | 63.13 Neigh | 0.27505 | 0.27505 | 0.27505 | 0.0 | 22.50 Comm | 0.061636 | 0.061636 | 0.061636 | 0.0 | 5.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.1132 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 264 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457259 -596.93873 -596.93873 -787.79843 211.79294 -151.33197 -2423.8562 -596.93873 0 457300 -596.95876 -596.95876 -176.2895 -442.57071 -185.58357 99.285772 -596.95876 0 457400 -596.96027 -596.96027 -70.877229 -65.431173 -93.259312 -53.941202 -596.96027 0 457500 -596.9603 -596.9603 1.6845336 -0.40795448 3.9936448 1.4679106 -596.9603 0 457600 -596.9603 -596.9603 -0.47527372 -0.37255464 -0.67269644 -0.38057008 -596.9603 0 457700 -596.9603 -596.9603 0.2418441 0.15325851 0.41400818 0.15826561 -596.9603 0 457800 -596.9603 -596.9603 -0.022891716 -0.2071589 0.13884861 -0.0003648514 -596.9603 0 457900 -596.9603 -596.9603 -0.030856029 -0.04231282 0.086980747 -0.13723601 -596.9603 0 458000 -596.9603 -596.9603 -0.0010943419 -0.0049888161 -0.0080231226 0.009728913 -596.9603 0 458100 -596.9603 -596.9603 0.010458372 0.010145603 -0.0030644446 0.024293959 -596.9603 0 458200 -596.9603 -596.9603 0.00059115126 0.00097221931 0.00060240572 0.00019882875 -596.9603 0 458300 -596.9603 -596.9603 0.00019592843 -0.0017199932 0.0011696626 0.0011381159 -596.9603 0 458400 -596.9603 -596.9603 1.7757079e-08 6.9867972e-09 2.5249953e-08 2.1034486e-08 -596.9603 0 458420 -596.9603 -596.9603 -5.7253627e-08 -2.2226577e-07 8.6746539e-08 -3.6241646e-08 -596.9603 0 Loop time of 1.94977 on 1 procs for 1161 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.938730208 -596.960303027 -596.960303027 Force two-norm initial, final = 4.25803 8.05721e-10 Force max component initial, final = 4.1166 3.77318e-10 Final line search alpha, max atom move = 1 3.77318e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 74.73 Neigh | 0.23419 | 0.23419 | 0.23419 | 0.0 | 12.01 Comm | 0.076405 | 0.076405 | 0.076405 | 0.0 | 3.92 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.06 Other | | 0.1806 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 226 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458420 -597.24921 -597.24921 -890.85591 213.48204 -176.45155 -2709.5982 -597.24921 0 458500 -597.27615 -597.27615 20.389891 94.297313 -43.27949 10.151851 -597.27615 0 458600 -597.27684 -597.27684 5.8988758 8.456235 -6.696593 15.936985 -597.27684 0 458700 -597.27685 -597.27685 -3.9343426 -3.5554061 -3.696319 -4.5513026 -597.27685 0 458800 -597.27685 -597.27685 0.027659568 -0.50737203 0.6995643 -0.10921356 -597.27685 0 458900 -597.27685 -597.27685 -0.093796879 -0.090093628 -0.18330654 -0.0079904679 -597.27685 0 459000 -597.27685 -597.27685 -0.12404015 -0.34158033 -0.12994472 0.099404622 -597.27685 0 459100 -597.27685 -597.27685 -0.097518371 0.044802086 -0.37252896 0.035171763 -597.27685 0 459200 -597.27685 -597.27685 -0.0032401572 0.0033968819 -0.0059851493 -0.0071322043 -597.27685 0 459300 -597.27685 -597.27685 0.0047109076 0.0010594726 0.015320571 -0.0022473213 -597.27685 0 459400 -597.27685 -597.27685 -0.0012765758 -0.0010099911 -0.0012841928 -0.0015355435 -597.27685 0 459500 -597.27685 -597.27685 -2.353365e-06 2.6816793e-07 -3.0424124e-07 -7.0240217e-06 -597.27685 0 459554 -597.27685 -597.27685 -4.6662943e-08 -1.0917839e-07 -5.4879129e-10 -3.0261646e-08 -597.27685 0 Loop time of 1.77061 on 1 procs for 1134 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.249207881 -597.276851489 -597.276851489 Force two-norm initial, final = 4.75845 2.89148e-10 Force max component initial, final = 4.6001 1.85256e-10 Final line search alpha, max atom move = 1 1.85256e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3569 | 1.3569 | 1.3569 | 0.0 | 76.64 Neigh | 0.18337 | 0.18337 | 0.18337 | 0.0 | 10.36 Comm | 0.067039 | 0.067039 | 0.067039 | 0.0 | 3.79 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.08 Other | | 0.1616 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459554 -597.59216 -597.59216 -954.55287 201.44488 -180.44597 -2884.6575 -597.59216 0 459600 -597.62255 -597.62255 -9.2681456 -18.454482 -31.309325 21.959371 -597.62255 0 459700 -597.62421 -597.62421 -8.3441138 -17.022685 -4.3546234 -3.6550329 -597.62421 0 459800 -597.62423 -597.62423 -0.51619427 1.7321459 -1.3769075 -1.9038212 -597.62423 0 459900 -597.62424 -597.62424 0.13347512 0.10255341 0.15962317 0.13824879 -597.62424 0 460000 -597.62424 -597.62424 0.091517537 0.053241899 0.10218278 0.11912793 -597.62424 0 460100 -597.62424 -597.62424 -0.017984187 -0.038418427 0.023230855 -0.03876499 -597.62424 0 460200 -597.62424 -597.62424 -0.0092944208 0.016312849 -0.051854555 0.0076584433 -597.62424 0 460300 -597.62424 -597.62424 -0.0045229671 -0.0070762158 0.0023369634 -0.008829649 -597.62424 0 460368 -597.62424 -597.62424 -2.157211e-07 -9.8263506e-07 1.0494121e-06 -7.1394033e-07 -597.62424 0 Loop time of 1.46563 on 1 procs for 814 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.592156721 -597.624241421 -597.624241421 Force two-norm initial, final = 5.06383 4.41375e-09 Force max component initial, final = 4.89515 1.7801e-09 Final line search alpha, max atom move = 1 1.7801e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 75.36 Neigh | 0.18522 | 0.18522 | 0.18522 | 0.0 | 12.64 Comm | 0.053208 | 0.053208 | 0.053208 | 0.0 | 3.63 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1216 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 Neighbor list builds = 181 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460368 -597.94829 -597.94829 -960.53127 174.84125 -165.16912 -2891.2659 -597.94829 0 460400 -597.97818 -597.97818 -262.23698 -167.32408 -234.39655 -384.99032 -597.97818 0 460500 -597.98105 -597.98105 21.644252 61.386081 -10.55841 14.105084 -597.98105 0 460600 -597.98109 -597.98109 -4.0525216 3.7585528 -3.785365 -12.130753 -597.98109 0 460700 -597.98109 -597.98109 0.56195348 3.9134857 -0.71246238 -1.5151629 -597.98109 0 460800 -597.98109 -597.98109 0.06442974 0.15551461 -0.054125512 0.091900125 -597.98109 0 460855 -597.98109 -597.98109 -0.083133035 -0.22693619 -0.0062632754 -0.016199635 -597.98109 0 Loop time of 1.17525 on 1 procs for 487 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.948285817 -597.98109431 -597.98109431 Force two-norm initial, final = 5.07297 0.000411884 Force max component initial, final = 4.90411 0.000384702 Final line search alpha, max atom move = 1 0.000384702 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77399 | 0.77399 | 0.77399 | 0.0 | 65.86 Neigh | 0.27221 | 0.27221 | 0.27221 | 0.0 | 23.16 Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 3.41 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.04 Other | | 0.08834 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 Neighbor list builds = 224 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460855 -598.28439 -598.28439 -893.55918 114.28295 -139.17906 -2655.7814 -598.28439 0 460900 -598.31045 -598.31045 54.697064 -4.4993832 52.335688 116.25489 -598.31045 0 461000 -598.31216 -598.31216 -5.1150254 -4.1705708 0.78789907 -11.962404 -598.31216 0 461100 -598.31219 -598.31219 3.843744 5.2466387 3.1834982 3.1010952 -598.31219 0 461200 -598.3122 -598.3122 0.16659866 0.30374982 -0.089206587 0.28525275 -598.3122 0 461300 -598.3122 -598.3122 0.086970438 0.039737926 0.034051244 0.18712214 -598.3122 0 461400 -598.3122 -598.3122 0.0012727747 0.0028718284 0.00044642871 0.00050006709 -598.3122 0 461500 -598.3122 -598.3122 3.7774984e-05 3.5379169e-05 -1.7883244e-05 9.5829027e-05 -598.3122 0 461543 -598.3122 -598.3122 -5.3699865e-06 -9.9787507e-06 -8.3698551e-06 2.2386463e-06 -598.3122 0 Loop time of 1.61322 on 1 procs for 688 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.284390788 -598.31219514 -598.31219514 Force two-norm initial, final = 4.65524 3.65377e-08 Force max component initial, final = 4.50266 1.69091e-08 Final line search alpha, max atom move = 1 1.69091e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 68.50 Neigh | 0.28894 | 0.28894 | 0.28894 | 0.0 | 17.91 Comm | 0.076558 | 0.076558 | 0.076558 | 0.0 | 4.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.05 Other | | 0.1416 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 208 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461543 -598.55165 -598.55165 -706.42347 26.936765 -88.411072 -2057.7961 -598.55165 0 461600 -598.5676 -598.5676 13.386511 46.759591 -70.042378 63.442319 -598.5676 0 461700 -598.5682 -598.5682 1.7548121 -4.2955816 0.50945762 9.0505601 -598.5682 0 461800 -598.56821 -598.56821 3.125692 1.6236938 4.5437273 3.2096548 -598.56821 0 461900 -598.56821 -598.56821 0.1216196 0.36726958 -1.6048803 1.6024696 -598.56821 0 462000 -598.56821 -598.56821 -0.026113691 0.13375543 0.018560294 -0.2306568 -598.56821 0 462085 -598.56821 -598.56821 -0.00070976598 -0.00232863 0.012318717 -0.012119385 -598.56821 0 Loop time of 1.21536 on 1 procs for 542 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.551651916 -598.568210358 -598.568210358 Force two-norm initial, final = 3.60369 3.00561e-05 Force max component initial, final = 3.48742 2.08715e-05 Final line search alpha, max atom move = 1 2.08715e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85355 | 0.85355 | 0.85355 | 0.0 | 70.23 Neigh | 0.20109 | 0.20109 | 0.20109 | 0.0 | 16.55 Comm | 0.054177 | 0.054177 | 0.054177 | 0.0 | 4.46 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.05 Other | | 0.1058 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 167 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462085 -598.69354 -598.69354 -362.04627 -48.539978 17.873806 -1055.4726 -598.69354 0 462100 -598.69717 -598.69717 8.9130968 140.21509 44.415868 -157.89167 -598.69717 0 462200 -598.69776 -598.69776 -12.175481 -59.940951 0.95492685 22.45958 -598.69776 0 462300 -598.6978 -598.6978 -0.94784846 -0.77727885 -2.0145795 -0.051686999 -598.6978 0 462400 -598.6978 -598.6978 0.30457293 -0.94669464 0.54142628 1.3189871 -598.6978 0 462500 -598.6978 -598.6978 0.34360284 0.38773055 0.29175749 0.35132048 -598.6978 0 462600 -598.6978 -598.6978 0.59052347 0.75262296 1.1573726 -0.13842513 -598.6978 0 462700 -598.6978 -598.6978 0.18484878 0.29399123 0.12064906 0.13990603 -598.6978 0 462800 -598.6978 -598.6978 -0.01244449 0.16716422 -0.33227384 0.12777615 -598.6978 0 462900 -598.6978 -598.6978 -0.024991853 -0.030923137 -0.038675813 -0.0053766095 -598.6978 0 463000 -598.6978 -598.6978 -0.00074686355 0.00098921034 -0.00092339268 -0.0023064083 -598.6978 0 463070 -598.6978 -598.6978 -3.4029235e-05 -0.00010802628 -0.00014856999 0.00015450857 -598.6978 0 Loop time of 1.76806 on 1 procs for 985 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.693542681 -598.697804256 -598.697804256 Force two-norm initial, final = 1.84962 1.06265e-06 Force max component initial, final = 1.78821 2.61783e-07 Final line search alpha, max atom move = 1 2.61783e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 71.34 Neigh | 0.29298 | 0.29298 | 0.29298 | 0.0 | 16.57 Comm | 0.063187 | 0.063187 | 0.063187 | 0.0 | 3.57 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.06 Other | | 0.1493 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 184 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463070 -598.67249 -598.67249 68.513187 -151.01573 138.52237 218.03292 -598.67249 0 463100 -598.67266 -598.67266 -3.7236655 -4.8220374 -0.7966001 -5.552359 -598.67266 0 463200 -598.67268 -598.67268 -0.35009933 -0.26822337 -0.32915444 -0.45292018 -598.67268 0 463300 -598.67268 -598.67268 -0.2357277 -0.27045278 -0.4435153 0.0067849945 -598.67268 0 463400 -598.67268 -598.67268 -0.068306229 -0.10130931 -0.2339498 0.13034042 -598.67268 0 463500 -598.67268 -598.67268 -0.0081239634 0.018678965 -0.03507851 -0.0079723454 -598.67268 0 463600 -598.67268 -598.67268 -0.023691382 -0.0029339136 -0.041063969 -0.027076264 -598.67268 0 463700 -598.67268 -598.67268 -0.0058659633 -0.0078444959 0.010462716 -0.02021611 -598.67268 0 463800 -598.67268 -598.67268 0.035003201 0.033746052 0.031646488 0.039617062 -598.67268 0 463811 -598.67268 -598.67268 -0.00029153782 0.00035919189 -0.0014461449 0.00021233955 -598.67268 0 Loop time of 1.28864 on 1 procs for 741 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.672493561 -598.67267769 -598.67267769 Force two-norm initial, final = 0.515751 4.36618e-06 Force max component initial, final = 0.369344 2.44971e-06 Final line search alpha, max atom move = 1 2.44971e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 82.30 Neigh | 0.050297 | 0.050297 | 0.050297 | 0.0 | 3.90 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 3.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1361 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463811 -598.49751 -598.49751 484.92595 -264.8434 253.93124 1465.69 -598.49751 0 463900 -598.50506 -598.50506 18.486463 23.308525 5.0441591 27.106705 -598.50506 0 464000 -598.5051 -598.5051 4.6654862 10.596211 0.55058121 2.8496668 -598.5051 0 464100 -598.5051 -598.5051 2.8897953 -1.2468105 4.0269597 5.8892367 -598.5051 0 464200 -598.5051 -598.5051 -0.39932645 0.76195496 -0.18627941 -1.7736549 -598.5051 0 464300 -598.5051 -598.5051 0.02528781 0.0017709067 0.24966178 -0.17556926 -598.5051 0 464400 -598.5051 -598.5051 0.01881837 -0.085343447 -0.28686399 0.42866255 -598.5051 0 464500 -598.5051 -598.5051 -0.045734018 -0.035334636 0.0067322624 -0.10859968 -598.5051 0 464600 -598.5051 -598.5051 -0.10914321 0.049043978 -0.18265293 -0.19382066 -598.5051 0 464700 -598.5051 -598.5051 -0.0019923885 0.0014597709 -0.0028060632 -0.0046308731 -598.5051 0 464800 -598.5051 -598.5051 1.0127047e-05 6.7556862e-06 1.1364671e-05 1.2260784e-05 -598.5051 0 464900 -598.5051 -598.5051 1.187208e-08 6.8364823e-10 1.8702573e-08 1.6230019e-08 -598.5051 0 464919 -598.5051 -598.5051 -6.3485489e-08 -6.5754799e-08 -7.661558e-08 -4.8086087e-08 -598.5051 0 Loop time of 2.27723 on 1 procs for 1108 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.497509878 -598.505100744 -598.505100744 Force two-norm initial, final = 2.64105 2.56859e-10 Force max component initial, final = 2.48292 1.29803e-10 Final line search alpha, max atom move = 1 1.29803e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8125 | 1.8125 | 1.8125 | 0.0 | 79.59 Neigh | 0.17731 | 0.17731 | 0.17731 | 0.0 | 7.79 Comm | 0.086221 | 0.086221 | 0.086221 | 0.0 | 3.79 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.05 Other | | 0.1997 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 178 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464919 -598.22009 -598.22009 842.16406 -283.67326 343.52143 2466.644 -598.22009 0 465000 -598.23953 -598.23953 1.514853 -15.98417 6.5819491 13.94678 -598.23953 0 465100 -598.23986 -598.23986 -2.0527833 -2.647688 -1.5653577 -1.9453044 -598.23986 0 465200 -598.23987 -598.23987 1.1162571 0.47427484 1.4844066 1.3900899 -598.23987 0 465300 -598.23987 -598.23987 -0.56589818 0.873694 -1.6715762 -0.89981233 -598.23987 0 465400 -598.23987 -598.23987 -0.21871956 -0.74900358 0.48521951 -0.3923746 -598.23987 0 465500 -598.23987 -598.23987 -0.31665989 0.23634393 -1.4815178 0.29519416 -598.23987 0 465600 -598.23987 -598.23987 -0.00079841811 -0.23291853 0.13136891 0.09915436 -598.23987 0 465700 -598.23987 -598.23987 -0.013715733 -0.034579708 0.023292819 -0.02986031 -598.23987 0 465800 -598.23987 -598.23987 -0.023941332 -0.03505887 -0.010976986 -0.025788139 -598.23987 0 465900 -598.23987 -598.23987 -0.017180311 -0.018456752 -0.01219808 -0.020886101 -598.23987 0 466000 -598.23987 -598.23987 -0.0014215752 0.036129791 0.0068792988 -0.047273815 -598.23987 0 466058 -598.23987 -598.23987 0.007841932 0.013295187 0.0041881031 0.0060425058 -598.23987 0 Loop time of 2.17362 on 1 procs for 1139 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.220087017 -598.239872627 -598.239872627 Force two-norm initial, final = 4.37892 2.57742e-05 Force max component initial, final = 4.17933 2.25371e-05 Final line search alpha, max atom move = 1 2.25371e-05 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6552 | 1.6552 | 1.6552 | 0.0 | 76.15 Neigh | 0.22562 | 0.22562 | 0.22562 | 0.0 | 10.38 Comm | 0.074774 | 0.074774 | 0.074774 | 0.0 | 3.44 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.06 Other | | 0.2164 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466058 -597.9007 -597.9007 994.45202 -332.31419 362.50598 2953.1643 -597.9007 0 466100 -597.92718 -597.92718 10.389827 40.967313 16.180779 -25.97861 -597.92718 0 466200 -597.9283 -597.9283 -5.8490188 -8.209363 -11.047096 1.7094027 -597.9283 0 466300 -597.9284 -597.9284 0.30583105 0.41044196 0.64970719 -0.142656 -597.9284 0 466400 -597.92841 -597.92841 -0.99816793 -0.62498507 2.4068976 -4.7764163 -597.92841 0 466500 -597.92841 -597.92841 -0.046432972 -0.020981154 -0.072045515 -0.046272247 -597.92841 0 466600 -597.92841 -597.92841 0.0027798078 -0.0044917418 0.034917413 -0.022086248 -597.92841 0 466700 -597.92841 -597.92841 0.015154474 0.023903711 -0.0052542077 0.026813918 -597.92841 0 466792 -597.92841 -597.92841 0.00042632526 0.00047043728 0.00044274052 0.00036579799 -597.92841 0 Loop time of 1.56484 on 1 procs for 734 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.900700292 -597.928407781 -597.928407781 Force two-norm initial, final = 5.23215 3.64972e-06 Force max component initial, final = 5.00525 7.97752e-07 Final line search alpha, max atom move = 1 7.97752e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 72.20 Neigh | 0.207 | 0.207 | 0.207 | 0.0 | 13.23 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 4.27 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.1602 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466792 -597.72529 -597.72529 608.03457 135.31723 -96.146584 1784.9331 -597.72529 0 466800 -597.73222 -597.73222 -89.623189 -459.59922 334.75502 -144.02537 -597.73222 0 466900 -597.73562 -597.73562 33.442575 19.355327 57.780627 23.191772 -597.73562 0 467000 -597.73569 -597.73569 -0.096549844 -1.121388 -0.41143289 1.2431714 -597.73569 0 467100 -597.73569 -597.73569 2.1705922 2.5566715 2.5895594 1.3655456 -597.73569 0 467200 -597.73569 -597.73569 1.1997576 0.69362989 3.1280126 -0.22236985 -597.73569 0 467300 -597.73569 -597.73569 0.021004741 -0.14827844 0.018299212 0.19299346 -597.73569 0 467400 -597.73569 -597.73569 0.091190287 0.72044188 -0.1147949 -0.33207612 -597.73569 0 467500 -597.73569 -597.73569 -0.00021879219 0.0074134951 -0.0036336169 -0.0044362548 -597.73569 0 467600 -597.73569 -597.73569 0.0028662513 -0.0015975579 0.00057446305 0.0096218489 -597.73569 0 467700 -597.73569 -597.73569 4.7616616e-07 9.8924745e-06 -9.2726398e-06 8.0866376e-07 -597.73569 0 467800 -597.73569 -597.73569 -1.5354355e-08 -5.9894878e-08 5.7068872e-08 -4.3237058e-08 -597.73569 0 467840 -597.73569 -597.73569 1.2238784e-07 1.1536235e-07 6.0004366e-07 -3.4824249e-07 -597.73569 0 Loop time of 2.18439 on 1 procs for 1048 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.725286047 -597.735688782 -597.735688782 Force two-norm initial, final = 3.13441 1.19583e-09 Force max component initial, final = 3.0264 1.01767e-09 Final line search alpha, max atom move = 1 1.01767e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 79.39 Neigh | 0.1719 | 0.1719 | 0.1719 | 0.0 | 7.87 Comm | 0.078698 | 0.078698 | 0.078698 | 0.0 | 3.60 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.05 Other | | 0.1982 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467840 -597.37786 -597.37786 1049.5777 -328.86258 290.88935 3186.7063 -597.37786 0 467900 -597.40848 -597.40848 -258.90846 158.02372 -318.71274 -616.03635 -597.40848 0 468000 -597.40926 -597.40926 -6.6629341 20.799292 26.620493 -67.408586 -597.40926 0 468100 -597.40932 -597.40932 -0.70328702 -0.46211818 -0.9287829 -0.71895998 -597.40932 0 468200 -597.40933 -597.40933 -0.77158304 0.035830353 0.067116356 -2.4176958 -597.40933 0 468300 -597.40933 -597.40933 0.14263493 0.53802459 0.28535701 -0.39547682 -597.40933 0 468400 -597.40933 -597.40933 -0.035757399 -0.10271213 0.00079299386 -0.005353059 -597.40933 0 468500 -597.40933 -597.40933 -1.3032162e-05 0.00011076734 -0.00024122836 9.1364537e-05 -597.40933 0 468600 -597.40933 -597.40933 1.219302e-06 3.1601827e-06 4.7257595e-06 -4.2280363e-06 -597.40933 0 468700 -597.40933 -597.40933 -7.7134684e-09 -7.0960566e-09 -9.3184485e-09 -6.7259001e-09 -597.40933 0 468717 -597.40933 -597.40933 -1.8184967e-08 7.0921065e-09 -3.6406179e-08 -2.524083e-08 -597.40933 0 Loop time of 1.88454 on 1 procs for 877 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.377860118 -597.409326169 -597.409326169 Force two-norm initial, final = 5.623 7.9383e-11 Force max component initial, final = 5.40445 6.17649e-11 Final line search alpha, max atom move = 1 6.17649e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3122 | 1.3122 | 1.3122 | 0.0 | 69.63 Neigh | 0.2552 | 0.2552 | 0.2552 | 0.0 | 13.54 Comm | 0.076757 | 0.076757 | 0.076757 | 0.0 | 4.07 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.05 Other | | 0.2392 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 232 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468717 -597.08502 -597.08502 982.17913 -294.77322 262.49709 2978.8135 -597.08502 0 468800 -597.11164 -597.11164 2.3168636 3.7506312 -9.0892046 12.289164 -597.11164 0 468900 -597.11193 -597.11193 4.1695735 10.502894 11.905361 -9.8995347 -597.11193 0 469000 -597.11193 -597.11193 2.7343971 3.7008365 0.77960685 3.7227481 -597.11193 0 469100 -597.11193 -597.11193 0.28866745 -0.17155981 0.76845534 0.26910683 -597.11193 0 469200 -597.11193 -597.11193 -0.14169716 0.0024480466 -0.022541588 -0.40499794 -597.11193 0 469300 -597.11193 -597.11193 -0.017497101 0.03875725 -0.026231062 -0.065017491 -597.11193 0 469400 -597.11193 -597.11193 0.010513625 0.0096742935 0.019800051 0.0020665314 -597.11193 0 469500 -597.11193 -597.11193 8.8406326e-05 7.9022434e-05 8.6484081e-05 9.9712464e-05 -597.11193 0 469600 -597.11193 -597.11193 -2.2694542e-09 8.3348489e-08 3.046929e-08 -1.2062614e-07 -597.11193 0 469654 -597.11193 -597.11193 1.3396201e-07 1.2570536e-07 6.3852433e-08 2.1232823e-07 -597.11193 0 Loop time of 2.09272 on 1 procs for 937 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.085022359 -597.111932948 -597.111932948 Force two-norm initial, final = 5.24895 4.35262e-10 Force max component initial, final = 5.05402 3.60236e-10 Final line search alpha, max atom move = 1 3.60236e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 70.56 Neigh | 0.35084 | 0.35084 | 0.35084 | 0.0 | 16.76 Comm | 0.070435 | 0.070435 | 0.070435 | 0.0 | 3.37 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.05 Other | | 0.1937 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469654 -596.83401 -596.83401 852.21419 -262.64773 226.28975 2593.0006 -596.83401 0 469700 -596.85338 -596.85338 66.169705 144.739 -129.40811 183.17823 -596.85338 0 469800 -596.85451 -596.85451 2.3137666 4.0293254 1.6535056 1.2584686 -596.85451 0 469900 -596.85453 -596.85453 0.22468135 -2.0524097 -1.1454473 3.8719011 -596.85453 0 470000 -596.85453 -596.85453 -1.2081964 -0.069621855 -3.8962525 0.34128509 -596.85453 0 470100 -596.85453 -596.85453 -0.029037772 0.003671234 -0.04876612 -0.04201843 -596.85453 0 470200 -596.85453 -596.85453 0.00051481223 0.00069272739 0.00050200516 0.00034970416 -596.85453 0 470271 -596.85453 -596.85453 -0.00025289227 -0.00042005058 -0.00029633986 -4.2286386e-05 -596.85453 0 Loop time of 1.12519 on 1 procs for 617 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.83400769 -596.854528355 -596.854528355 Force two-norm initial, final = 4.56963 8.85138e-07 Force max component initial, final = 4.4012 7.13269e-07 Final line search alpha, max atom move = 1 7.13269e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76903 | 0.76903 | 0.76903 | 0.0 | 68.35 Neigh | 0.21665 | 0.21665 | 0.21665 | 0.0 | 19.25 Comm | 0.04442 | 0.04442 | 0.04442 | 0.0 | 3.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.09427 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 202 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470271 -596.62826 -596.62826 693.72255 -241.04465 178.54412 2143.6682 -596.62826 0 470300 -596.64105 -596.64105 3.4779261 69.975463 -72.673113 13.131428 -596.64105 0 470400 -596.64237 -596.64237 -4.2103601 2.2082031 -5.6342409 -9.2050424 -596.64237 0 470500 -596.64239 -596.64239 -2.8532679 -2.1108887 -1.3130453 -5.1358696 -596.64239 0 470600 -596.6424 -596.6424 -0.50210061 -1.1827163 -0.93740082 0.61381529 -596.6424 0 470700 -596.6424 -596.6424 0.00032573748 -0.092519675 0.12174258 -0.02824569 -596.6424 0 470795 -596.6424 -596.6424 -0.014001051 -0.01103321 -0.01357304 -0.017396903 -596.6424 0 Loop time of 1.01253 on 1 procs for 524 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.628262376 -596.642395475 -596.642395475 Force two-norm initial, final = 3.78036 4.61033e-05 Force max component initial, final = 3.63985 2.95388e-05 Final line search alpha, max atom move = 1 2.95388e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69722 | 0.69722 | 0.69722 | 0.0 | 68.86 Neigh | 0.18447 | 0.18447 | 0.18447 | 0.0 | 18.22 Comm | 0.037274 | 0.037274 | 0.037274 | 0.0 | 3.68 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.06 Other | | 0.09284 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470795 -596.46873 -596.46873 551.1784 -188.16296 142.94095 1698.7572 -596.46873 0 470800 -596.4736 -596.4736 -1735.5917 -1921.004 -1637.2706 -1648.5006 -596.4736 0 470900 -596.47739 -596.47739 -59.8856 -11.88907 -92.971997 -74.795734 -596.47739 0 471000 -596.47748 -596.47748 -0.61391189 10.138355 -13.635897 1.6558065 -596.47748 0 471100 -596.47748 -596.47748 -0.64288258 1.3290561 -3.8977465 0.64004265 -596.47748 0 471200 -596.47748 -596.47748 0.75537384 0.37322182 -0.20284885 2.0957486 -596.47748 0 471300 -596.47748 -596.47748 0.17336843 0.11511826 0.24778284 0.15720418 -596.47748 0 471400 -596.47748 -596.47748 -0.05205565 -0.010771191 -0.16773974 0.022343982 -596.47748 0 471500 -596.47748 -596.47748 0.014804732 0.027044704 0.022538133 -0.0051686415 -596.47748 0 471600 -596.47748 -596.47748 -0.0041867866 -0.017987873 0.016418486 -0.010990973 -596.47748 0 471700 -596.47748 -596.47748 -0.0011786016 -0.013989944 0.00037763312 0.010076506 -596.47748 0 471800 -596.47748 -596.47748 -0.00035899574 3.8606924e-05 0.00069302868 -0.0018086228 -596.47748 0 471900 -596.47748 -596.47748 -2.70916e-05 -2.5615889e-05 -2.7687842e-05 -2.7971069e-05 -596.47748 0 471963 -596.47748 -596.47748 -2.0190719e-07 -2.4443713e-07 -8.6912932e-08 -2.7437152e-07 -596.47748 0 Loop time of 2.07667 on 1 procs for 1168 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.468732793 -596.47747941 -596.47747941 Force two-norm initial, final = 2.99253 6.50086e-10 Force max component initial, final = 2.88529 4.66009e-10 Final line search alpha, max atom move = 1 4.66009e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5891 | 1.5891 | 1.5891 | 0.0 | 76.52 Neigh | 0.19908 | 0.19908 | 0.19908 | 0.0 | 9.59 Comm | 0.088513 | 0.088513 | 0.088513 | 0.0 | 4.26 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.06 Other | | 0.1985 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471963 -596.35525 -596.35525 374.19416 -156.6229 95.592247 1183.6131 -596.35525 0 472000 -596.3594 -596.3594 -43.897433 9.5853998 1.2669219 -142.54462 -596.3594 0 472100 -596.35966 -596.35966 -33.405342 -38.567809 -44.964833 -16.683385 -596.35966 0 472200 -596.35967 -596.35967 -0.8375421 -0.93048998 -1.1822025 -0.39993386 -596.35967 0 472300 -596.35967 -596.35967 -0.31257416 -0.35114106 -0.372608 -0.21397341 -596.35967 0 472400 -596.35967 -596.35967 0.037722477 0.048243406 -0.0010659901 0.065990016 -596.35967 0 472500 -596.35967 -596.35967 0.00061540359 0.00089978959 -0.0010570417 0.0020034629 -596.35967 0 472600 -596.35967 -596.35967 0.00024807174 -0.0016312767 0.00038349735 0.0019919946 -596.35967 0 472700 -596.35967 -596.35967 2.3214242e-05 -1.1739932e-05 -3.706994e-05 0.0001184526 -596.35967 0 472771 -596.35967 -596.35967 -1.2586204e-08 -4.0828152e-08 6.3180579e-09 -3.2485173e-09 -596.35967 0 Loop time of 1.42373 on 1 procs for 808 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.355248207 -596.359674759 -596.359674759 Force two-norm initial, final = 2.09146 7.2783e-11 Force max component initial, final = 2.01083 6.93763e-11 Final line search alpha, max atom move = 1 6.93763e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 72.88 Neigh | 0.18599 | 0.18599 | 0.18599 | 0.0 | 13.06 Comm | 0.063122 | 0.063122 | 0.063122 | 0.0 | 4.43 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.136 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472771 -596.28729 -596.28729 239.87983 -66.035974 62.501099 723.17437 -596.28729 0 472800 -596.28877 -596.28877 3.3910108 3.2718457 19.607397 -12.70621 -596.28877 0 472900 -596.28892 -596.28892 -4.4852616 -2.1660426 -10.274234 -1.0155083 -596.28892 0 473000 -596.28893 -596.28893 -0.27206319 -0.96914454 -0.2894023 0.44235726 -596.28893 0 473100 -596.28893 -596.28893 0.3775823 0.58607725 0.26823679 0.27843284 -596.28893 0 473200 -596.28893 -596.28893 0.75922105 0.62910324 1.3835746 0.26498535 -596.28893 0 473300 -596.28893 -596.28893 0.33457695 0.2310301 0.29602676 0.476674 -596.28893 0 473400 -596.28893 -596.28893 0.14536943 0.14044219 0.10792637 0.18773973 -596.28893 0 473500 -596.28893 -596.28893 -0.093939775 -0.0664077 -0.23981596 0.024404331 -596.28893 0 473600 -596.28893 -596.28893 -0.17366269 -0.42580543 -0.078101212 -0.017081427 -596.28893 0 473700 -596.28893 -596.28893 -0.1018234 0.063654105 -0.20250206 -0.16662225 -596.28893 0 473800 -596.28893 -596.28893 -0.0057342238 0.00028402762 -0.0099445769 -0.0075421222 -596.28893 0 473900 -596.28893 -596.28893 0.00033646683 0.0038864193 -0.0015311095 -0.0013459093 -596.28893 0 474000 -596.28893 -596.28893 6.7965345e-06 9.461877e-06 -2.3927021e-05 3.4854747e-05 -596.28893 0 474100 -596.28893 -596.28893 1.7129577e-07 -3.0276111e-07 3.2429727e-07 4.9235115e-07 -596.28893 0 474200 -596.28893 -596.28893 4.6843265e-08 1.317311e-07 1.4582306e-07 -1.3702436e-07 -596.28893 0 474238 -596.28893 -596.28893 -2.3226056e-08 -3.7914425e-08 4.3257717e-08 -7.502146e-08 -596.28893 0 Loop time of 3.79592 on 1 procs for 1467 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.287292781 -596.288932533 -596.288932533 Force two-norm initial, final = 1.27189 2.3236e-10 Force max component initial, final = 1.22881 1.27476e-10 Final line search alpha, max atom move = 1 1.27476e-10 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1873 | 3.1873 | 3.1873 | 0.0 | 83.97 Neigh | 0.11186 | 0.11186 | 0.11186 | 0.0 | 2.95 Comm | 0.09824 | 0.09824 | 0.09824 | 0.0 | 2.59 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.04 Other | | 0.3966 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474238 -596.26431 -596.26431 81.163912 -29.66618 26.039958 247.11796 -596.26431 0 474300 -596.2645 -596.2645 -1.3017753 0.44272782 5.8432645 -10.191318 -596.2645 0 474400 -596.2645 -596.2645 1.0914458 1.0214916 0.68281449 1.5700312 -596.2645 0 474500 -596.2645 -596.2645 0.029600808 -0.089886665 -0.17336512 0.35205421 -596.2645 0 474600 -596.2645 -596.2645 0.027954763 -0.44468726 0.63921327 -0.11066173 -596.2645 0 474700 -596.2645 -596.2645 -0.014446569 -0.13236557 0.10130503 -0.01227916 -596.2645 0 474800 -596.2645 -596.2645 -0.039378453 0.0012018884 -0.042684451 -0.076652797 -596.2645 0 474877 -596.2645 -596.2645 0.0029584225 0.018747457 0.00017909673 -0.010051287 -596.2645 0 Loop time of 1.16994 on 1 procs for 639 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.264305422 -596.264501584 -596.264501584 Force two-norm initial, final = 0.436658 4.34162e-05 Force max component initial, final = 0.419947 3.18604e-05 Final line search alpha, max atom move = 1 3.18604e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90939 | 0.90939 | 0.90939 | 0.0 | 77.73 Neigh | 0.093971 | 0.093971 | 0.093971 | 0.0 | 8.03 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 3.43 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.07 Other | | 0.1256 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474877 -596.28634 -596.28634 -73.879557 21.927033 -19.647035 -223.91867 -596.28634 0 474900 -596.28647 -596.28647 5.8207774 8.9263937 2.5635477 5.9723907 -596.28647 0 475000 -596.28649 -596.28649 -3.1650763 -1.720541 -5.4542967 -2.3203913 -596.28649 0 475100 -596.28649 -596.28649 -0.23848744 -0.32903572 -0.049684778 -0.33674183 -596.28649 0 475200 -596.28649 -596.28649 -0.25669877 -0.37704465 -0.28746519 -0.10558648 -596.28649 0 475269 -596.28649 -596.28649 0.013585219 -0.031624311 0.074495216 -0.0021152476 -596.28649 0 Loop time of 0.745663 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.286339726 -596.286493151 -596.286493151 Force two-norm initial, final = 0.393253 0.000154762 Force max component initial, final = 0.380537 0.000126596 Final line search alpha, max atom move = 1 0.000126596 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55376 | 0.55376 | 0.55376 | 0.0 | 74.26 Neigh | 0.086984 | 0.086984 | 0.086984 | 0.0 | 11.67 Comm | 0.029453 | 0.029453 | 0.029453 | 0.0 | 3.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.06 Other | | 0.0749 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475269 -596.35338 -596.35338 -204.98756 88.521506 -52.445066 -651.03912 -596.35338 0 475300 -596.35472 -596.35472 14.683328 3.0191096 24.530584 16.50029 -596.35472 0 475400 -596.35481 -596.35481 -0.061246673 -0.38476794 -0.36098417 0.56201209 -596.35481 0 475500 -596.35482 -596.35482 0.38280028 1.8116546 -0.27868803 -0.38456574 -596.35482 0 475600 -596.35482 -596.35482 0.24452605 0.51991135 -0.5462829 0.7599497 -596.35482 0 475700 -596.35482 -596.35482 -0.41754755 -0.76051246 -0.27604345 -0.21608674 -596.35482 0 475800 -596.35482 -596.35482 -0.0059898288 -0.0023842986 -0.031250149 0.015664961 -596.35482 0 475900 -596.35482 -596.35482 -0.00066646791 -0.01194872 -0.011302185 0.021251502 -596.35482 0 475944 -596.35482 -596.35482 -0.00030269435 -0.00074644235 -3.6739809e-05 -0.00012490088 -596.35482 0 Loop time of 1.19728 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.353383637 -596.354816561 -596.354816561 Force two-norm initial, final = 1.1508 1.53625e-06 Force max component initial, final = 1.10636 1.26835e-06 Final line search alpha, max atom move = 1 1.26835e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91936 | 0.91936 | 0.91936 | 0.0 | 76.79 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 9.21 Comm | 0.046229 | 0.046229 | 0.046229 | 0.0 | 3.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.1204 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475944 -596.4658 -596.4658 -355.17133 127.44085 -97.252088 -1095.7028 -596.4658 0 476000 -596.46959 -596.46959 -91.296393 -92.405335 -111.03508 -70.448764 -596.46959 0 476100 -596.46984 -596.46984 6.6336321 22.944114 3.1028761 -6.1460943 -596.46984 0 476200 -596.46986 -596.46986 1.5381395 1.3286474 1.7013362 1.5844349 -596.46986 0 476300 -596.46986 -596.46986 0.11312132 1.5251628 -0.45740013 -0.72839867 -596.46986 0 476400 -596.46986 -596.46986 -0.0062786592 -0.14055631 0.13528726 -0.013566928 -596.46986 0 476500 -596.46986 -596.46986 0.062881361 0.071478773 0.10921262 0.0079526866 -596.46986 0 476600 -596.46986 -596.46986 0.0016548856 0.0050989928 0.00083160285 -0.00096593904 -596.46986 0 476700 -596.46986 -596.46986 -3.2929211e-05 -5.9699181e-05 -1.1900198e-05 -2.7188253e-05 -596.46986 0 476800 -596.46986 -596.46986 2.5310023e-07 6.2229215e-07 -9.715153e-09 1.4672368e-07 -596.46986 0 476849 -596.46986 -596.46986 -2.0446614e-08 -3.2006874e-08 -1.8361187e-08 -1.097178e-08 -596.46986 0 Loop time of 1.68053 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.465802322 -596.469861384 -596.469861384 Force two-norm initial, final = 1.93228 6.90132e-11 Force max component initial, final = 1.86183 5.43759e-11 Final line search alpha, max atom move = 1 5.43759e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 71.76 Neigh | 0.24957 | 0.24957 | 0.24957 | 0.0 | 14.85 Comm | 0.067151 | 0.067151 | 0.067151 | 0.0 | 4.00 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.06 Other | | 0.1566 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 214 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476849 -596.62411 -596.62411 -483.99367 166.06861 -122.30854 -1495.7411 -596.62411 0 476900 -596.63162 -596.63162 26.435584 113.03858 21.665487 -55.397312 -596.63162 0 477000 -596.63196 -596.63196 4.0698805 5.5262844 1.3275732 5.3557839 -596.63196 0 477100 -596.63198 -596.63198 -0.69997368 0.85538437 -1.2720175 -1.6832879 -596.63198 0 477200 -596.63198 -596.63198 -0.0097973371 0.084552559 0.36937335 -0.48331792 -596.63198 0 477300 -596.63198 -596.63198 0.1396365 0.14669665 0.12526505 0.14694779 -596.63198 0 477400 -596.63198 -596.63198 0.040191437 0.029443846 0.02951497 0.061615496 -596.63198 0 477500 -596.63198 -596.63198 0.054265924 0.083777668 0.025369808 0.053650297 -596.63198 0 477600 -596.63198 -596.63198 0.016269803 -0.10407255 0.0070335277 0.14584843 -596.63198 0 477700 -596.63198 -596.63198 0.00015122041 -0.0020385078 0.0029003709 -0.00040820181 -596.63198 0 477800 -596.63198 -596.63198 1.0732737e-06 -3.8790091e-06 1.7680123e-06 5.330818e-06 -596.63198 0 477900 -596.63198 -596.63198 1.3229829e-06 1.5016894e-06 3.066595e-06 -5.9933568e-07 -596.63198 0 478000 -596.63198 -596.63198 3.1146833e-08 -1.216512e-07 3.2017851e-07 -1.0508681e-07 -596.63198 0 478082 -596.63198 -596.63198 -4.8569311e-09 7.3289578e-09 1.1029142e-08 -3.2928894e-08 -596.63198 0 Loop time of 2.11443 on 1 procs for 1233 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.624111686 -596.631976154 -596.631976154 Force two-norm initial, final = 2.6364 7.29706e-11 Force max component initial, final = 2.54114 5.59438e-11 Final line search alpha, max atom move = 1 5.59438e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6287 | 1.6287 | 1.6287 | 0.0 | 77.03 Neigh | 0.19454 | 0.19454 | 0.19454 | 0.0 | 9.20 Comm | 0.081039 | 0.081039 | 0.081039 | 0.0 | 3.83 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.06 Other | | 0.2085 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478082 -596.82868 -596.82868 -618.5723 190.76432 -158.19543 -1888.2858 -596.82868 0 478100 -596.83946 -596.83946 -5.3541212 -30.432988 -30.999029 45.369654 -596.83946 0 478200 -596.84135 -596.84135 -6.4795848 7.7788094 -6.9206968 -20.296867 -596.84135 0 478300 -596.8414 -596.8414 -0.93539594 -3.0329202 -3.4066558 3.6333882 -596.8414 0 478400 -596.8414 -596.8414 -0.044398415 -0.009980983 -0.069829374 -0.053384887 -596.8414 0 478500 -596.8414 -596.8414 0.009346794 0.061221444 -0.046057242 0.01287618 -596.8414 0 478550 -596.8414 -596.8414 0.0078063962 0.0099001582 0.01337931 0.00013972027 -596.8414 0 Loop time of 0.948029 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.828675612 -596.841403009 -596.841403009 Force two-norm initial, final = 3.32557 3.31642e-05 Force max component initial, final = 3.20726 2.27186e-05 Final line search alpha, max atom move = 1 2.27186e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61754 | 0.61754 | 0.61754 | 0.0 | 65.14 Neigh | 0.20965 | 0.20965 | 0.20965 | 0.0 | 22.11 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 4.22 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.08022 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 190 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478550 -597.07805 -597.07805 -731.02908 230.31146 -189.17834 -2234.2204 -597.07805 0 478600 -597.09515 -597.09515 7.1749185 19.761444 -4.0135714 5.7768828 -597.09515 0 478700 -597.09626 -597.09626 33.003883 42.829154 35.806053 20.376441 -597.09626 0 478800 -597.0963 -597.0963 2.3662665 -1.9998814 3.1578558 5.9408252 -597.0963 0 478900 -597.0963 -597.0963 -1.6685735 0.69601002 -2.1567615 -3.5449691 -597.0963 0 479000 -597.0963 -597.0963 0.28923459 -1.4390419 2.0378366 0.26890906 -597.0963 0 479100 -597.0963 -597.0963 0.0052141625 0.09690093 0.099024448 -0.18028289 -597.0963 0 479200 -597.0963 -597.0963 -0.0069144557 -0.0044221281 -0.01252486 -0.0037963795 -597.0963 0 479300 -597.0963 -597.0963 -0.0013753594 -0.0006654358 -0.0019876809 -0.0014729614 -597.0963 0 479400 -597.0963 -597.0963 1.2620511e-07 9.4945728e-08 1.7665603e-06 -1.4828907e-06 -597.0963 0 479492 -597.0963 -597.0963 1.5261236e-08 1.6313401e-08 2.0558332e-08 8.911976e-09 -597.0963 0 Loop time of 2.17214 on 1 procs for 942 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.078050769 -597.096302953 -597.096302953 Force two-norm initial, final = 3.93669 5.03496e-11 Force max component initial, final = 3.79368 3.48968e-11 Final line search alpha, max atom move = 1 3.48968e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 76.93 Neigh | 0.23738 | 0.23738 | 0.23738 | 0.0 | 10.93 Comm | 0.068072 | 0.068072 | 0.068072 | 0.0 | 3.13 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.05 Other | | 0.1945 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479492 -597.36779 -597.36779 -821.83638 251.46612 -208.63759 -2508.3377 -597.36779 0 479500 -597.38398 -597.38398 77.890516 -618.87932 270.8833 581.66757 -597.38398 0 479600 -597.39129 -597.39129 21.639733 73.916242 -35.046433 26.04939 -597.39129 0 479700 -597.39147 -597.39147 -0.57340275 -3.4741603 2.9600661 -1.2061141 -597.39147 0 479800 -597.39148 -597.39148 -0.20502158 -0.27613234 0.18432359 -0.52325599 -597.39148 0 479900 -597.39148 -597.39148 -0.10826538 -0.34546874 -0.41412439 0.434797 -597.39148 0 480000 -597.39148 -597.39148 -0.12022606 0.24623088 -0.56248449 -0.044424582 -597.39148 0 480100 -597.39148 -597.39148 0.050989813 -0.26823792 -0.35192579 0.77313315 -597.39148 0 480200 -597.39148 -597.39148 -0.014439636 0.089172038 0.51188879 -0.64437974 -597.39148 0 480226 -597.39148 -597.39148 0.03102921 0.021735076 0.045449404 0.025903152 -597.39148 0 Loop time of 1.40698 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.36778635 -597.391476523 -597.391476523 Force two-norm initial, final = 4.41983 0.000139052 Force max component initial, final = 4.25761 7.71182e-05 Final line search alpha, max atom move = 1 7.71182e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 71.55 Neigh | 0.21224 | 0.21224 | 0.21224 | 0.0 | 15.08 Comm | 0.055491 | 0.055491 | 0.055491 | 0.0 | 3.94 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1315 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 189 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480226 -597.68827 -597.68827 -894.39732 253.71662 -221.42042 -2715.4882 -597.68827 0 480300 -597.71536 -597.71536 42.485955 -31.697271 187.9726 -28.817463 -597.71536 0 480400 -597.71619 -597.71619 -8.1467384 -0.65496998 1.4719864 -25.257232 -597.71619 0 480500 -597.7162 -597.7162 -1.2614424 2.8583928 -5.3203186 -1.3224013 -597.7162 0 480600 -597.7162 -597.7162 -0.5470261 -0.045616144 -1.4516785 -0.14378364 -597.7162 0 480700 -597.7162 -597.7162 0.06275352 0.18652713 -0.028793623 0.03052705 -597.7162 0 480800 -597.7162 -597.7162 0.0028765133 0.033724625 -0.017089707 -0.0080053779 -597.7162 0 480900 -597.7162 -597.7162 -0.00038166251 -0.00061732428 -0.00079634326 0.00026868001 -597.7162 0 480988 -597.7162 -597.7162 -3.4122852e-07 -6.2863436e-07 4.6459787e-07 -8.5964906e-07 -597.7162 0 Loop time of 1.47037 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.688265408 -597.716204169 -597.716204169 Force two-norm initial, final = 4.77982 8.04591e-08 Force max component initial, final = 4.60739 1.99459e-08 Final line search alpha, max atom move = 1 1.99459e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 70.50 Neigh | 0.23975 | 0.23975 | 0.23975 | 0.0 | 16.31 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 3.96 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1347 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 212 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480988 -598.02046 -598.02046 -925.82553 226.17323 -272.6031 -2731.0467 -598.02046 0 481000 -598.04347 -598.04347 115.0901 180.60118 -50.517188 215.18631 -598.04347 0 481100 -598.04914 -598.04914 85.098147 94.806842 69.111207 91.376393 -598.04914 0 481200 -598.0492 -598.0492 -0.487887 -3.3676113 -1.143201 3.0471513 -598.0492 0 481300 -598.0492 -598.0492 -0.1397393 0.30080284 -1.3380655 0.61804481 -598.0492 0 481400 -598.0492 -598.0492 -0.42881784 1.2403774 -1.2572465 -1.2695845 -598.0492 0 481500 -598.0492 -598.0492 0.10424634 -0.14370262 -0.012337834 0.46877948 -598.0492 0 481600 -598.0492 -598.0492 0.032541405 0.064998169 -0.13681995 0.169446 -598.0492 0 481700 -598.0492 -598.0492 -0.021622275 -0.018505914 -0.03076607 -0.015594841 -598.0492 0 481800 -598.0492 -598.0492 0.032061877 0.046690141 0.010202026 0.039293465 -598.0492 0 481900 -598.0492 -598.0492 0.092031751 0.085607316 0.11861298 0.071874958 -598.0492 0 482000 -598.0492 -598.0492 0.00038654663 0.0012283303 -0.0018063873 0.0017376968 -598.0492 0 482100 -598.0492 -598.0492 0.0020516997 0.0022273375 0.002197223 0.0017305385 -598.0492 0 482200 -598.0492 -598.0492 8.3330714e-07 8.8392667e-08 1.3900734e-06 1.0214554e-06 -598.0492 0 482297 -598.0492 -598.0492 -1.7167126e-09 1.5497646e-08 -1.4653942e-08 -5.9938414e-09 -598.0492 0 Loop time of 2.79995 on 1 procs for 1309 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.0204624 -598.049204847 -598.049204847 Force two-norm initial, final = 4.81163 4.43102e-11 Force max component initial, final = 4.63182 2.62692e-11 Final line search alpha, max atom move = 1 2.62692e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0991 | 2.0991 | 2.0991 | 0.0 | 74.97 Neigh | 0.31359 | 0.31359 | 0.31359 | 0.0 | 11.20 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 3.79 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.06 Other | | 0.2793 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482297 -598.33091 -598.33091 -825.94787 214.5703 -238.70437 -2453.7095 -598.33091 0 482300 -598.33331 -598.33331 334.94149 -1215.9864 -15.099915 2235.9108 -598.33331 0 482400 -598.35451 -598.35451 -45.820936 52.713807 -127.80534 -62.371279 -598.35451 0 482500 -598.35473 -598.35473 1.5432101 2.5726524 2.9662593 -0.90928145 -598.35473 0 482600 -598.35473 -598.35473 0.029035034 -1.7245029 -0.36964471 2.1812527 -598.35473 0 482700 -598.35473 -598.35473 0.062555897 0.27174333 0.13066562 -0.21474125 -598.35473 0 482798 -598.35473 -598.35473 -0.035354774 0.028528028 -0.076770506 -0.057821844 -598.35473 0 Loop time of 1.27162 on 1 procs for 501 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.330914712 -598.354733775 -598.354733775 Force two-norm initial, final = 4.32727 0.000174896 Force max component initial, final = 4.15971 0.000130108 Final line search alpha, max atom move = 1 0.000130108 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84652 | 0.84652 | 0.84652 | 0.0 | 66.57 Neigh | 0.2623 | 0.2623 | 0.2623 | 0.0 | 20.63 Comm | 0.061624 | 0.061624 | 0.061624 | 0.0 | 4.85 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.1004 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482798 -598.57083 -598.57083 -625.27424 159.12622 -188.44397 -1846.505 -598.57083 0 482800 -598.57152 -598.57152 -247.70082 -379.78447 -348.7651 -14.552908 -598.57152 0 482900 -598.58408 -598.58408 -47.285416 -114.15989 17.485783 -45.182139 -598.58408 0 483000 -598.58421 -598.58421 1.4014776 1.1342345 0.68986148 2.3803368 -598.58421 0 483100 -598.58421 -598.58421 -0.30428813 -0.36027311 -0.38719544 -0.16539585 -598.58421 0 483200 -598.58421 -598.58421 0.33370794 -0.0040326107 0.60413665 0.4010198 -598.58421 0 483300 -598.58421 -598.58421 -0.17854055 -0.36249809 -0.045165458 -0.12795809 -598.58421 0 483400 -598.58421 -598.58421 -0.028967542 -0.048843077 0.04272845 -0.080788 -598.58421 0 483496 -598.58421 -598.58421 -0.010823597 -0.091070921 -0.040132971 0.0987331 -598.58421 0 Loop time of 1.73305 on 1 procs for 698 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.570829197 -598.584211177 -598.584211177 Force two-norm initial, final = 3.25877 0.000253951 Force max component initial, final = 3.12917 0.000167328 Final line search alpha, max atom move = 1 0.000167328 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 65.88 Neigh | 0.35958 | 0.35958 | 0.35958 | 0.0 | 20.75 Comm | 0.057444 | 0.057444 | 0.057444 | 0.0 | 3.31 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1732 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483496 -598.68392 -598.68392 -289.14018 83.142976 -101.27251 -849.291 -598.68392 0 483500 -598.68533 -598.68533 -87.272428 40.308082 625.11655 -927.24191 -598.68533 0 483600 -598.68664 -598.68664 -9.3686033 -39.806115 0.7628335 10.937471 -598.68664 0 483700 -598.68666 -598.68666 0.36858564 0.8252363 0.54146818 -0.26094754 -598.68666 0 483800 -598.68666 -598.68666 -1.1690234 -2.7142419 -0.049639217 -0.74318912 -598.68666 0 483900 -598.68666 -598.68666 -0.68940342 -1.0965867 -0.72883503 -0.24278851 -598.68666 0 483989 -598.68666 -598.68666 -0.010306901 -0.023396144 -0.027181022 0.019656464 -598.68666 0 Loop time of 1.08205 on 1 procs for 493 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.683915768 -598.686659095 -598.686659095 Force two-norm initial, final = 1.50292 7.67853e-05 Force max component initial, final = 1.43887 4.60462e-05 Final line search alpha, max atom move = 1 4.60462e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76882 | 0.76882 | 0.76882 | 0.0 | 71.05 Neigh | 0.17353 | 0.17353 | 0.17353 | 0.0 | 16.04 Comm | 0.041616 | 0.041616 | 0.041616 | 0.0 | 3.85 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.09733 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483989 -598.63363 -598.63363 158.40997 8.0531707 21.012915 446.16381 -598.63363 0 484000 -598.63419 -598.63419 -59.834981 -91.834965 -77.453177 -10.216802 -598.63419 0 484100 -598.63433 -598.63433 1.151527 -9.3358743 -5.6067352 18.397191 -598.63433 0 484200 -598.63434 -598.63434 -0.067873301 -1.0911756 0.40873596 0.47881973 -598.63434 0 484300 -598.63434 -598.63434 -0.14571668 -0.027393769 -0.65796264 0.24820637 -598.63434 0 484400 -598.63434 -598.63434 0.22755647 0.21419678 0.099775856 0.36869679 -598.63434 0 484500 -598.63434 -598.63434 -0.00086314606 -0.0058925955 -0.0047645792 0.0080677366 -598.63434 0 484600 -598.63434 -598.63434 -0.0027691909 0.00083189076 -0.014868367 0.0057289039 -598.63434 0 484700 -598.63434 -598.63434 0.0035381274 0.0035205077 0.0036470089 0.0034468656 -598.63434 0 484800 -598.63434 -598.63434 -0.0001364142 0.00050115699 2.729266e-05 -0.00093769224 -598.63434 0 484833 -598.63434 -598.63434 1.4435997e-06 1.4189664e-06 1.4832715e-06 1.4285611e-06 -598.63434 0 Loop time of 1.70484 on 1 procs for 844 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.633629644 -598.634340386 -598.634340386 Force two-norm initial, final = 0.781368 3.57204e-08 Force max component initial, final = 0.755802 8.86161e-09 Final line search alpha, max atom move = 1 8.86161e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 78.29 Neigh | 0.13054 | 0.13054 | 0.13054 | 0.0 | 7.66 Comm | 0.060343 | 0.060343 | 0.060343 | 0.0 | 3.54 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.06 Other | | 0.1779 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484833 -598.42994 -598.42994 581.6495 -105.98331 136.00215 1714.9297 -598.42994 0 484900 -598.4398 -598.4398 -12.510458 -6.029594 -0.11860905 -31.383172 -598.4398 0 485000 -598.44014 -598.44014 -1.4341022 -4.4313871 6.1696507 -6.0405703 -598.44014 0 485100 -598.44014 -598.44014 -0.095364063 -0.23437859 -0.67011625 0.61840265 -598.44014 0 485200 -598.44014 -598.44014 0.03404921 0.072116221 0.015457019 0.014574389 -598.44014 0 485300 -598.44014 -598.44014 -0.020031693 -0.22821781 0.25287836 -0.084755632 -598.44014 0 485400 -598.44014 -598.44014 0.004123679 0.01859204 -0.041120934 0.034899931 -598.44014 0 485500 -598.44014 -598.44014 3.9492436e-05 -0.00093836653 0.002251435 -0.0011945912 -598.44014 0 485600 -598.44014 -598.44014 6.493368e-06 -5.7407296e-05 -6.8441353e-05 0.00014532875 -598.44014 0 485682 -598.44014 -598.44014 -2.3044186e-08 -3.5236201e-08 -4.0307205e-10 -3.3493284e-08 -598.44014 0 Loop time of 1.97708 on 1 procs for 849 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.429935031 -598.440143742 -598.440143742 Force two-norm initial, final = 3.01654 1.14212e-10 Force max component initial, final = 2.90527 5.9713e-11 Final line search alpha, max atom move = 1 5.9713e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5116 | 1.5116 | 1.5116 | 0.0 | 76.45 Neigh | 0.208 | 0.208 | 0.208 | 0.0 | 10.52 Comm | 0.087807 | 0.087807 | 0.087807 | 0.0 | 4.44 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.1685 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485682 -598.12559 -598.12559 913.98023 -192.83595 227.23628 2707.5404 -598.12559 0 485700 -598.14585 -598.14585 135.98257 -15.583843 272.48615 151.04539 -598.14585 0 485800 -598.14926 -598.14926 -17.579447 -43.512152 0.31365649 -9.539846 -598.14926 0 485900 -598.14931 -598.14931 -4.738893 -4.0015298 -4.8527722 -5.3623769 -598.14931 0 486000 -598.14931 -598.14931 -3.545036 -7.1871872 -1.0849551 -2.3629657 -598.14931 0 486100 -598.14931 -598.14931 -0.15084266 0.042603471 0.014680528 -0.50981199 -598.14931 0 486200 -598.14931 -598.14931 0.020445082 0.06912762 0.018872694 -0.026665068 -598.14931 0 486300 -598.14931 -598.14931 0.007567262 0.0085388549 0.036242449 -0.022079518 -598.14931 0 486400 -598.14931 -598.14931 0.00014785319 0.0013114971 -0.0014487843 0.00058084676 -598.14931 0 486500 -598.14931 -598.14931 2.4916433e-06 3.3430973e-06 -4.5359194e-07 4.5854246e-06 -598.14931 0 486600 -598.14931 -598.14931 1.2533513e-08 -1.7209106e-08 -4.2681585e-08 9.7491231e-08 -598.14931 0 486700 -598.14931 -598.14931 9.9444091e-09 2.0231664e-08 2.0044404e-08 -1.044284e-08 -598.14931 0 486733 -598.14931 -598.14931 -9.6147421e-09 -9.7902609e-09 -6.1122315e-09 -1.2941734e-08 -598.14931 0 Loop time of 2.27503 on 1 procs for 1051 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.125585426 -598.149312408 -598.149312408 Force two-norm initial, final = 4.76288 3.49845e-11 Force max component initial, final = 4.58787 2.19278e-11 Final line search alpha, max atom move = 1 2.19278e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7766 | 1.7766 | 1.7766 | 0.0 | 78.09 Neigh | 0.21277 | 0.21277 | 0.21277 | 0.0 | 9.35 Comm | 0.0781 | 0.0781 | 0.0781 | 0.0 | 3.43 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.06 Other | | 0.2059 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486733 -597.78134 -597.78134 1084.7729 -232.06506 266.72945 3219.6542 -597.78134 0 486800 -597.81278 -597.81278 14.705024 -0.19486125 -54.469229 98.779163 -597.81278 0 486900 -597.81385 -597.81385 -7.1608903 -0.37900267 -19.144972 -1.9586963 -597.81385 0 487000 -597.81385 -597.81385 -8.4870029 -6.6497591 -7.7892246 -11.022025 -597.81385 0 487100 -597.81386 -597.81386 0.028631314 -0.17295909 0.066189821 0.19266321 -597.81386 0 487195 -597.81386 -597.81386 0.0029770116 0.004432243 -0.00050187684 0.0050006685 -597.81386 0 Loop time of 1.02864 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.781336037 -597.813856649 -597.813856649 Force two-norm initial, final = 5.66284 1.42772e-05 Force max component initial, final = 5.45751 8.47589e-06 Final line search alpha, max atom move = 1 8.47589e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67271 | 0.67271 | 0.67271 | 0.0 | 65.40 Neigh | 0.22185 | 0.22185 | 0.22185 | 0.0 | 21.57 Comm | 0.042276 | 0.042276 | 0.042276 | 0.0 | 4.11 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.09113 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 177 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487195 -597.4408 -597.4408 1102.9644 -289.60979 278.92939 3319.5737 -597.4408 0 487200 -597.46084 -597.46084 -3050.8978 -3395.248 -2786.765 -2970.6803 -597.46084 0 487300 -597.47446 -597.47446 9.0813114 46.970184 -73.896196 54.169946 -597.47446 0 487400 -597.47469 -597.47469 17.208804 55.467408 14.795696 -18.636691 -597.47469 0 487500 -597.47472 -597.47472 -1.7862138 -8.6930812 -0.15590397 3.4903438 -597.47472 0 487600 -597.47472 -597.47472 1.1269338 0.32136811 3.8599827 -0.8005496 -597.47472 0 487700 -597.47472 -597.47472 -0.10199918 -0.042008422 -0.22512038 -0.038868731 -597.47472 0 487800 -597.47472 -597.47472 -0.037636874 0.37832625 -0.26013375 -0.23110312 -597.47472 0 487900 -597.47472 -597.47472 0.0032379027 0.00087053569 0.0056283088 0.0032148636 -597.47472 0 488000 -597.47472 -597.47472 -0.0010097991 -0.0011192425 9.9424227e-05 -0.002009579 -597.47472 0 488017 -597.47472 -597.47472 0.0071511849 -0.0042238848 0.01161299 0.014064449 -597.47472 0 Loop time of 1.91436 on 1 procs for 822 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.440797835 -597.474719185 -597.474719185 Force two-norm initial, final = 5.84502 3.23225e-05 Force max component initial, final = 5.62923 2.38488e-05 Final line search alpha, max atom move = 1 2.38488e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3449 | 1.3449 | 1.3449 | 0.0 | 70.25 Neigh | 0.30901 | 0.30901 | 0.30901 | 0.0 | 16.14 Comm | 0.06966 | 0.06966 | 0.06966 | 0.0 | 3.64 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.1895 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488017 -597.12835 -597.12835 1050.5426 -282.09382 253.22556 3180.496 -597.12835 0 488100 -597.15793 -597.15793 -19.271262 -41.508923 17.347652 -33.652515 -597.15793 0 488200 -597.15872 -597.15872 -2.5131436 -2.1485203 -6.9649993 1.5740887 -597.15872 0 488300 -597.15873 -597.15873 0.94969535 2.3321755 1.059659 -0.5427484 -597.15873 0 488400 -597.15873 -597.15873 -0.37250299 -2.316784 0.83451058 0.36476449 -597.15873 0 488500 -597.15873 -597.15873 -0.023967455 -0.20322262 0.049733562 0.081586693 -597.15873 0 488600 -597.15873 -597.15873 0.0038774786 0.025773288 -0.014434825 0.00029397332 -597.15873 0 488700 -597.15873 -597.15873 0.0016844163 -0.036250131 -0.002357762 0.043661142 -597.15873 0 488800 -597.15873 -597.15873 -0.0066975534 -0.0098242973 -0.016931885 0.0066635217 -597.15873 0 488900 -597.15873 -597.15873 0.00019040682 -0.00087399799 0.00032734308 0.0011178754 -597.15873 0 489000 -597.15873 -597.15873 2.0497488e-06 -1.4285025e-06 3.1455952e-06 4.4321537e-06 -597.15873 0 489100 -597.15873 -597.15873 -2.7088418e-07 -3.9913264e-08 -2.1042976e-09 -7.7063499e-07 -597.15873 0 Loop time of 2.21723 on 1 procs for 1083 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.128350566 -597.15872686 -597.15872686 Force two-norm initial, final = 5.59443 1.34205e-09 Force max component initial, final = 5.39573 1.30734e-09 Final line search alpha, max atom move = 1 1.30734e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 76.60 Neigh | 0.19973 | 0.19973 | 0.19973 | 0.0 | 9.01 Comm | 0.08027 | 0.08027 | 0.08027 | 0.0 | 3.62 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.06 Other | | 0.2372 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489100 -596.8565 -596.8565 915.28134 -280.52971 221.69533 2804.6784 -596.8565 0 489200 -596.88028 -596.88028 -5.9754949 -8.2908331 -9.5655505 -0.070101223 -596.88028 0 489300 -596.88044 -596.88044 1.0524735 -4.2563895 13.970277 -6.5564667 -596.88044 0 489400 -596.88045 -596.88045 0.54861464 1.5454809 3.4464825 -3.3461194 -596.88045 0 489500 -596.88045 -596.88045 0.14035632 -1.2955778 0.53646362 1.1801832 -596.88045 0 489600 -596.88045 -596.88045 -0.3498268 -0.24280717 -0.17556734 -0.63110588 -596.88045 0 489700 -596.88045 -596.88045 -0.00017800933 0.0026532865 -0.0028204024 -0.00036691215 -596.88045 0 489800 -596.88045 -596.88045 0.0001029577 7.6872923e-05 0.00010408651 0.00012791367 -596.88045 0 489900 -596.88045 -596.88045 -1.3411684e-07 -8.1530172e-08 -1.3057813e-07 -1.9024223e-07 -596.88045 0 489957 -596.88045 -596.88045 8.4778193e-09 1.3430143e-08 -1.0028618e-09 1.3006176e-08 -596.88045 0 Loop time of 1.83607 on 1 procs for 857 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.856498531 -596.880448624 -596.880448624 Force two-norm initial, final = 4.93981 4.72466e-11 Force max component initial, final = 4.7602 2.28045e-11 Final line search alpha, max atom move = 1 2.28045e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 72.42 Neigh | 0.23212 | 0.23212 | 0.23212 | 0.0 | 12.64 Comm | 0.075547 | 0.075547 | 0.075547 | 0.0 | 4.11 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.06 Other | | 0.1975 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489957 -596.62913 -596.62913 777.83381 -236.13891 186.60827 2383.0321 -596.62913 0 490000 -596.64527 -596.64527 -120.83822 -341.48948 107.08532 -128.11051 -596.64527 0 490100 -596.6464 -596.6464 56.479802 92.864433 68.811584 7.7633889 -596.6464 0 490200 -596.64643 -596.64643 0.9844825 -1.9160317 -0.030064854 4.899544 -596.64643 0 490300 -596.64644 -596.64644 0.062004549 0.071043077 0.049428507 0.065542062 -596.64644 0 490400 -596.64644 -596.64644 0.0038969916 0.012838405 0.028067176 -0.029214607 -596.64644 0 490500 -596.64644 -596.64644 -0.0039192152 -0.00010954486 -0.0076911523 -0.0039569483 -596.64644 0 490600 -596.64644 -596.64644 -5.7545178e-05 -2.8875406e-05 -9.9814063e-05 -4.3946066e-05 -596.64644 0 490700 -596.64644 -596.64644 8.5852686e-07 9.3379814e-07 7.8949588e-07 8.5228655e-07 -596.64644 0 490734 -596.64644 -596.64644 3.5094104e-07 2.8061535e-08 3.2182627e-07 7.0293531e-07 -596.64644 0 Loop time of 2.45553 on 1 procs for 777 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.629128717 -596.646435108 -596.646435108 Force two-norm initial, final = 4.19519 1.32147e-09 Force max component initial, final = 4.04612 1.19349e-09 Final line search alpha, max atom move = 1 1.19349e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 79.51 Neigh | 0.20471 | 0.20471 | 0.20471 | 0.0 | 8.34 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 5.20 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.04 Other | | 0.1696 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490734 -596.44796 -596.44796 627.34573 -203.14758 147.41582 1937.7689 -596.44796 0 490800 -596.45894 -596.45894 22.32493 -33.105033 -0.011481672 100.09131 -596.45894 0 490900 -596.45927 -596.45927 0.69411563 0.21759444 0.9058841 0.95886834 -596.45927 0 491000 -596.45927 -596.45927 -1.1206665 -2.964502 -0.1499513 -0.24754625 -596.45927 0 491100 -596.45928 -596.45928 -0.27662348 -0.3652968 -0.79908633 0.33451268 -596.45928 0 491200 -596.45928 -596.45928 -0.0079434573 -0.0087931277 -0.0054472715 -0.0095899728 -596.45928 0 491276 -596.45928 -596.45928 -0.019405262 -0.03070791 -0.001927326 -0.025580551 -596.45928 0 Loop time of 1.01364 on 1 procs for 542 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.447957981 -596.459275488 -596.459275488 Force two-norm initial, final = 3.40985 6.9858e-05 Force max component initial, final = 3.29123 5.21726e-05 Final line search alpha, max atom move = 1 5.21726e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70356 | 0.70356 | 0.70356 | 0.0 | 69.41 Neigh | 0.18529 | 0.18529 | 0.18529 | 0.0 | 18.28 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 3.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.06 Other | | 0.08446 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491276 -596.31292 -596.31292 452.31661 -170.08751 105.33213 1421.7052 -596.31292 0 491300 -596.31866 -596.31866 -19.81353 -18.584255 -28.576661 -12.279675 -596.31866 0 491400 -596.31922 -596.31922 14.687497 0.9579225 27.285748 15.818819 -596.31922 0 491500 -596.31925 -596.31925 3.6283053 3.6821795 8.776103 -1.5733665 -596.31925 0 491600 -596.31925 -596.31925 0.15978505 0.79346893 -0.13163533 -0.18247846 -596.31925 0 491700 -596.31925 -596.31925 -0.00039625873 -0.0018543165 -0.00070832519 0.0013738655 -596.31925 0 491800 -596.31925 -596.31925 -1.5885361e-05 -1.5915629e-05 -2.216494e-05 -9.5755127e-06 -596.31925 0 491899 -596.31925 -596.31925 1.7644738e-08 1.0411796e-08 5.4876664e-09 3.7034751e-08 -596.31925 0 Loop time of 1.16485 on 1 procs for 623 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.31291642 -596.319246752 -596.319246752 Force two-norm initial, final = 2.50717 8.70855e-11 Force max component initial, final = 2.41539 6.29195e-11 Final line search alpha, max atom move = 1 6.29195e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85517 | 0.85517 | 0.85517 | 0.0 | 73.41 Neigh | 0.13497 | 0.13497 | 0.13497 | 0.0 | 11.59 Comm | 0.057109 | 0.057109 | 0.057109 | 0.0 | 4.90 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.1168 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491899 -596.22326 -596.22326 302.66621 -119.3066 74.237519 953.06772 -596.22326 0 491900 -596.22341 -596.22341 -194.86812 -252.38305 -198.70301 -133.51831 -596.22341 0 492000 -596.22607 -596.22607 5.4397218 -0.9737384 10.49545 6.7974537 -596.22607 0 492100 -596.2261 -596.2261 0.73709377 1.3411804 -1.6816718 2.5517727 -596.2261 0 492200 -596.2261 -596.2261 -0.65755567 -0.9573738 -0.94819428 -0.067098921 -596.2261 0 492300 -596.2261 -596.2261 0.00032389382 0.0072238032 0.0029823571 -0.0092344789 -596.2261 0 492304 -596.2261 -596.2261 -0.00060252944 -0.0012415496 -0.002254734 0.0016886953 -596.2261 0 Loop time of 0.744902 on 1 procs for 405 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.22326129 -596.226097914 -596.226097914 Force two-norm initial, final = 1.6812 2.12633e-05 Force max component initial, final = 1.61954 3.83195e-06 Final line search alpha, max atom move = 1 3.83195e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51985 | 0.51985 | 0.51985 | 0.0 | 69.79 Neigh | 0.13512 | 0.13512 | 0.13512 | 0.0 | 18.14 Comm | 0.029598 | 0.029598 | 0.029598 | 0.0 | 3.97 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.05981 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492304 -596.17849 -596.17849 156.88614 -41.789639 35.778741 476.66931 -596.17849 0 492400 -596.17921 -596.17921 -0.88114341 -0.21411748 -3.255924 0.8266113 -596.17921 0 492500 -596.17922 -596.17922 2.7680401 0.64464454 2.8747087 4.784767 -596.17922 0 492600 -596.17922 -596.17922 -0.35507449 -0.47763631 -0.83958327 0.25199612 -596.17922 0 492700 -596.17922 -596.17922 -0.92080679 -1.1917616 -0.70908456 -0.86157417 -596.17922 0 492800 -596.17922 -596.17922 -0.012855514 -0.02091487 -0.0075615814 -0.010090092 -596.17922 0 492827 -596.17922 -596.17922 -0.0030494919 -0.0010621472 -0.00074527434 -0.0073410543 -596.17922 0 Loop time of 0.912362 on 1 procs for 523 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.17849125 -596.179216764 -596.179216764 Force two-norm initial, final = 0.83767 1.90102e-05 Force max component initial, final = 0.810117 1.24764e-05 Final line search alpha, max atom move = 1 1.24764e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70804 | 0.70804 | 0.70804 | 0.0 | 77.61 Neigh | 0.090703 | 0.090703 | 0.090703 | 0.0 | 9.94 Comm | 0.033043 | 0.033043 | 0.033043 | 0.0 | 3.62 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.07988 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492827 -596.17818 -596.17818 1.0365562 -4.9694796 4.5296085 3.5495398 -596.17818 0 492900 -596.17818 -596.17818 0.14647402 0.10380813 0.089716594 0.24589734 -596.17818 0 493000 -596.17818 -596.17818 0.050566824 0.063924376 -0.0040783889 0.091854485 -596.17818 0 493100 -596.17818 -596.17818 0.037322567 0.035169786 0.060231144 0.016566772 -596.17818 0 493186 -596.17818 -596.17818 0.00090297705 0.0056281257 0.0049990157 -0.0079182103 -596.17818 0 Loop time of 0.554511 on 1 procs for 359 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.178180741 -596.178181132 -596.178181132 Force two-norm initial, final = 0.0138787 2.05957e-05 Force max component initial, final = 0.00844644 1.34583e-05 Final line search alpha, max atom move = 1 1.34583e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48062 | 0.48062 | 0.48062 | 0.0 | 86.67 Neigh | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.32 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 3.27 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.08 Other | | 0.05351 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493186 -596.22253 -596.22253 -134.08727 62.215425 -31.899892 -432.57733 -596.22253 0 493200 -596.22306 -596.22306 -107.48261 -143.99804 -75.504419 -102.94537 -596.22306 0 493300 -596.22315 -596.22315 -2.1491828 -5.4235384 0.7559087 -1.7799186 -596.22315 0 493400 -596.22316 -596.22316 0.56224996 1.4549238 0.74703709 -0.51521097 -596.22316 0 493500 -596.22316 -596.22316 0.24590776 0.17799473 0.19553 0.36419854 -596.22316 0 493531 -596.22316 -596.22316 0.011811909 0.016241847 0.0073038326 0.011890048 -596.22316 0 Loop time of 0.648467 on 1 procs for 345 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.222534998 -596.223160983 -596.223160983 Force two-norm initial, final = 0.76506 5.08186e-05 Force max component initial, final = 0.735236 2.76036e-05 Final line search alpha, max atom move = 1 2.76036e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46268 | 0.46268 | 0.46268 | 0.0 | 71.35 Neigh | 0.093446 | 0.093446 | 0.093446 | 0.0 | 14.41 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 3.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.06 Other | | 0.06715 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493531 -596.31159 -596.31159 -276.71291 105.10379 -63.978577 -871.26393 -596.31159 0 493600 -596.31408 -596.31408 -31.804153 -51.062495 -16.030829 -28.319135 -596.31408 0 493700 -596.31416 -596.31416 -2.6153264 -4.5830709 -2.9895689 -0.27333933 -596.31416 0 493800 -596.31416 -596.31416 -0.23731245 -0.98521321 0.28380851 -0.010532666 -596.31416 0 493900 -596.31416 -596.31416 0.0095612477 0.016706918 0.0036808354 0.0082959899 -596.31416 0 494000 -596.31416 -596.31416 0.00018746514 -0.00066325696 -0.00018045076 0.0014061031 -596.31416 0 494100 -596.31416 -596.31416 3.3298277e-06 5.7423807e-06 1.0907423e-06 3.15636e-06 -596.31416 0 494139 -596.31416 -596.31416 -1.0577439e-05 -1.1058075e-05 -1.8513165e-05 -2.1610767e-06 -596.31416 0 Loop time of 1.03356 on 1 procs for 608 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.3115893 -596.314160972 -596.314160972 Force two-norm initial, final = 1.53614 3.73304e-08 Force max component initial, final = 1.48076 3.14601e-08 Final line search alpha, max atom move = 1 3.14601e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77415 | 0.77415 | 0.77415 | 0.0 | 74.90 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 10.39 Comm | 0.06291 | 0.06291 | 0.06291 | 0.0 | 6.09 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.08831 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494139 -596.44597 -596.44597 -424.41136 137.62306 -105.4097 -1305.4474 -596.44597 0 494200 -596.4516 -596.4516 -31.700206 -47.702861 72.173161 -119.57092 -596.4516 0 494300 -596.45178 -596.45178 -1.4807929 -1.3228911 -1.7756296 -1.343858 -596.45178 0 494400 -596.45179 -596.45179 -0.63653873 -2.6190617 -1.1923873 1.9018327 -596.45179 0 494500 -596.45179 -596.45179 -0.019746999 -0.4073356 0.2907233 0.057371303 -596.45179 0 494600 -596.45179 -596.45179 -0.003658633 -0.058105525 0.002065543 0.045064083 -596.45179 0 494700 -596.45179 -596.45179 -0.0069614637 -0.0041890737 0.032569403 -0.04926472 -596.45179 0 494800 -596.45179 -596.45179 0.022781834 0.0096952213 0.023140662 0.03550962 -596.45179 0 494899 -596.45179 -596.45179 -0.00035746131 0.00065951068 0.0014157489 -0.0031476435 -596.45179 0 Loop time of 1.4494 on 1 procs for 760 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.445966356 -596.45178861 -596.45178861 Force two-norm initial, final = 2.29831 1.28204e-05 Force max component initial, final = 2.21837 5.34886e-06 Final line search alpha, max atom move = 1 5.34886e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 73.65 Neigh | 0.21355 | 0.21355 | 0.21355 | 0.0 | 14.73 Comm | 0.052383 | 0.052383 | 0.052383 | 0.0 | 3.61 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.115 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 190 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494899 -596.62639 -596.62639 -547.94906 176.92796 -124.79043 -1695.9847 -596.62639 0 494900 -596.62686 -596.62686 246.93163 421.01006 309.32512 10.45969 -596.62686 0 495000 -596.63648 -596.63648 17.291435 5.4856079 2.7351876 43.653509 -596.63648 0 495100 -596.63658 -596.63658 5.5954873 9.5768765 9.2164189 -2.0068334 -596.63658 0 495200 -596.63658 -596.63658 -4.8964547 -7.3854321 -4.1354006 -3.1685315 -596.63658 0 495300 -596.63658 -596.63658 0.016763256 0.021792636 -0.0095240548 0.038021187 -596.63658 0 495400 -596.63658 -596.63658 0.0022559604 0.0081254781 -0.0095025398 0.008144943 -596.63658 0 495500 -596.63658 -596.63658 -0.00014478672 -0.002771907 0.0062958695 -0.0039583226 -596.63658 0 495600 -596.63658 -596.63658 -0.009432416 -0.0075278761 0.0036342528 -0.024403625 -596.63658 0 495699 -596.63658 -596.63658 9.6443404e-06 8.4107894e-05 9.1450083e-05 -0.00014662496 -596.63658 0 Loop time of 1.32316 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.626390182 -596.636580912 -596.636580912 Force two-norm initial, final = 2.98558 3.27046e-07 Force max component initial, final = 2.88141 2.49112e-07 Final line search alpha, max atom move = 1 2.49112e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.971 | 0.971 | 0.971 | 0.0 | 73.38 Neigh | 0.17913 | 0.17913 | 0.17913 | 0.0 | 13.54 Comm | 0.05314 | 0.05314 | 0.05314 | 0.0 | 4.02 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1189 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495699 -596.85291 -596.85291 -679.18381 200.2298 -161.46563 -2076.3156 -596.85291 0 495700 -596.85361 -596.85361 302.32888 517.79357 381.21323 7.9798393 -596.85361 0 495800 -596.86819 -596.86819 9.2467485 0.18809668 -5.8083372 33.360486 -596.86819 0 495900 -596.86843 -596.86843 -3.3167324 -0.092797995 -4.5341658 -5.3232335 -596.86843 0 496000 -596.86843 -596.86843 -6.0993494 -3.0245571 -5.5567281 -9.7167629 -596.86843 0 496100 -596.86843 -596.86843 -0.046642525 0.073329616 -0.49006713 0.27680994 -596.86843 0 496200 -596.86843 -596.86843 -0.051470848 -0.043423104 -0.082098074 -0.028891367 -596.86843 0 496300 -596.86843 -596.86843 0.0088593221 0.008038474 0.022363051 -0.0038235584 -596.86843 0 496400 -596.86843 -596.86843 -0.013186384 0.00043769042 -0.072801036 0.032804194 -596.86843 0 496500 -596.86843 -596.86843 0.0039083995 0.0039668277 0.0051611159 0.002597255 -596.86843 0 496600 -596.86843 -596.86843 1.729669e-05 1.7441679e-05 2.101087e-05 1.343752e-05 -596.86843 0 496660 -596.86843 -596.86843 2.4054327e-06 -1.1140419e-05 1.3515797e-05 4.8409195e-06 -596.86843 0 Loop time of 1.69326 on 1 procs for 961 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.852905578 -596.868430895 -596.868430895 Force two-norm initial, final = 3.65358 3.09427e-08 Force max component initial, final = 3.52661 2.29496e-08 Final line search alpha, max atom move = 1 2.29496e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 75.28 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 11.78 Comm | 0.062334 | 0.062334 | 0.062334 | 0.0 | 3.68 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.06 Other | | 0.1555 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496660 -597.12331 -597.12331 -786.27943 230.20856 -185.63754 -2403.4093 -597.12331 0 496700 -597.14314 -597.14314 85.201679 -103.77034 194.01237 165.36301 -597.14314 0 496800 -597.14457 -597.14457 11.322888 15.690799 -1.2447219 19.522585 -597.14457 0 496900 -597.14461 -597.14461 -0.17955072 -1.0209098 0.1421769 0.34008076 -597.14461 0 497000 -597.14462 -597.14462 -0.35248253 1.4702803 -0.14294621 -2.3847817 -597.14462 0 497100 -597.14462 -597.14462 0.074118651 0.097725112 0.099200471 0.025430368 -597.14462 0 497110 -597.14462 -597.14462 -0.0065516901 -0.11674536 0.034550307 0.062539983 -597.14462 0 Loop time of 0.864595 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.123306802 -597.144615647 -597.144615647 Force two-norm initial, final = 4.22968 0.000288967 Force max component initial, final = 4.08081 0.000198135 Final line search alpha, max atom move = 1 0.000198135 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55735 | 0.55735 | 0.55735 | 0.0 | 64.46 Neigh | 0.20024 | 0.20024 | 0.20024 | 0.0 | 23.16 Comm | 0.036852 | 0.036852 | 0.036852 | 0.0 | 4.26 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.05 Other | | 0.06957 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497110 -597.43182 -597.43182 -873.89694 239.22061 -199.45925 -2661.4522 -597.43182 0 497200 -597.45806 -597.45806 -12.006798 -14.438339 -18.18873 -3.3933251 -597.45806 0 497300 -597.45855 -597.45855 -5.8975708 -8.0597104 -5.9008567 -3.7321453 -597.45855 0 497400 -597.45859 -597.45859 -0.013662277 -0.3130947 0.31085742 -0.03874955 -597.45859 0 497500 -597.45859 -597.45859 -0.25566734 -1.6566291 -0.55474339 1.4443705 -597.45859 0 497600 -597.45859 -597.45859 0.3315126 0.25860074 0.01809597 0.71784109 -597.45859 0 497700 -597.45859 -597.45859 0.14711909 0.014144357 0.20525655 0.22195636 -597.45859 0 497800 -597.45859 -597.45859 0.14386532 0.13097499 0.25363977 0.046981189 -597.45859 0 497900 -597.45859 -597.45859 -0.0016021882 0.016525841 -0.010815758 -0.010516648 -597.45859 0 497916 -597.45859 -597.45859 0.0023309723 0.0042220965 0.0085825946 -0.0058117741 -597.45859 0 Loop time of 1.38672 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.431823157 -597.458588585 -597.458588585 Force two-norm initial, final = 4.68141 9.04007e-05 Force max component initial, final = 4.51721 1.80395e-05 Final line search alpha, max atom move = 1 1.80395e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95816 | 0.95816 | 0.95816 | 0.0 | 69.10 Neigh | 0.25648 | 0.25648 | 0.25648 | 0.0 | 18.50 Comm | 0.056264 | 0.056264 | 0.056264 | 0.0 | 4.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.1149 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 255 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497916 -597.76665 -597.76665 -923.28437 233.39866 -220.90048 -2782.3513 -597.76665 0 498000 -597.79611 -597.79611 -65.110959 -96.136534 -80.184523 -19.011819 -597.79611 0 498100 -597.79658 -597.79658 -1.5409424 -0.77759417 -2.0890631 -1.7561698 -597.79658 0 498200 -597.79659 -597.79659 -3.5155088 -2.6082807 1.6892539 -9.6274996 -597.79659 0 498300 -597.79659 -597.79659 0.060569053 0.12481404 0.039002715 0.017890407 -597.79659 0 498400 -597.79659 -597.79659 0.0055801889 0.0059927997 -0.06404711 0.074794877 -597.79659 0 498500 -597.79659 -597.79659 -0.014510162 -0.017474078 -0.0070054733 -0.019050935 -597.79659 0 498600 -597.79659 -597.79659 -0.00041894403 -0.001908501 -0.00012048394 0.00077215282 -597.79659 0 498700 -597.79659 -597.79659 1.107577e-07 -2.2232007e-07 -1.7354971e-07 7.2814289e-07 -597.79659 0 498726 -597.79659 -597.79659 1.6714708e-08 2.0506895e-07 2.187616e-07 -3.7368643e-07 -597.79659 0 Loop time of 1.32427 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.766649321 -597.796589531 -597.796589531 Force two-norm initial, final = 4.89558 1.69454e-09 Force max component initial, final = 4.7204 6.3401e-10 Final line search alpha, max atom move = 1 6.3401e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97098 | 0.97098 | 0.97098 | 0.0 | 73.32 Neigh | 0.1815 | 0.1815 | 0.1815 | 0.0 | 13.71 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 3.98 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.118 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498726 -598.10396 -598.10396 -915.53984 204.49869 -226.15301 -2724.9652 -598.10396 0 498800 -598.13214 -598.13214 33.796573 -101.72633 82.767058 120.34899 -598.13214 0 498900 -598.13298 -598.13298 6.7789571 -4.600658 22.325012 2.6125175 -598.13298 0 499000 -598.13302 -598.13302 -3.1734547 0.32575117 -5.3131771 -4.5329381 -598.13302 0 499100 -598.13302 -598.13302 0.3741456 -1.1725817 6.3535204 -4.0585019 -598.13302 0 499200 -598.13303 -598.13303 -0.65441627 -0.21013398 -0.87780954 -0.87530528 -598.13303 0 499300 -598.13303 -598.13303 0.026729778 0.0064178285 0.032641662 0.041129845 -598.13303 0 499400 -598.13303 -598.13303 -0.015462015 0.0020047331 -0.020116752 -0.028274028 -598.13303 0 499500 -598.13303 -598.13303 0.0075268585 0.0031086657 0.013728255 0.0057436543 -598.13303 0 499600 -598.13303 -598.13303 2.4175773e-05 1.5852572e-05 2.2549641e-05 3.4125106e-05 -598.13303 0 499644 -598.13303 -598.13303 9.6605385e-07 1.1851456e-06 1.0540907e-06 6.5892528e-07 -598.13303 0 Loop time of 1.54295 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.103959359 -598.133026291 -598.133026291 Force two-norm initial, final = 4.79348 2.92575e-09 Force max component initial, final = 4.62102 2.00866e-09 Final line search alpha, max atom move = 1 2.00866e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 72.42 Neigh | 0.22284 | 0.22284 | 0.22284 | 0.0 | 14.44 Comm | 0.062523 | 0.062523 | 0.062523 | 0.0 | 4.05 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.139 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 234 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499644 -598.40512 -598.40512 -807.23419 156.509 -193.92329 -2384.2883 -598.40512 0 499700 -598.42619 -598.42619 -23.65056 8.4358524 -61.485072 -17.902461 -598.42619 0 499800 -598.42716 -598.42716 10.5763 10.704487 -16.447308 37.471722 -598.42716 0 499900 -598.42717 -598.42717 2.9165465 1.4321419 3.1268996 4.190598 -598.42717 0 500000 -598.42717 -598.42717 0.07849493 -0.35736029 0.81931072 -0.22646564 -598.42717 0 500100 -598.42717 -598.42717 -0.001936821 -0.003974909 -0.0016158084 -0.00021974563 -598.42717 0 500200 -598.42717 -598.42717 -5.0329135e-05 -9.8300505e-05 7.8036581e-05 -0.00013072348 -598.42717 0 500228 -598.42717 -598.42717 -1.0990147e-05 2.1238992e-05 -0.00023495751 0.00018074808 -598.42717 0 Loop time of 1.8251 on 1 procs for 584 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.405120162 -598.42716891 -598.42716891 Force two-norm initial, final = 4.19041 5.12767e-07 Force max component initial, final = 4.0416 3.98162e-07 Final line search alpha, max atom move = 1 3.98162e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3048 | 1.3048 | 1.3048 | 0.0 | 71.49 Neigh | 0.2242 | 0.2242 | 0.2242 | 0.0 | 12.28 Comm | 0.07488 | 0.07488 | 0.07488 | 0.0 | 4.10 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.04 Other | | 0.2205 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500228 -598.61711 -598.61711 -554.47578 89.271291 -127.70044 -1624.9982 -598.61711 0 500300 -598.627 -598.627 -25.330469 -36.060573 32.671355 -72.60219 -598.627 0 500400 -598.62732 -598.62732 7.7558849 -25.907371 30.848048 18.326977 -598.62732 0 500500 -598.62734 -598.62734 -5.2089832 -9.2589199 -5.2376406 -1.130389 -598.62734 0 500600 -598.62734 -598.62734 0.58040514 1.4397888 0.082169865 0.2192568 -598.62734 0 500700 -598.62734 -598.62734 0.5555981 0.41669368 0.83183442 0.4182662 -598.62734 0 500800 -598.62734 -598.62734 0.54230912 -0.14626494 0.91356591 0.8596264 -598.62734 0 500900 -598.62734 -598.62734 -0.063729962 -0.14291418 0.078830652 -0.12710636 -598.62734 0 501000 -598.62734 -598.62734 -0.038076308 -0.05156758 0.38725965 -0.44992099 -598.62734 0 501100 -598.62734 -598.62734 0.014218454 0.065545537 -0.013516015 -0.009374161 -598.62734 0 501200 -598.62734 -598.62734 0.30172937 0.32533485 0.24302161 0.33683166 -598.62734 0 501300 -598.62734 -598.62734 -0.12767391 -0.14533398 -0.097776572 -0.13991117 -598.62734 0 501400 -598.62734 -598.62734 0.008978927 0.0083797018 0.0098088376 0.0087482415 -598.62734 0 501500 -598.62734 -598.62734 -5.5205437e-07 2.1080263e-05 1.7454129e-06 -2.4481839e-05 -598.62734 0 501525 -598.62734 -598.62734 -0.00012482894 -0.00022021059 -3.6442811e-05 -0.00011783342 -598.62734 0 Loop time of 2.56864 on 1 procs for 1297 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.617110812 -598.627338411 -598.627338411 Force two-norm initial, final = 2.85566 4.28823e-07 Force max component initial, final = 2.75357 3.73023e-07 Final line search alpha, max atom move = 1 3.73023e-07 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9161 | 1.9161 | 1.9161 | 0.0 | 74.60 Neigh | 0.27106 | 0.27106 | 0.27106 | 0.0 | 10.55 Comm | 0.09804 | 0.09804 | 0.09804 | 0.0 | 3.82 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.05 Other | | 0.2817 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501525 -598.68636 -598.68636 -172.55599 7.1124514 -23.697936 -501.08248 -598.68636 0 501600 -598.68729 -598.68729 -1.4082355 0.81777473 -2.003356 -3.0391251 -598.68729 0 501700 -598.6873 -598.6873 0.42611143 1.2585886 0.042921136 -0.023175488 -598.6873 0 501800 -598.6873 -598.6873 -0.011213829 0.17737839 -0.091599323 -0.11942055 -598.6873 0 501900 -598.6873 -598.6873 0.0035919912 0.0034861078 -0.00040991781 0.0076997837 -598.6873 0 502000 -598.6873 -598.6873 -0.006463217 -0.0027619238 -0.012213395 -0.004414332 -598.6873 0 502100 -598.6873 -598.6873 -9.2024127e-05 -0.00028025668 2.7243241e-05 -2.3058944e-05 -598.6873 0 502163 -598.6873 -598.6873 4.154558e-06 4.2579497e-06 9.8522178e-06 -1.6464933e-06 -598.6873 0 Loop time of 1.05874 on 1 procs for 638 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.686358433 -598.687301323 -598.687301323 Force two-norm initial, final = 0.878121 1.91972e-08 Force max component initial, final = 0.848891 1.66898e-08 Final line search alpha, max atom move = 1 1.66898e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81681 | 0.81681 | 0.81681 | 0.0 | 77.15 Neigh | 0.099488 | 0.099488 | 0.099488 | 0.0 | 9.40 Comm | 0.040035 | 0.040035 | 0.040035 | 0.0 | 3.78 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.1015 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502163 -598.58984 -598.58984 285.32706 -72.38326 103.67314 824.69128 -598.58984 0 502200 -598.59211 -598.59211 17.698637 30.549582 13.285033 9.2612965 -598.59211 0 502300 -598.59225 -598.59225 -5.8627418 -4.8261572 -2.8353865 -9.9266816 -598.59225 0 502400 -598.59225 -598.59225 -2.2118044 -4.2319963 -2.5530668 0.14964975 -598.59225 0 502500 -598.59225 -598.59225 0.018884113 -0.07011788 -0.0071261977 0.13389642 -598.59225 0 502600 -598.59225 -598.59225 -0.00074613752 0.0031228822 -0.00058270439 -0.0047785903 -598.59225 0 502650 -598.59225 -598.59225 0.00052806588 -0.0098635298 0.0023801161 0.0090676113 -598.59225 0 Loop time of 0.868637 on 1 procs for 487 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.589836134 -598.592249759 -598.592249759 Force two-norm initial, final = 1.45876 2.32566e-05 Force max component initial, final = 1.39703 1.67116e-05 Final line search alpha, max atom move = 1 1.67116e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64155 | 0.64155 | 0.64155 | 0.0 | 73.86 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 12.92 Comm | 0.03393 | 0.03393 | 0.03393 | 0.0 | 3.91 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.06 Other | | 0.08027 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502650 -598.3542 -598.3542 675.83929 -188.81595 211.07681 2005.257 -598.3542 0 502700 -598.36743 -598.36743 107.86349 190.73162 -54.234618 187.09346 -598.36743 0 502800 -598.36791 -598.36791 -2.4895931 -4.5882961 -1.0401366 -1.8403465 -598.36791 0 502900 -598.36793 -598.36793 -0.67939834 -2.2470163 0.27951828 -0.070696988 -598.36793 0 503000 -598.36793 -598.36793 0.0029413107 -0.032379731 -0.041433009 0.082636673 -598.36793 0 503100 -598.36793 -598.36793 -0.18103718 -0.22011392 0.23421637 -0.55721397 -598.36793 0 503200 -598.36793 -598.36793 -0.011951536 -0.0054127243 -0.01471149 -0.015730395 -598.36793 0 503232 -598.36793 -598.36793 -0.0023695025 -0.0012339545 -0.0038168748 -0.0020576783 -598.36793 0 Loop time of 1.0035 on 1 procs for 582 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.354196066 -598.367933206 -598.367933206 Force two-norm initial, final = 3.54325 8.82598e-06 Force max component initial, final = 3.39727 6.46772e-06 Final line search alpha, max atom move = 1 6.46772e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71929 | 0.71929 | 0.71929 | 0.0 | 71.68 Neigh | 0.16019 | 0.16019 | 0.16019 | 0.0 | 15.96 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 3.86 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.08452 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 163 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503232 -598.03886 -598.03886 966.57662 -237.54943 277.86831 2859.411 -598.03886 0 503300 -598.06384 -598.06384 33.668288 120.75036 -71.030455 51.284958 -598.06384 0 503400 -598.06491 -598.06491 -5.8878535 -2.8134718 -10.138567 -4.7115214 -598.06491 0 503500 -598.06493 -598.06493 1.557155 -0.32943582 3.1152535 1.8856473 -598.06493 0 503600 -598.06493 -598.06493 0.096954106 -1.797518 2.3039677 -0.21558741 -598.06493 0 503700 -598.06493 -598.06493 -0.21285636 -1.4079832 1.7051083 -0.93569417 -598.06493 0 503800 -598.06493 -598.06493 -0.0030864677 -0.0012884334 -0.0031268016 -0.0048441681 -598.06493 0 503818 -598.06493 -598.06493 -0.0096809295 -0.014096409 -0.013472292 -0.0014740876 -598.06493 0 Loop time of 1.01477 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.038861565 -598.064930003 -598.064930003 Force two-norm initial, final = 5.03852 3.70038e-05 Force max component initial, final = 4.84561 2.39002e-05 Final line search alpha, max atom move = 1 2.39002e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70958 | 0.70958 | 0.70958 | 0.0 | 69.93 Neigh | 0.17601 | 0.17601 | 0.17601 | 0.0 | 17.34 Comm | 0.04032 | 0.04032 | 0.04032 | 0.0 | 3.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.08809 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503818 -597.70021 -597.70021 1083.7674 -270.55925 309.91208 3211.9494 -597.70021 0 503900 -597.73186 -597.73186 37.116837 285.95493 -70.088869 -104.51555 -597.73186 0 504000 -597.73234 -597.73234 -3.6840159 0.76698973 -7.5012697 -4.3177679 -597.73234 0 504100 -597.73235 -597.73235 1.6293292 3.3052341 -0.96139479 2.5441484 -597.73235 0 504200 -597.73235 -597.73235 0.72887674 0.64702761 -1.0093221 2.5489247 -597.73235 0 504300 -597.73235 -597.73235 -0.020932511 -0.15326082 0.079669884 0.0107934 -597.73235 0 504400 -597.73235 -597.73235 -0.073831947 -0.078014258 -0.0045903704 -0.13889121 -597.73235 0 504500 -597.73235 -597.73235 -0.061993116 -0.34104251 0.030892937 0.12417022 -597.73235 0 504600 -597.73235 -597.73235 0.00037691769 0.0007078422 0.0014639584 -0.0010410475 -597.73235 0 504700 -597.73235 -597.73235 -2.3651953e-05 0.00036463777 -0.00068656915 0.00025097552 -597.73235 0 504800 -597.73235 -597.73235 1.8592304e-08 1.3512017e-06 6.2337875e-07 -1.9188036e-06 -597.73235 0 504900 -597.73235 -597.73235 -1.547923e-07 -1.6229662e-07 1.310658e-08 -3.1518687e-07 -597.73235 0 504966 -597.73235 -597.73235 5.4065525e-09 4.9033492e-09 1.5643575e-08 -4.3272671e-09 -597.73235 0 Loop time of 1.85214 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.700213253 -597.73235142 -597.73235142 Force two-norm initial, final = 5.65995 3.52786e-11 Force max component initial, final = 5.44501 2.65287e-11 Final line search alpha, max atom move = 1 2.65287e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 75.31 Neigh | 0.21652 | 0.21652 | 0.21652 | 0.0 | 11.69 Comm | 0.070002 | 0.070002 | 0.070002 | 0.0 | 3.78 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.06 Other | | 0.1693 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 211 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504966 -597.54288 -597.54288 560.91468 127.0582 -128.10809 1683.7939 -597.54288 0 505000 -597.55143 -597.55143 -10.0189 -297.60351 -88.446299 355.99311 -597.55143 0 505100 -597.55207 -597.55207 -11.31799 13.372126 -5.6719115 -41.654184 -597.55207 0 505200 -597.55211 -597.55211 4.3380556 2.8922957 -13.45525 23.577121 -597.55211 0 505300 -597.55211 -597.55211 -0.17508771 -0.30183698 0.80334141 -1.0267676 -597.55211 0 505400 -597.55211 -597.55211 -0.015674268 0.1884889 -0.092422481 -0.14308922 -597.55211 0 505500 -597.55211 -597.55211 -0.044528626 -0.0034287631 -0.036374167 -0.093782948 -597.55211 0 505600 -597.55211 -597.55211 -0.0078031762 -0.04078758 0.017885545 -0.00050749356 -597.55211 0 505700 -597.55211 -597.55211 7.3647053e-05 -0.00046138508 0.00047105114 0.0002112751 -597.55211 0 505800 -597.55211 -597.55211 -7.8873163e-06 -6.9258419e-06 -8.8725063e-06 -7.8636006e-06 -597.55211 0 505873 -597.55211 -597.55211 1.3276354e-08 1.3642845e-08 2.0069947e-08 6.1162689e-09 -597.55211 0 Loop time of 1.4762 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.542880254 -597.552109506 -597.552109506 Force two-norm initial, final = 2.96047 5.63331e-11 Force max component initial, final = 2.85562 3.40465e-11 Final line search alpha, max atom move = 1 3.40465e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 74.06 Neigh | 0.19236 | 0.19236 | 0.19236 | 0.0 | 13.03 Comm | 0.056864 | 0.056864 | 0.056864 | 0.0 | 3.85 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.06 Other | | 0.1326 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 188 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505873 -597.18514 -597.18514 1094.3048 -282.18116 246.02242 3319.0732 -597.18514 0 505900 -597.21529 -597.21529 154.10094 183.31693 114.01174 164.97416 -597.21529 0 506000 -597.21859 -597.21859 -34.955772 -61.574915 -40.448158 -2.8442427 -597.21859 0 506100 -597.21867 -597.21867 3.2112477 0.64618195 5.9849045 3.0026567 -597.21867 0 506200 -597.21867 -597.21867 0.26246494 0.1362971 0.1806244 0.47047331 -597.21867 0 506286 -597.21867 -597.21867 0.0056711084 0.0047602587 0.004980906 0.0072721604 -597.21867 0 Loop time of 0.81227 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.185135829 -597.218672899 -597.218672899 Force two-norm initial, final = 5.83755 2.60081e-05 Force max component initial, final = 5.63027 1.23355e-05 Final line search alpha, max atom move = 1 1.23355e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52092 | 0.52092 | 0.52092 | 0.0 | 64.13 Neigh | 0.19075 | 0.19075 | 0.19075 | 0.0 | 23.48 Comm | 0.033749 | 0.033749 | 0.033749 | 0.0 | 4.15 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.05 Other | | 0.06632 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506286 -596.89227 -596.89227 988.58644 -271.59513 215.14433 3022.2101 -596.89227 0 506300 -596.91467 -596.91467 241.00246 430.61509 -105.25306 397.64535 -596.91467 0 506400 -596.91973 -596.91973 28.769502 183.96446 17.741972 -115.39792 -596.91973 0 506500 -596.91988 -596.91988 -11.138061 -6.2705844 -13.347148 -13.79645 -596.91988 0 506600 -596.91989 -596.91989 -2.362544 -2.0570015 -1.9903513 -3.0402791 -596.91989 0 506700 -596.91989 -596.91989 -0.1263919 -0.13499003 -0.13433284 -0.10985284 -596.91989 0 506800 -596.91989 -596.91989 -0.0064021958 -0.0054732967 0.0053535431 -0.019086834 -596.91989 0 506851 -596.91989 -596.91989 -0.0021636971 0.0014374095 -0.00039072566 -0.007537775 -596.91989 0 Loop time of 1.05235 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.892268496 -596.919887877 -596.919887877 Force two-norm initial, final = 5.31501 2.24607e-05 Force max component initial, final = 5.12898 1.2792e-05 Final line search alpha, max atom move = 1 1.2792e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72798 | 0.72798 | 0.72798 | 0.0 | 69.18 Neigh | 0.18869 | 0.18869 | 0.18869 | 0.0 | 17.93 Comm | 0.042054 | 0.042054 | 0.042054 | 0.0 | 4.00 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.09287 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 188 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506851 -596.64336 -596.64336 853.20989 -242.71867 186.3738 2615.9745 -596.64336 0 506900 -596.66329 -596.66329 5.169975 31.882378 26.387749 -42.760202 -596.66329 0 507000 -596.66402 -596.66402 -26.314879 -76.514418 15.358375 -17.788596 -596.66402 0 507100 -596.66407 -596.66407 0.24857857 -0.93598614 0.32588185 1.35584 -596.66407 0 507200 -596.66407 -596.66407 0.83876479 2.0932368 -0.48714156 0.91019918 -596.66407 0 507300 -596.66407 -596.66407 -0.018119078 -0.024168977 -0.023282994 -0.0069052622 -596.66407 0 507400 -596.66407 -596.66407 -0.0041633102 -0.0034522909 -0.010120711 0.0010830709 -596.66407 0 507500 -596.66407 -596.66407 -0.00015220593 -0.00013353489 3.2768217e-05 -0.00035585112 -596.66407 0 507600 -596.66407 -596.66407 -5.708347e-08 -8.2981728e-08 -8.1490122e-08 -6.7785593e-09 -596.66407 0 507695 -596.66407 -596.66407 -1.8550913e-09 -1.6733783e-09 -3.8843052e-09 -7.5903842e-12 -596.66407 0 Loop time of 1.62174 on 1 procs for 844 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.643355791 -596.66407365 -596.66407365 Force two-norm initial, final = 4.60056 1.0936e-11 Force max component initial, final = 4.44139 6.59691e-12 Final line search alpha, max atom move = 1 6.59691e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 73.15 Neigh | 0.23154 | 0.23154 | 0.23154 | 0.0 | 14.28 Comm | 0.057743 | 0.057743 | 0.057743 | 0.0 | 3.56 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.145 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 224 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507695 -596.44051 -596.44051 703.89937 -219.36862 153.65294 2177.4138 -596.44051 0 507700 -596.44853 -596.44853 -2137.7535 -2336.1527 -2023.4723 -2053.6354 -596.44853 0 507800 -596.45455 -596.45455 21.356108 44.62857 -18.337537 37.777292 -596.45455 0 507900 -596.45471 -596.45471 4.9904698 -1.2838751 6.0259199 10.229365 -596.45471 0 508000 -596.45471 -596.45471 -0.68650776 0.14178878 -1.7022695 -0.49904256 -596.45471 0 508100 -596.45471 -596.45471 0.41725922 0.16910122 0.683427 0.39924943 -596.45471 0 508200 -596.45471 -596.45471 -0.0016183498 -0.0053510982 0.0016051832 -0.0011091345 -596.45471 0 508290 -596.45471 -596.45471 -1.5358259e-05 -0.0047274183 0.0038205229 0.0008608206 -596.45471 0 Loop time of 1.22658 on 1 procs for 595 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.440505651 -596.454714232 -596.454714232 Force two-norm initial, final = 3.82895 1.06323e-05 Force max component initial, final = 3.69816 8.03197e-06 Final line search alpha, max atom move = 1 8.03197e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88279 | 0.88279 | 0.88279 | 0.0 | 71.97 Neigh | 0.16511 | 0.16511 | 0.16511 | 0.0 | 13.46 Comm | 0.079365 | 0.079365 | 0.079365 | 0.0 | 6.47 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.09851 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508290 -596.28401 -596.28401 533.78725 -175.57168 112.09516 1664.8383 -596.28401 0 508300 -596.29077 -596.29077 -506.46787 -211.33046 -620.64183 -687.43133 -596.29077 0 508400 -596.29253 -596.29253 6.5809365 10.159766 6.0334803 3.5495634 -596.29253 0 508500 -596.29257 -596.29257 -2.1457813 -3.4654895 -2.2140235 -0.75783096 -596.29257 0 508600 -596.29257 -596.29257 0.73955682 0.67646045 0.58239508 0.95981492 -596.29257 0 508700 -596.29257 -596.29257 -0.33963474 0.50594733 -0.6608054 -0.86404614 -596.29257 0 508800 -596.29257 -596.29257 0.06410378 0.027635982 0.11258104 0.052094314 -596.29257 0 508900 -596.29257 -596.29257 -0.01353315 -0.17100553 0.083012101 0.047393981 -596.29257 0 509000 -596.29257 -596.29257 0.0030551859 0.0068278555 0.023223438 -0.020885736 -596.29257 0 509100 -596.29257 -596.29257 3.106856e-05 -0.0022189014 0.0021840376 0.00012806948 -596.29257 0 509200 -596.29257 -596.29257 -4.2961914e-07 -3.9886439e-06 -2.7071633e-06 5.4069498e-06 -596.29257 0 509224 -596.29257 -596.29257 1.3651954e-06 -8.3644449e-07 1.4369984e-06 3.4950324e-06 -596.29257 0 Loop time of 1.85223 on 1 procs for 934 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.284009476 -596.292572488 -596.292572488 Force two-norm initial, final = 2.92995 7.44306e-09 Force max component initial, final = 2.82848 5.93786e-09 Final line search alpha, max atom move = 1 5.93786e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3629 | 1.3629 | 1.3629 | 0.0 | 73.58 Neigh | 0.24022 | 0.24022 | 0.24022 | 0.0 | 12.97 Comm | 0.070036 | 0.070036 | 0.070036 | 0.0 | 3.78 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.05 Other | | 0.1778 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509224 -596.17283 -596.17283 368.69706 -148.78751 78.37597 1176.5027 -596.17283 0 509300 -596.17709 -596.17709 -22.255607 -37.728027 -41.048219 12.009426 -596.17709 0 509400 -596.17718 -596.17718 0.95835842 2.4385142 -2.0934584 2.5300195 -596.17718 0 509500 -596.17718 -596.17718 0.069523102 -0.063068421 0.27499473 -0.0033569978 -596.17718 0 509600 -596.17718 -596.17718 0.20633934 0.62829513 0.0076776521 -0.016954769 -596.17718 0 509678 -596.17718 -596.17718 -0.0004468402 -0.00015370597 -0.00012501169 -0.0010618029 -596.17718 0 Loop time of 0.987478 on 1 procs for 454 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.172830303 -596.177177541 -596.177177541 Force two-norm initial, final = 2.07523 4.61526e-06 Force max component initial, final = 1.99931 1.80438e-06 Final line search alpha, max atom move = 1 1.80438e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69673 | 0.69673 | 0.69673 | 0.0 | 70.56 Neigh | 0.18561 | 0.18561 | 0.18561 | 0.0 | 18.80 Comm | 0.033166 | 0.033166 | 0.033166 | 0.0 | 3.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.05 Other | | 0.0714 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509678 -596.10647 -596.10647 238.65409 -58.729107 54.010382 720.68099 -596.10647 0 509700 -596.10788 -596.10788 -20.202597 -16.421715 -24.833322 -19.352754 -596.10788 0 509800 -596.10807 -596.10807 -1.9898838 -1.2325248 -2.287083 -2.4500435 -596.10807 0 509900 -596.10808 -596.10808 0.23867129 0.91304239 0.13979609 -0.33682463 -596.10808 0 510000 -596.10808 -596.10808 -0.060847885 -0.32881287 -0.006354398 0.15262362 -596.10808 0 510100 -596.10808 -596.10808 -0.0074464659 -0.0041878553 -0.011008154 -0.0071433889 -596.10808 0 510200 -596.10808 -596.10808 -0.0011277374 0.00023096527 -0.0013874767 -0.0022267007 -596.10808 0 510300 -596.10808 -596.10808 -9.4116709e-05 0.00045953836 -0.00014981457 -0.00059207392 -596.10808 0 510358 -596.10808 -596.10808 -2.5250122e-05 -3.0865147e-05 2.9914602e-05 -7.4799821e-05 -596.10808 0 Loop time of 1.12973 on 1 procs for 680 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.106467772 -596.108075308 -596.108075308 Force two-norm initial, final = 1.26489 1.47226e-07 Force max component initial, final = 1.22491 1.27134e-07 Final line search alpha, max atom move = 1 1.27134e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87805 | 0.87805 | 0.87805 | 0.0 | 77.72 Neigh | 0.091835 | 0.091835 | 0.091835 | 0.0 | 8.13 Comm | 0.053308 | 0.053308 | 0.053308 | 0.0 | 4.72 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.1057 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510358 -596.08431 -596.08431 78.795174 -19.163239 16.582284 238.96648 -596.08431 0 510400 -596.08449 -596.08449 -21.760254 -33.73213 -32.817143 1.26851 -596.08449 0 510500 -596.0845 -596.0845 1.3396225 2.1012476 0.11013439 1.8074854 -596.0845 0 510600 -596.0845 -596.0845 0.26732324 0.14958462 0.057917921 0.59446717 -596.0845 0 510700 -596.0845 -596.0845 -0.1821149 -0.41038669 0.13145716 -0.26741517 -596.0845 0 510800 -596.0845 -596.0845 -0.13322259 -0.042420848 -0.07305591 -0.28419103 -596.0845 0 510900 -596.0845 -596.0845 -0.0073803304 -0.016227286 -0.015830476 0.0099167717 -596.0845 0 510901 -596.0845 -596.0845 0.04104813 -0.0073894434 0.060941114 0.069592719 -596.0845 0 Loop time of 0.89736 on 1 procs for 543 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.084311896 -596.084496963 -596.084496963 Force two-norm initial, final = 0.419669 0.000159204 Force max component initial, final = 0.406207 0.000118297 Final line search alpha, max atom move = 1 0.000118297 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68798 | 0.68798 | 0.68798 | 0.0 | 76.67 Neigh | 0.093772 | 0.093772 | 0.093772 | 0.0 | 10.45 Comm | 0.031834 | 0.031834 | 0.031834 | 0.0 | 3.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.08303 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510901 -596.10636 -596.10636 -68.667031 25.707313 -11.111415 -220.59699 -596.10636 0 511000 -596.10651 -596.10651 1.3040167 9.3104062 -4.817106 -0.58125013 -596.10651 0 511100 -596.10652 -596.10652 -0.12760886 -0.0021051889 -0.15638824 -0.22433317 -596.10652 0 511200 -596.10652 -596.10652 -0.0090385099 -0.12124718 -0.023006013 0.11713766 -596.10652 0 511300 -596.10652 -596.10652 -0.025672061 -0.0051733331 -0.03125773 -0.040585119 -596.10652 0 511400 -596.10652 -596.10652 5.6351735e-05 1.4621608e-05 -8.5311416e-05 0.00023974501 -596.10652 0 511500 -596.10652 -596.10652 -1.6707225e-05 -1.6591305e-05 -1.4138394e-05 -1.9391976e-05 -596.10652 0 511600 -596.10652 -596.10652 3.6117836e-06 4.1118932e-06 2.943366e-06 3.7800918e-06 -596.10652 0 511653 -596.10652 -596.10652 6.7140127e-08 -6.5305491e-08 4.2653103e-08 2.2407277e-07 -596.10652 0 Loop time of 1.87885 on 1 procs for 752 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.106362176 -596.106515314 -596.106515314 Force two-norm initial, final = 0.387683 4.14654e-10 Force max component initial, final = 0.374996 3.80905e-10 Final line search alpha, max atom move = 1 3.80905e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 79.44 Neigh | 0.15401 | 0.15401 | 0.15401 | 0.0 | 8.20 Comm | 0.05805 | 0.05805 | 0.05805 | 0.0 | 3.09 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.1732 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511653 -596.17265 -596.17265 -209.54796 71.752143 -43.816398 -656.57961 -596.17265 0 511700 -596.17399 -596.17399 18.299735 46.296934 -5.2483771 13.850649 -596.17399 0 511800 -596.17409 -596.17409 1.3143459 2.6680134 3.8452817 -2.5702574 -596.17409 0 511900 -596.17409 -596.17409 0.37690642 2.3877087 1.375708 -2.6326974 -596.17409 0 512000 -596.17409 -596.17409 -0.05368267 -0.046380866 -0.13496861 0.020301472 -596.17409 0 512100 -596.17409 -596.17409 0.012819165 0.026518955 0.0047714966 0.0071670421 -596.17409 0 512200 -596.17409 -596.17409 0.00028880627 0.0012998444 -0.00082843042 0.00039500482 -596.17409 0 512300 -596.17409 -596.17409 1.5359203e-05 1.6768148e-05 9.8296766e-06 1.9479786e-05 -596.17409 0 512400 -596.17409 -596.17409 3.0395698e-07 6.9678297e-07 -9.2245061e-08 3.0733304e-07 -596.17409 0 512474 -596.17409 -596.17409 -1.2978723e-09 2.8331254e-09 3.8981431e-09 -1.0624885e-08 -596.17409 0 Loop time of 2.5908 on 1 procs for 821 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.17264569 -596.174087733 -596.174087733 Force two-norm initial, final = 1.15562 3.01826e-11 Force max component initial, final = 1.11609 1.80608e-11 Final line search alpha, max atom move = 1 1.80608e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9221 | 1.9221 | 1.9221 | 0.0 | 74.19 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 11.16 Comm | 0.083201 | 0.083201 | 0.083201 | 0.0 | 3.21 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.2952 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512474 -596.28354 -596.28354 -344.09789 124.47665 -72.599301 -1084.171 -596.28354 0 512500 -596.28712 -596.28712 -61.556487 -45.300622 -89.865308 -49.503531 -596.28712 0 512600 -596.28755 -596.28755 26.271926 21.265132 3.4836786 54.066967 -596.28755 0 512700 -596.28756 -596.28756 0.3248144 0.43659428 0.23873421 0.29911471 -596.28756 0 512800 -596.28756 -596.28756 -0.16109423 0.42986883 -0.70563092 -0.2075206 -596.28756 0 512900 -596.28756 -596.28756 0.00022097124 0.0024946031 0.0031240393 -0.0049557287 -596.28756 0 513000 -596.28756 -596.28756 -0.00035178114 0.0023770051 -0.0021306466 -0.001301702 -596.28756 0 513100 -596.28756 -596.28756 -1.6457075e-06 3.6541786e-05 -2.7006773e-05 -1.4472135e-05 -596.28756 0 513200 -596.28756 -596.28756 4.0343317e-08 -7.3056168e-07 -7.7916714e-07 1.6307588e-06 -596.28756 0 513256 -596.28756 -596.28756 -4.052732e-08 -6.7428977e-09 -5.0302315e-08 -6.4536748e-08 -596.28756 0 Loop time of 2.00333 on 1 procs for 782 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.283542082 -596.287556681 -596.287556681 Force two-norm initial, final = 1.90948 1.82598e-10 Force max component initial, final = 1.84274 1.09692e-10 Final line search alpha, max atom move = 1 1.09692e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6333 | 1.6333 | 1.6333 | 0.0 | 81.53 Neigh | 0.1318 | 0.1318 | 0.1318 | 0.0 | 6.58 Comm | 0.053917 | 0.053917 | 0.053917 | 0.0 | 2.69 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.05 Other | | 0.1832 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513256 -596.43982 -596.43982 -489.51532 150.70075 -108.65726 -1510.5894 -596.43982 0 513300 -596.44713 -596.44713 36.080338 52.34808 128.29061 -72.397671 -596.44713 0 513400 -596.44765 -596.44765 5.0570113 0.9102831 -16.001196 30.261947 -596.44765 0 513500 -596.4477 -596.4477 -10.36979 -15.335043 -3.9224756 -11.851853 -596.4477 0 513600 -596.4477 -596.4477 -3.5657741 -5.0774673 -4.8733959 -0.74645909 -596.4477 0 513678 -596.4477 -596.4477 -0.069358323 -0.047111772 -0.065449164 -0.095514032 -596.4477 0 Loop time of 0.968488 on 1 procs for 422 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.439822105 -596.447696522 -596.447696522 Force two-norm initial, final = 2.65652 0.000296854 Force max component initial, final = 2.56708 0.000162316 Final line search alpha, max atom move = 1 0.000162316 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67073 | 0.67073 | 0.67073 | 0.0 | 69.26 Neigh | 0.17596 | 0.17596 | 0.17596 | 0.0 | 18.17 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 3.90 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.0834 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 149 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513678 -596.64234 -596.64234 -610.69938 188.8835 -129.29546 -1891.6862 -596.64234 0 513700 -596.6538 -596.6538 -142.99468 -347.0017 -85.918869 3.9365284 -596.6538 0 513800 -596.65505 -596.65505 -77.688678 -61.512359 -179.71636 8.1626808 -596.65505 0 513900 -596.65513 -596.65513 -0.47063178 1.4785264 -2.8741849 -0.016236861 -596.65513 0 514000 -596.65513 -596.65513 -0.84996216 -1.6368023 -0.41477434 -0.49830984 -596.65513 0 514100 -596.65513 -596.65513 0.33244104 0.45535427 0.1104296 0.43153926 -596.65513 0 514165 -596.65513 -596.65513 0.013731592 0.041883772 -0.042162565 0.041473568 -596.65513 0 Loop time of 1.06127 on 1 procs for 487 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.64233837 -596.655128682 -596.655128682 Force two-norm initial, final = 3.32754 0.000178021 Force max component initial, final = 3.21392 7.16131e-05 Final line search alpha, max atom move = 1 7.16131e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73051 | 0.73051 | 0.73051 | 0.0 | 68.83 Neigh | 0.19287 | 0.19287 | 0.19287 | 0.0 | 18.17 Comm | 0.042047 | 0.042047 | 0.042047 | 0.0 | 3.96 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.09507 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 155 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514165 -596.89067 -596.89067 -738.20419 203.54509 -159.85458 -2258.3031 -596.89067 0 514200 -596.90759 -596.90759 -25.285615 -30.60585 -27.556639 -17.694356 -596.90759 0 514300 -596.90917 -596.90917 0.87578433 13.240264 -1.8392842 -8.7736272 -596.90917 0 514400 -596.9092 -596.9092 0.071583737 11.827656 -2.8296815 -8.7832237 -596.9092 0 514500 -596.9092 -596.9092 -0.90834328 -4.5487115 -1.7413142 3.5649958 -596.9092 0 514600 -596.9092 -596.9092 -0.84241627 -0.14831929 -0.90747952 -1.47145 -596.9092 0 514700 -596.9092 -596.9092 -0.76817592 0.51525994 -1.6373688 -1.1824189 -596.9092 0 514800 -596.9092 -596.9092 -0.012478484 -0.029094086 -0.00039108309 -0.0079502819 -596.9092 0 514900 -596.9092 -596.9092 1.0119966e-05 -0.00022899723 0.00018361974 7.5737389e-05 -596.9092 0 515000 -596.9092 -596.9092 2.2411642e-06 2.8357251e-06 2.0320953e-06 1.8556722e-06 -596.9092 0 515100 -596.9092 -596.9092 -6.4028209e-09 -1.1194218e-09 -7.6561474e-09 -1.0432894e-08 -596.9092 0 515120 -596.9092 -596.9092 1.61546e-09 -5.4374048e-11 -3.1949879e-09 8.0957419e-09 -596.9092 0 Loop time of 2.20443 on 1 procs for 955 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.890670638 -596.909204396 -596.909204396 Force two-norm initial, final = 3.96981 1.83111e-11 Force max component initial, final = 3.83561 1.37504e-11 Final line search alpha, max atom move = 1 1.37504e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5542 | 1.5542 | 1.5542 | 0.0 | 70.50 Neigh | 0.25567 | 0.25567 | 0.25567 | 0.0 | 11.60 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 5.71 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.06 Other | | 0.2673 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515120 -597.18172 -597.18172 -839.26378 225.11651 -179.11125 -2563.7966 -597.18172 0 515200 -597.2059 -597.2059 -13.388015 -34.663078 -10.681326 5.1803604 -597.2059 0 515300 -597.20616 -597.20616 24.041669 66.53853 85.159679 -79.573202 -597.20616 0 515400 -597.20618 -597.20618 -0.41275942 -3.727015 -0.11181941 2.6005561 -597.20618 0 515500 -597.20619 -597.20619 -0.22977878 -0.46538132 0.20756641 -0.43152143 -597.20619 0 515600 -597.20619 -597.20619 0.012899592 0.047587625 0.058638929 -0.067527777 -597.20619 0 515700 -597.20619 -597.20619 0.0066296069 0.0099774005 0.051026806 -0.041115386 -597.20619 0 515800 -597.20619 -597.20619 0.022668728 0.01838076 0.047950489 0.0016749358 -597.20619 0 515812 -597.20619 -597.20619 0.004894546 -0.021106137 -0.025108142 0.060897917 -597.20619 0 Loop time of 1.50145 on 1 procs for 692 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.181718308 -597.20618555 -597.20618555 Force two-norm initial, final = 4.50673 0.000131548 Force max component initial, final = 4.35288 0.000103397 Final line search alpha, max atom move = 1 0.000103397 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 69.53 Neigh | 0.23786 | 0.23786 | 0.23786 | 0.0 | 15.84 Comm | 0.069861 | 0.069861 | 0.069861 | 0.0 | 4.65 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.06 Other | | 0.1487 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515812 -597.5082 -597.5082 -925.28573 219.71415 -193.57491 -2801.9964 -597.5082 0 515900 -597.53761 -597.53761 9.9535614 11.048985 -10.392022 29.203721 -597.53761 0 516000 -597.53784 -597.53784 1.6561348 5.4985655 -11.731769 11.201608 -597.53784 0 516100 -597.53787 -597.53787 0.67385689 1.0793058 0.68955724 0.25270766 -597.53787 0 516200 -597.53787 -597.53787 0.19828945 -0.015788424 0.40388442 0.20677235 -597.53787 0 516300 -597.53787 -597.53787 -0.049557231 -0.022872614 0.20162468 -0.32742376 -597.53787 0 516400 -597.53787 -597.53787 -0.064165432 -0.11266015 -0.10456594 0.024729797 -597.53787 0 516500 -597.53787 -597.53787 0.014967756 0.015935711 0.043389248 -0.014421693 -597.53787 0 516600 -597.53787 -597.53787 0.0005228745 -1.6381873e-05 0.0010433257 0.00054167971 -597.53787 0 516693 -597.53787 -597.53787 -1.7881225e-07 -3.1927788e-07 -3.7662886e-08 -1.79496e-07 -597.53787 0 Loop time of 1.89523 on 1 procs for 881 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.508202541 -597.537869612 -597.537869612 Force two-norm initial, final = 4.92104 8.6845e-10 Force max component initial, final = 4.75535 5.41559e-10 Final line search alpha, max atom move = 1 5.41559e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 72.65 Neigh | 0.27084 | 0.27084 | 0.27084 | 0.0 | 14.29 Comm | 0.070844 | 0.070844 | 0.070844 | 0.0 | 3.74 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.06 Other | | 0.1753 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516693 -597.85511 -597.85511 -945.611 205.27173 -187.18643 -2854.9183 -597.85511 0 516700 -597.87653 -597.87653 -125.18758 -234.2628 -167.32474 26.024813 -597.87653 0 516800 -597.88627 -597.88627 -71.560548 -87.194466 -11.773066 -115.71411 -597.88627 0 516900 -597.8868 -597.8868 3.7608287 5.6540709 0.68048447 4.9479306 -597.8868 0 517000 -597.8868 -597.8868 -3.3267493 1.5953048 -21.917101 10.341548 -597.8868 0 517100 -597.8868 -597.8868 -0.40999744 -1.7457326 2.1449366 -1.6291963 -597.8868 0 517200 -597.8868 -597.8868 -1.0019483 -1.0308634 -1.079533 -0.89544853 -597.8868 0 517300 -597.8868 -597.8868 0.14556561 0.37422732 0.016477603 0.045991911 -597.8868 0 517400 -597.8868 -597.8868 0.054045524 -0.41273146 0.041964919 0.53290312 -597.8868 0 517416 -597.8868 -597.8868 0.043059058 0.046572185 0.037185955 0.045419035 -597.8868 0 Loop time of 1.64117 on 1 procs for 723 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.855114416 -597.886803816 -597.886803816 Force two-norm initial, final = 5.01413 0.00016189 Force max component initial, final = 4.84299 7.89588e-05 Final line search alpha, max atom move = 1 7.89588e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1352 | 1.1352 | 1.1352 | 0.0 | 69.17 Neigh | 0.25607 | 0.25607 | 0.25607 | 0.0 | 15.60 Comm | 0.074408 | 0.074408 | 0.074408 | 0.0 | 4.53 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1744 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 191 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517416 -598.1939 -598.1939 -906.56892 168.09099 -189.88583 -2697.9119 -598.1939 0 517500 -598.22171 -598.22171 -16.822918 -8.0242093 -36.894468 -5.5500773 -598.22171 0 517600 -598.22259 -598.22259 13.73604 -2.952829 25.878156 18.282793 -598.22259 0 517700 -598.2226 -598.2226 -1.9780597 -2.4476798 -0.95634081 -2.5301585 -598.2226 0 517800 -598.2226 -598.2226 -0.08203976 0.079538381 -0.21849866 -0.10715901 -598.2226 0 517900 -598.2226 -598.2226 -0.05565026 -0.061237176 0.0066312115 -0.11234482 -598.2226 0 518000 -598.2226 -598.2226 -0.0083860047 0.008587639 0.0046165045 -0.038362158 -598.2226 0 518066 -598.2226 -598.2226 0.0032097419 -0.011258898 -0.0085719413 0.029460065 -598.2226 0 Loop time of 1.53007 on 1 procs for 650 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.193898368 -598.222597977 -598.222597977 Force two-norm initial, final = 4.73886 8.44352e-05 Force max component initial, final = 4.57463 4.99566e-05 Final line search alpha, max atom move = 1 4.99566e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 66.82 Neigh | 0.29787 | 0.29787 | 0.29787 | 0.0 | 19.47 Comm | 0.058296 | 0.058296 | 0.058296 | 0.0 | 3.81 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.1505 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 233 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518066 -598.48024 -598.48024 -771.92255 86.825161 -146.18135 -2256.4115 -598.48024 0 518100 -598.49838 -598.49838 58.87555 27.401101 -78.393655 227.61921 -598.49838 0 518200 -598.49965 -598.49965 33.584327 7.2948934 95.361621 -1.9035346 -598.49965 0 518300 -598.49983 -598.49983 -5.2180113 -10.984554 3.5552844 -8.224764 -598.49983 0 518400 -598.49983 -598.49983 0.60114319 -1.0802785 0.26613709 2.617571 -598.49983 0 518500 -598.49983 -598.49983 -0.046445848 -0.02157703 -0.10509288 -0.012667634 -598.49983 0 518541 -598.49983 -598.49983 0.050617298 0.056823585 0.035110483 0.059917827 -598.49983 0 Loop time of 1.13238 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.480238989 -598.49983109 -598.49983109 Force two-norm initial, final = 3.95512 0.000212707 Force max component initial, final = 3.82445 0.000101564 Final line search alpha, max atom move = 1 0.000101564 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68277 | 0.68277 | 0.68277 | 0.0 | 60.30 Neigh | 0.30635 | 0.30635 | 0.30635 | 0.0 | 27.05 Comm | 0.048426 | 0.048426 | 0.048426 | 0.0 | 4.28 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.09408 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 248 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518541 -598.65868 -598.65868 -464.36379 17.230535 -58.779889 -1351.542 -598.65868 0 518600 -598.66544 -598.66544 25.150868 67.161582 32.158436 -23.867413 -598.66544 0 518700 -598.6657 -598.6657 -0.96393707 -3.2141449 0.88034873 -0.55801504 -598.6657 0 518800 -598.66571 -598.66571 0.39936149 0.67740503 1.2630383 -0.7423588 -598.66571 0 518900 -598.66571 -598.66571 0.082433926 0.35336039 -0.084337567 -0.021721043 -598.66571 0 519000 -598.66571 -598.66571 -0.0031614388 0.0078950549 -0.016722498 -0.00065687335 -598.66571 0 519005 -598.66571 -598.66571 0.0076938503 -0.048366986 0.081629482 -0.010180945 -598.66571 0 Loop time of 1.02667 on 1 procs for 464 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.658684714 -598.665707388 -598.665707388 Force two-norm initial, final = 2.36745 0.000165369 Force max component initial, final = 2.29 0.000138287 Final line search alpha, max atom move = 1 0.000138287 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68899 | 0.68899 | 0.68899 | 0.0 | 67.11 Neigh | 0.20468 | 0.20468 | 0.20468 | 0.0 | 19.94 Comm | 0.04043 | 0.04043 | 0.04043 | 0.0 | 3.94 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.09178 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519005 -598.68192 -598.68192 -44.2929 -63.098948 61.766015 -131.54577 -598.68192 0 519100 -598.68199 -598.68199 0.26310097 3.7154904 1.0017606 -3.9279481 -598.68199 0 519200 -598.68199 -598.68199 0.68661732 -0.19264255 1.0856104 1.1668841 -598.68199 0 519300 -598.68199 -598.68199 -0.070917678 -0.09663402 0.5208754 -0.63699441 -598.68199 0 519400 -598.68199 -598.68199 0.29694948 0.335837 0.31588419 0.23912723 -598.68199 0 519500 -598.68199 -598.68199 0.013433459 0.04489962 0.020389871 -0.024989115 -598.68199 0 519600 -598.68199 -598.68199 -0.00032747005 0.012083695 0.016318582 -0.029384687 -598.68199 0 519700 -598.68199 -598.68199 -0.011617756 -0.012348795 0.0067383252 -0.029242799 -598.68199 0 519800 -598.68199 -598.68199 0.00095950957 0.0017808324 0.00038543407 0.00071226219 -598.68199 0 519900 -598.68199 -598.68199 5.3294134e-06 7.3352e-06 2.897335e-06 5.755705e-06 -598.68199 0 519906 -598.68199 -598.68199 5.4898192e-08 1.012405e-06 -1.0084831e-06 1.6077268e-07 -598.68199 0 Loop time of 1.68531 on 1 procs for 901 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.681921824 -598.681989477 -598.681989477 Force two-norm initial, final = 0.274951 2.55401e-09 Force max component initial, final = 0.222844 1.71505e-09 Final line search alpha, max atom move = 1 1.71505e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 79.98 Neigh | 0.083476 | 0.083476 | 0.083476 | 0.0 | 4.95 Comm | 0.061476 | 0.061476 | 0.061476 | 0.0 | 3.65 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.191 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519906 -598.54263 -598.54263 390.59201 -174.47481 180.60715 1165.6437 -598.54263 0 520000 -598.5474 -598.5474 8.3055927 45.682955 -57.709101 36.942925 -598.5474 0 520100 -598.54751 -598.54751 -48.365086 -55.770496 -18.862818 -70.461944 -598.54751 0 520200 -598.54751 -598.54751 -0.96569165 -0.9396787 -1.8791828 -0.078213398 -598.54751 0 520300 -598.54751 -598.54751 -0.00092641131 0.090496705 -0.173248 0.079972065 -598.54751 0 520400 -598.54751 -598.54751 -0.05839547 -0.06859245 -0.044468338 -0.062125623 -598.54751 0 520418 -598.54751 -598.54751 -0.044381856 -0.047242257 -0.024355699 -0.061547612 -598.54751 0 Loop time of 1.11743 on 1 procs for 512 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.542634905 -598.547510298 -598.547510298 Force two-norm initial, final = 2.085 0.000203648 Force max component initial, final = 1.97462 0.000104258 Final line search alpha, max atom move = 1 0.000104258 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77509 | 0.77509 | 0.77509 | 0.0 | 69.36 Neigh | 0.19596 | 0.19596 | 0.19596 | 0.0 | 17.54 Comm | 0.044379 | 0.044379 | 0.044379 | 0.0 | 3.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.1012 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520418 -598.28235 -598.28235 752.1196 -262.03395 275.94745 2242.4453 -598.28235 0 520500 -598.299 -598.299 -1.6934687 5.9223823 -42.311953 31.309164 -598.299 0 520600 -598.29936 -598.29936 -0.44007942 0.035464779 -0.77795846 -0.57774457 -598.29936 0 520700 -598.29936 -598.29936 -0.48964807 -0.39596422 -0.93521558 -0.13776442 -598.29936 0 520800 -598.29936 -598.29936 0.59127879 1.5599454 0.13719421 0.07669675 -598.29936 0 520900 -598.29936 -598.29936 0.026430137 -0.16084707 0.035057167 0.20508032 -598.29936 0 521000 -598.29936 -598.29936 0.031768646 0.17445566 -0.061053295 -0.018096428 -598.29936 0 521100 -598.29936 -598.29936 0.020166156 -0.11764546 0.096326761 0.081817164 -598.29936 0 521200 -598.29936 -598.29936 0.024096081 0.031063968 0.018966748 0.022257528 -598.29936 0 521300 -598.29936 -598.29936 0.0015802625 0.0029083209 0.00068733566 0.001145131 -598.29936 0 521400 -598.29936 -598.29936 6.7880427e-06 6.7021693e-06 6.9508725e-06 6.7110864e-06 -598.29936 0 521414 -598.29936 -598.29936 1.5119079e-06 -3.3395796e-06 9.3896963e-06 -1.5143932e-06 -598.29936 0 Loop time of 1.86449 on 1 procs for 996 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.282348548 -598.299362971 -598.299362971 Force two-norm initial, final = 3.97842 3.13943e-08 Force max component initial, final = 3.79931 1.59121e-08 Final line search alpha, max atom move = 1 1.59121e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 74.85 Neigh | 0.2234 | 0.2234 | 0.2234 | 0.0 | 11.98 Comm | 0.062368 | 0.062368 | 0.062368 | 0.0 | 3.35 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Other | | 0.1818 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521414 -597.96226 -597.96226 994.7889 -276.65837 332.13761 2928.8875 -597.96226 0 521500 -597.98924 -597.98924 -124.24116 -123.21121 -149.59639 -99.915887 -597.98924 0 521600 -597.9896 -597.9896 -5.0535959 -4.1701401 -5.9179147 -5.0727328 -597.9896 0 521700 -597.98961 -597.98961 2.927009 6.7086037 2.5178666 -0.4454434 -597.98961 0 521800 -597.98962 -597.98962 -0.46999984 -0.28256083 -0.91459122 -0.21284745 -597.98962 0 521900 -597.98962 -597.98962 0.23252154 -0.035291923 0.10693752 0.62591903 -597.98962 0 522000 -597.98962 -597.98962 0.077110413 0.09033821 0.029251189 0.11174184 -597.98962 0 522100 -597.98962 -597.98962 -0.067791705 -0.12031254 -0.082136541 -0.00092603246 -597.98962 0 522200 -597.98962 -597.98962 0.025962219 0.051400611 -0.00041969437 0.026905741 -597.98962 0 522213 -597.98962 -597.98962 -0.0026200633 -0.0021260965 -0.0043630845 -0.001371009 -597.98962 0 Loop time of 1.3744 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.962256752 -597.989617163 -597.989617163 Force two-norm initial, final = 5.175 1.64784e-05 Force max component initial, final = 4.96375 7.39659e-06 Final line search alpha, max atom move = 1 7.39659e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97251 | 0.97251 | 0.97251 | 0.0 | 70.76 Neigh | 0.22745 | 0.22745 | 0.22745 | 0.0 | 16.55 Comm | 0.054401 | 0.054401 | 0.054401 | 0.0 | 3.96 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.119 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522213 -597.63283 -597.63283 1046.2371 -331.09699 329.28873 3140.5194 -597.63283 0 522300 -597.66335 -597.66335 -41.639737 -117.14893 -93.857301 86.087019 -597.66335 0 522400 -597.66365 -597.66365 3.9846064 2.3664375 4.5972226 4.9901592 -597.66365 0 522500 -597.66366 -597.66366 2.8598437 -1.9371627 5.2845684 5.2321254 -597.66366 0 522600 -597.66366 -597.66366 0.1316037 -0.8823152 0.085381681 1.1917446 -597.66366 0 522700 -597.66366 -597.66366 -0.19674585 -0.52323441 -0.38290632 0.31590318 -597.66366 0 522800 -597.66366 -597.66366 -0.18394071 -0.013957586 -0.32852614 -0.20933841 -597.66366 0 522900 -597.66366 -597.66366 -0.020807338 0.034003404 -0.11194549 0.015520076 -597.66366 0 522979 -597.66366 -597.66366 -0.00065022956 -0.022449202 0.016300824 0.0041976899 -597.66366 0 Loop time of 1.31813 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.632829478 -597.663658419 -597.663658419 Force two-norm initial, final = 5.54966 4.77208e-05 Force max component initial, final = 5.32443 3.80808e-05 Final line search alpha, max atom move = 1 3.80808e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94156 | 0.94156 | 0.94156 | 0.0 | 71.43 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 15.79 Comm | 0.052559 | 0.052559 | 0.052559 | 0.0 | 3.99 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1149 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522979 -597.32401 -597.32401 1018.8756 -316.55574 306.15048 3067.0322 -597.32401 0 523000 -597.34927 -597.34927 -447.78489 -260.65769 -179.96258 -902.73441 -597.34927 0 523100 -597.35261 -597.35261 113.47372 202.17818 53.007129 85.235858 -597.35261 0 523200 -597.35283 -597.35283 -14.531374 -50.056157 13.362613 -6.9005795 -597.35283 0 523300 -597.35284 -597.35284 -1.1731745 0.0099382952 -1.643935 -1.8855267 -597.35284 0 523400 -597.35284 -597.35284 -0.33761974 -0.36491702 -0.50200373 -0.14593848 -597.35284 0 523500 -597.35284 -597.35284 -0.17561001 -0.032533514 -0.33673297 -0.15756355 -597.35284 0 523600 -597.35284 -597.35284 -0.33120555 -0.34782526 -0.267865 -0.37792639 -597.35284 0 523700 -597.35284 -597.35284 0.096137961 -0.14624969 0.16733376 0.26732981 -597.35284 0 523787 -597.35284 -597.35284 -0.013207578 -0.018493178 -0.019619511 -0.0015100453 -597.35284 0 Loop time of 1.33948 on 1 procs for 808 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.324012784 -597.352843545 -597.352843545 Force two-norm initial, final = 5.41284 8.15464e-05 Force max component initial, final = 5.20196 3.32882e-05 Final line search alpha, max atom move = 1 3.32882e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99317 | 0.99317 | 0.99317 | 0.0 | 74.15 Neigh | 0.17342 | 0.17342 | 0.17342 | 0.0 | 12.95 Comm | 0.052571 | 0.052571 | 0.052571 | 0.0 | 3.92 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.07 Other | | 0.1193 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 173 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523787 -597.05208 -597.05208 908.38378 -300.83343 268.01092 2757.9739 -597.05208 0 523800 -597.07095 -597.07095 -54.606776 -52.166703 -144.69068 33.03705 -597.07095 0 523900 -597.07531 -597.07531 -30.123806 -9.5681578 -6.1133545 -74.689905 -597.07531 0 524000 -597.07541 -597.07541 -1.1087289 -2.3614733 -2.0763565 1.111643 -597.07541 0 524100 -597.07542 -597.07542 1.3308252 0.76040012 1.3997076 1.8323678 -597.07542 0 524200 -597.07542 -597.07542 2.0162875 1.9467007 2.2883099 1.8138518 -597.07542 0 524300 -597.07542 -597.07542 -0.48993256 -0.57338747 0.09669818 -0.99310839 -597.07542 0 524400 -597.07542 -597.07542 0.31136686 0.2848026 0.30685174 0.34244623 -597.07542 0 524500 -597.07542 -597.07542 0.028735095 -0.66499896 0.24850274 0.50270151 -597.07542 0 524600 -597.07542 -597.07542 0.0037198347 -0.019203044 0.019397893 0.010964655 -597.07542 0 524700 -597.07542 -597.07542 -3.1455691e-06 -2.1412039e-06 -3.0749503e-06 -4.220553e-06 -597.07542 0 524719 -597.07542 -597.07542 3.0991301e-06 9.2357067e-07 1.3955106e-06 6.978309e-06 -597.07542 0 Loop time of 1.66178 on 1 procs for 932 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.052078911 -597.07541834 -597.07541834 Force two-norm initial, final = 4.86929 1.38057e-08 Force max component initial, final = 4.67969 1.18404e-08 Final line search alpha, max atom move = 1 1.18404e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 75.64 Neigh | 0.16543 | 0.16543 | 0.16543 | 0.0 | 9.95 Comm | 0.05978 | 0.05978 | 0.05978 | 0.0 | 3.60 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1783 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524719 -596.82306 -596.82306 773.51398 -259.26004 221.28877 2358.5132 -596.82306 0 524800 -596.83976 -596.83976 29.868601 59.104851 -7.4397387 37.94069 -596.83976 0 524900 -596.84015 -596.84015 -0.99137606 -1.3489909 0.27412253 -1.8992598 -596.84015 0 525000 -596.84015 -596.84015 -1.6417879 0.32854076 -0.98247578 -4.2714286 -596.84015 0 525100 -596.84015 -596.84015 -0.14455204 0.10289781 -0.2619972 -0.27455673 -596.84015 0 525200 -596.84015 -596.84015 0.020325659 0.018592367 0.022325339 0.02005927 -596.84015 0 525300 -596.84015 -596.84015 0.021403583 0.0094622954 -0.083085084 0.13783354 -596.84015 0 525400 -596.84015 -596.84015 0.010749876 0.00071082708 0.0044624832 0.027076319 -596.84015 0 525500 -596.84015 -596.84015 3.9367087e-05 -0.00016973318 -0.00022011299 0.00050794743 -596.84015 0 525581 -596.84015 -596.84015 1.0487278e-08 3.4706277e-07 -5.0636493e-08 -2.6496445e-07 -596.84015 0 Loop time of 2.04752 on 1 procs for 862 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.823061766 -596.840152127 -596.840152127 Force two-norm initial, final = 4.16207 3.61184e-09 Force max component initial, final = 4.0034 9.11377e-10 Final line search alpha, max atom move = 1 9.11377e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 68.69 Neigh | 0.39693 | 0.39693 | 0.39693 | 0.0 | 19.39 Comm | 0.081981 | 0.081981 | 0.081981 | 0.0 | 4.00 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.05 Other | | 0.161 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 194 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525581 -596.63987 -596.63987 620.75678 -213.45221 176.29117 1899.4314 -596.63987 0 525600 -596.64956 -596.64956 422.5213 426.4568 284.20722 556.89987 -596.64956 0 525700 -596.651 -596.651 -2.2549893 -0.15289257 -4.815295 -1.7967805 -596.651 0 525800 -596.65105 -596.65105 -11.386672 -16.358916 -8.3612362 -9.4398635 -596.65105 0 525900 -596.65105 -596.65105 -0.13874765 2.1561051 0.78161482 -3.3539629 -596.65105 0 526000 -596.65106 -596.65106 0.20017638 0.33670748 0.88307 -0.61924834 -596.65106 0 526100 -596.65106 -596.65106 -0.019596466 -0.15451128 -0.015217588 0.11093947 -596.65106 0 526200 -596.65106 -596.65106 -0.0055974135 -0.019269079 0.11319877 -0.11072193 -596.65106 0 526300 -596.65106 -596.65106 -0.0040723436 -4.3065784e-05 0.0070486991 -0.019222664 -596.65106 0 526400 -596.65106 -596.65106 0.076001738 0.061465435 0.095375619 0.071164159 -596.65106 0 526500 -596.65106 -596.65106 0.00064865472 0.00047419757 0.00024722261 0.001224544 -596.65106 0 526600 -596.65106 -596.65106 0.0017151023 0.0027817247 0.0016434162 0.00072016618 -596.65106 0 526700 -596.65106 -596.65106 -1.5548919e-06 -2.8658463e-06 -2.4611115e-07 -1.5527184e-06 -596.65106 0 526708 -596.65106 -596.65106 -2.3626221e-08 -2.6726297e-07 -1.7188592e-07 3.6827023e-07 -596.65106 0 Loop time of 2.03957 on 1 procs for 1127 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.639868506 -596.651055603 -596.651055603 Force two-norm initial, final = 3.35219 8.41664e-10 Force max component initial, final = 3.22521 6.25312e-10 Final line search alpha, max atom move = 1 6.25312e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 79.23 Neigh | 0.15267 | 0.15267 | 0.15267 | 0.0 | 7.49 Comm | 0.073919 | 0.073919 | 0.073919 | 0.0 | 3.62 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.06 Other | | 0.1955 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526708 -596.50284 -596.50284 472.45326 -166.7834 132.95474 1451.1884 -596.50284 0 526800 -596.50921 -596.50921 -44.251815 -51.922143 -16.952594 -63.880708 -596.50921 0 526900 -596.50925 -596.50925 0.72832439 1.270052 0.35227976 0.56264137 -596.50925 0 527000 -596.50926 -596.50926 -0.15792459 -0.28291619 -0.036411205 -0.15444636 -596.50926 0 527100 -596.50926 -596.50926 0.013915291 0.0088946405 0.0060456927 0.026805541 -596.50926 0 527200 -596.50926 -596.50926 -4.1122009e-05 3.4062145e-05 -0.0001329578 -2.4470371e-05 -596.50926 0 527300 -596.50926 -596.50926 -5.2307734e-07 -1.3136479e-06 -1.5561492e-07 -9.9969226e-08 -596.50926 0 527318 -596.50926 -596.50926 -7.5352542e-08 -3.2977926e-08 -9.9655422e-08 -9.3424276e-08 -596.50926 0 Loop time of 1.18093 on 1 procs for 610 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.50283799 -596.50925508 -596.50925508 Force two-norm initial, final = 2.55873 2.44865e-10 Force max component initial, final = 2.46477 1.69292e-10 Final line search alpha, max atom move = 1 1.69292e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88879 | 0.88879 | 0.88879 | 0.0 | 75.26 Neigh | 0.14016 | 0.14016 | 0.14016 | 0.0 | 11.87 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 3.71 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.1073 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527318 -596.41212 -596.41212 304.58232 -125.03218 88.287897 950.49123 -596.41212 0 527400 -596.4149 -596.4149 0.88675616 -0.27755628 10.414241 -7.4764162 -596.4149 0 527500 -596.41496 -596.41496 0.24119376 -0.36258921 1.5689722 -0.4828017 -596.41496 0 527600 -596.41496 -596.41496 0.16228333 0.49918676 -0.041461442 0.029124666 -596.41496 0 527700 -596.41496 -596.41496 -0.0032011819 0.0093652238 0.0038151944 -0.022783964 -596.41496 0 527800 -596.41496 -596.41496 -0.00020039361 -6.2520424e-05 -0.00054215006 3.4896531e-06 -596.41496 0 527900 -596.41496 -596.41496 -9.664794e-07 -1.4179117e-06 -1.5789286e-06 9.7402156e-08 -596.41496 0 528000 -596.41496 -596.41496 -2.5979029e-08 -5.0972771e-08 -2.2476774e-08 -4.4875405e-09 -596.41496 0 528001 -596.41496 -596.41496 -1.1299582e-09 -1.893474e-08 3.4454544e-08 -1.8909679e-08 -596.41496 0 Loop time of 1.31752 on 1 procs for 683 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.41211769 -596.414956562 -596.414956562 Force two-norm initial, final = 1.68009 7.69907e-11 Force max component initial, final = 1.61471 5.85392e-11 Final line search alpha, max atom move = 1 5.85392e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96677 | 0.96677 | 0.96677 | 0.0 | 73.38 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 12.01 Comm | 0.048272 | 0.048272 | 0.048272 | 0.0 | 3.66 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.1432 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 447.517 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528001 -596.36694 -596.36694 157.31646 -44.304445 42.607292 473.64652 -596.36694 0 528100 -596.36765 -596.36765 -24.831764 -35.759365 11.775848 -50.511773 -596.36765 0 528200 -596.36766 -596.36766 -0.69820034 -0.66648738 -1.1269994 -0.30111426 -596.36766 0 528300 -596.36766 -596.36766 0.268865 0.37468641 -0.032970209 0.4648788 -596.36766 0 528400 -596.36766 -596.36766 0.009849376 -0.027638602 0.068910928 -0.011724198 -596.36766 0 528495 -596.36766 -596.36766 -0.01258443 0.0055382301 0.022825999 -0.06611752 -596.36766 0 Loop time of 0.919237 on 1 procs for 494 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.366941142 -596.36766163 -596.36766163 Force two-norm initial, final = 0.833811 0.000123472 Force max component initial, final = 0.80475 0.000112337 Final line search alpha, max atom move = 1 0.000112337 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67218 | 0.67218 | 0.67218 | 0.0 | 73.12 Neigh | 0.12004 | 0.12004 | 0.12004 | 0.0 | 13.06 Comm | 0.033609 | 0.033609 | 0.033609 | 0.0 | 3.66 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.06 Other | | 0.09276 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528495 -596.36712 -596.36712 -0.4254178 -4.5660039 4.3044726 -1.0147221 -596.36712 0 528500 -596.36712 -596.36712 -0.15237465 -0.95615997 0.17395552 0.32508051 -596.36712 0 528600 -596.36712 -596.36712 0.001825659 0.0014688541 0.0023550572 0.0016530657 -596.36712 0 528700 -596.36712 -596.36712 4.5628342e-05 -0.00016776788 0.00029414499 1.0507921e-05 -596.36712 0 528800 -596.36712 -596.36712 4.1723956e-05 5.97419e-05 4.5804303e-05 1.9625663e-05 -596.36712 0 528829 -596.36712 -596.36712 -6.0567029e-07 -8.0531062e-07 -2.7429702e-06 1.7312699e-06 -596.36712 0 Loop time of 0.591267 on 1 procs for 334 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.367119423 -596.367119587 -596.367119587 Force two-norm initial, final = 0.0113049 7.9619e-09 Force max component initial, final = 0.00775844 4.66078e-09 Final line search alpha, max atom move = 1 4.66078e-09 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50916 | 0.50916 | 0.50916 | 0.0 | 86.11 Neigh | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.44 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 3.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.07 Other | | 0.05968 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528829 -596.41273 -596.41273 -137.23462 65.730015 -38.791111 -438.64278 -596.41273 0 528900 -596.41335 -596.41335 8.0125283 -1.1210634 12.782693 12.375955 -596.41335 0 529000 -596.41337 -596.41337 0.37047853 0.44561922 -0.70466139 1.3704777 -596.41337 0 529100 -596.41337 -596.41337 -0.077218116 -0.13898486 -0.52705847 0.43438898 -596.41337 0 529200 -596.41337 -596.41337 -0.0092484479 0.01339392 0.0097725734 -0.050911837 -596.41337 0 529300 -596.41337 -596.41337 -0.0006783258 -0.0001117848 -0.00080759946 -0.0011155931 -596.41337 0 529400 -596.41337 -596.41337 -3.5885678e-05 -3.3489895e-05 -6.9012699e-05 -5.1544393e-06 -596.41337 0 529500 -596.41337 -596.41337 -6.5803033e-07 -6.8354381e-07 -7.8070064e-07 -5.0984654e-07 -596.41337 0 529533 -596.41337 -596.41337 9.4308125e-09 -5.8348087e-08 1.5654776e-07 -6.9907232e-08 -596.41337 0 Loop time of 1.38662 on 1 procs for 704 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.412725709 -596.413372716 -596.413372716 Force two-norm initial, final = 0.777337 3.10717e-10 Force max component initial, final = 0.745331 2.65986e-10 Final line search alpha, max atom move = 1 2.65986e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 75.89 Neigh | 0.1287 | 0.1287 | 0.1287 | 0.0 | 9.28 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 3.31 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.1587 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529533 -596.50393 -596.50393 -290.05374 107.85735 -87.177771 -890.84081 -596.50393 0 529600 -596.50653 -596.50653 49.518311 94.932711 18.40177 35.220452 -596.50653 0 529700 -596.50658 -596.50658 -4.2097299 -2.6185848 -5.1105191 -4.9000858 -596.50658 0 529800 -596.50658 -596.50658 -2.2129648 -4.3214642 0.56136676 -2.8787969 -596.50658 0 529900 -596.50658 -596.50658 0.16247403 0.24116387 0.38916835 -0.14291012 -596.50658 0 530000 -596.50658 -596.50658 0.003746731 0.0038910773 0.0082874948 -0.00093837916 -596.50658 0 530063 -596.50658 -596.50658 -0.00023853172 -0.00052659537 -8.270814e-05 -0.00010629163 -596.50658 0 Loop time of 0.957729 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.503930682 -596.506584994 -596.506584994 Force two-norm initial, final = 1.57288 1.00162e-06 Force max component initial, final = 1.51359 8.94578e-07 Final line search alpha, max atom move = 1 8.94578e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7176 | 0.7176 | 0.7176 | 0.0 | 74.93 Neigh | 0.10716 | 0.10716 | 0.10716 | 0.0 | 11.19 Comm | 0.037546 | 0.037546 | 0.037546 | 0.0 | 3.92 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.09468 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530063 -596.6411 -596.6411 -421.4975 150.63462 -115.95492 -1299.1722 -596.6411 0 530100 -596.64655 -596.64655 -55.574616 37.210962 -17.812636 -186.12217 -596.64655 0 530200 -596.64699 -596.64699 -33.058708 12.046499 -70.474342 -40.748281 -596.64699 0 530300 -596.647 -596.647 1.148738 1.8273448 1.1135533 0.50531586 -596.647 0 530400 -596.64701 -596.64701 0.065186975 0.19553487 -0.15379704 0.1538231 -596.64701 0 530500 -596.64701 -596.64701 0.015228517 0.016617405 0.005934437 0.023133711 -596.64701 0 530600 -596.64701 -596.64701 -0.00023090064 -0.00030606903 -0.00028672107 -9.991181e-05 -596.64701 0 530700 -596.64701 -596.64701 -2.1542439e-05 3.6643115e-05 0.00012518232 -0.00022645275 -596.64701 0 530800 -596.64701 -596.64701 -5.5656433e-06 -8.5393827e-06 -6.5685444e-06 -1.5890027e-06 -596.64701 0 530859 -596.64701 -596.64701 8.0133331e-08 5.6203323e-08 1.0945318e-07 7.474349e-08 -596.64701 0 Loop time of 1.49831 on 1 procs for 796 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.641101674 -596.647005318 -596.647005318 Force two-norm initial, final = 2.29249 2.748e-10 Force max component initial, final = 2.20706 1.85906e-10 Final line search alpha, max atom move = 1 1.85906e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 73.62 Neigh | 0.18149 | 0.18149 | 0.18149 | 0.0 | 12.11 Comm | 0.056984 | 0.056984 | 0.056984 | 0.0 | 3.80 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.06 Other | | 0.1556 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530859 -596.82448 -596.82448 -556.05712 185.57045 -154.78983 -1698.952 -596.82448 0 530900 -596.83403 -596.83403 -124.33631 -102.53076 -131.7507 -138.72746 -596.83403 0 531000 -596.83469 -596.83469 -16.068993 -47.247081 11.605938 -12.565835 -596.83469 0 531100 -596.83473 -596.83473 0.31344193 1.9468323 2.3748547 -3.3813612 -596.83473 0 531200 -596.83473 -596.83473 -0.30061706 -0.49540067 0.94393494 -1.3503855 -596.83473 0 531300 -596.83473 -596.83473 0.01081318 0.22978957 -0.059064373 -0.13828566 -596.83473 0 531400 -596.83473 -596.83473 0.0011903987 0.0012995899 0.002096863 0.0001747433 -596.83473 0 531500 -596.83473 -596.83473 1.1447282e-05 3.3065796e-06 -1.7723687e-05 4.8758955e-05 -596.83473 0 531595 -596.83473 -596.83473 -1.728227e-07 -1.8273519e-07 -1.6859824e-07 -1.6713468e-07 -596.83473 0 Loop time of 1.50266 on 1 procs for 736 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.824480563 -596.834727687 -596.834727687 Force two-norm initial, final = 2.99654 1.49067e-09 Force max component initial, final = 2.88561 3.26289e-10 Final line search alpha, max atom move = 1 3.26289e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 69.39 Neigh | 0.27889 | 0.27889 | 0.27889 | 0.0 | 18.56 Comm | 0.066988 | 0.066988 | 0.066988 | 0.0 | 4.46 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.1132 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 194 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531595 -597.0534 -597.0534 -673.16702 231.55801 -187.74033 -2063.3187 -597.0534 0 531600 -597.06376 -597.06376 -243.12977 122.60536 -172.34415 -679.65052 -597.06376 0 531700 -597.06874 -597.06874 11.635432 9.1957993 34.463676 -8.7531792 -597.06874 0 531800 -597.06885 -597.06885 1.0465293 2.2194449 -0.16212981 1.0822729 -597.06885 0 531900 -597.06885 -597.06885 1.3078064 0.98770525 2.7124144 0.22329947 -597.06885 0 532000 -597.06885 -597.06885 -0.034486369 0.11337614 -0.25408724 0.037251992 -597.06885 0 532100 -597.06885 -597.06885 -0.06057008 -0.05547685 0.0017754425 -0.12800883 -597.06885 0 532200 -597.06885 -597.06885 -0.017592203 0.042230448 -0.085664114 -0.0093429439 -597.06885 0 532300 -597.06885 -597.06885 -0.00023291315 -0.00020321078 -0.00023150504 -0.00026402364 -597.06885 0 532400 -597.06885 -597.06885 -4.7636122e-08 -2.7633913e-07 -1.1292539e-07 2.4635615e-07 -597.06885 0 532457 -597.06885 -597.06885 -6.0011959e-08 -1.852537e-07 -1.0688595e-07 1.1210378e-07 -597.06885 0 Loop time of 1.51599 on 1 procs for 862 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.053399906 -597.068851787 -597.068851787 Force two-norm initial, final = 3.64071 4.27998e-10 Force max component initial, final = 3.50352 3.1444e-10 Final line search alpha, max atom move = 1 3.1444e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 74.57 Neigh | 0.19148 | 0.19148 | 0.19148 | 0.0 | 12.63 Comm | 0.057485 | 0.057485 | 0.057485 | 0.0 | 3.79 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1354 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532457 -597.32436 -597.32436 -774.10179 255.98276 -215.62534 -2362.6628 -597.32436 0 532500 -597.34402 -597.34402 -48.140276 -53.461881 171.7807 -262.73965 -597.34402 0 532600 -597.34513 -597.34513 -41.457209 -24.264441 -75.94892 -24.158267 -597.34513 0 532700 -597.3452 -597.3452 2.365618 -0.26822745 -0.11480084 7.4798822 -597.3452 0 532800 -597.34521 -597.34521 0.066042484 2.948747 -1.2556694 -1.4949502 -597.34521 0 532900 -597.34521 -597.34521 0.25147844 0.27644913 1.1789023 -0.70091613 -597.34521 0 533000 -597.34521 -597.34521 -0.14215432 0.18848769 -0.31377704 -0.30117362 -597.34521 0 533100 -597.34521 -597.34521 -0.077415841 0.13853305 -0.074078483 -0.29670209 -597.34521 0 533196 -597.34521 -597.34521 0.0073735432 -0.0052315764 0.0071899609 0.020162245 -597.34521 0 Loop time of 1.51989 on 1 procs for 739 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.324360661 -597.34520725 -597.34520725 Force two-norm initial, final = 4.16907 6.22625e-05 Force max component initial, final = 4.01049 3.42252e-05 Final line search alpha, max atom move = 1 3.42252e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 72.78 Neigh | 0.2192 | 0.2192 | 0.2192 | 0.0 | 14.42 Comm | 0.050925 | 0.050925 | 0.050925 | 0.0 | 3.35 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.05 Other | | 0.1427 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 217 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533196 -597.62954 -597.62954 -858.64006 268.31736 -235.37566 -2608.8619 -597.62954 0 533200 -597.64272 -597.64272 -33.175357 473.34582 2010.9761 -2583.848 -597.64272 0 533300 -597.655 -597.655 -21.706209 -114.93993 145.12675 -95.305444 -597.655 0 533400 -597.65509 -597.65509 -0.48767279 -0.95023823 -1.0228348 0.51005471 -597.65509 0 533500 -597.6551 -597.6551 -0.7697944 -0.83529365 -0.71617166 -0.75791788 -597.6551 0 533600 -597.6551 -597.6551 0.0043112945 0.014659484 0.023671549 -0.025397149 -597.6551 0 533700 -597.6551 -597.6551 -0.16618245 -0.17770607 -0.30449205 -0.016349227 -597.6551 0 533800 -597.6551 -597.6551 -0.0012877723 -0.0024040743 0.00058123221 -0.0020404749 -597.6551 0 533900 -597.6551 -597.6551 -7.8989831e-07 -6.7020516e-05 8.524005e-05 -2.0589229e-05 -597.6551 0 533982 -597.6551 -597.6551 -3.9968846e-08 2.8165188e-08 -1.4327384e-08 -1.3374434e-07 -597.6551 0 Loop time of 2.33603 on 1 procs for 786 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.629536667 -597.655097118 -597.655097118 Force two-norm initial, final = 4.59905 2.54829e-10 Force max component initial, final = 4.42673 2.26949e-10 Final line search alpha, max atom move = 1 2.26949e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7131 | 1.7131 | 1.7131 | 0.0 | 73.33 Neigh | 0.29011 | 0.29011 | 0.29011 | 0.0 | 12.42 Comm | 0.099359 | 0.099359 | 0.099359 | 0.0 | 4.25 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.04 Other | | 0.2324 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533982 -597.95329 -597.95329 -901.29859 258.45401 -279.35582 -2682.994 -597.95329 0 534000 -597.97666 -597.97666 92.434972 89.866837 33.096412 154.34167 -597.97666 0 534100 -597.98071 -597.98071 -59.757084 -70.784006 -102.09273 -6.3945193 -597.98071 0 534200 -597.9809 -597.9809 1.5796565 2.7111449 -2.0309584 4.0587829 -597.9809 0 534300 -597.9809 -597.9809 0.19603622 -1.7656699 5.2379748 -2.8841962 -597.9809 0 534400 -597.9809 -597.9809 -0.60232707 -0.29212457 0.37941562 -1.8942723 -597.9809 0 534500 -597.9809 -597.9809 -0.1031639 0.30030383 -0.50576087 -0.10403466 -597.9809 0 534600 -597.9809 -597.9809 -0.13697478 0.060968396 -0.36770906 -0.10418366 -597.9809 0 534700 -597.9809 -597.9809 0.0073441498 0.066792134 -0.012840357 -0.031919327 -597.9809 0 534800 -597.9809 -597.9809 0.11339643 0.28003971 0.10763644 -0.047486857 -597.9809 0 534900 -597.9809 -597.9809 0.0073012888 -0.010721163 0.019303561 0.013321468 -597.9809 0 535000 -597.9809 -597.9809 0.012929993 -0.032523914 0.028923092 0.042390802 -597.9809 0 535100 -597.9809 -597.9809 2.9544823e-05 0.00013969822 -6.9077749e-05 1.8013996e-05 -597.9809 0 535200 -597.9809 -597.9809 -3.8322869e-05 -6.8554456e-05 -0.00022436435 0.0001779502 -597.9809 0 535300 -597.9809 -597.9809 1.2291e-07 4.268719e-06 -4.7310174e-06 8.3102834e-07 -597.9809 0 535367 -597.9809 -597.9809 2.9100687e-07 -3.0824123e-07 -8.5688209e-08 1.2669501e-06 -597.9809 0 Loop time of 2.79801 on 1 procs for 1385 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.953293563 -597.980902909 -597.980902909 Force two-norm initial, final = 4.73419 2.26229e-09 Force max component initial, final = 4.55068 2.14902e-09 Final line search alpha, max atom move = 1 2.14902e-09 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.202 | 2.202 | 2.202 | 0.0 | 78.70 Neigh | 0.24494 | 0.24494 | 0.24494 | 0.0 | 8.75 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 4.07 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.05 Other | | 0.2352 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 Neighbor list builds = 194 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535367 -598.26707 -598.26707 -855.05718 243.61056 -290.13984 -2518.6423 -598.26707 0 535400 -598.29003 -598.29003 -91.081333 -78.756139 -84.545927 -109.94193 -598.29003 0 535500 -598.29172 -598.29172 17.047873 45.516712 17.55795 -11.931043 -598.29172 0 535600 -598.29181 -598.29181 -0.94433132 -1.283998 -1.3589573 -0.19003868 -598.29181 0 535700 -598.29181 -598.29181 -0.45162629 -1.9157268 -0.68341483 1.2442628 -598.29181 0 535800 -598.29181 -598.29181 -0.0019628417 -0.0051586005 0.051579922 -0.052309847 -598.29181 0 535900 -598.29181 -598.29181 0.032156622 0.00071321445 -0.0045771563 0.10033381 -598.29181 0 536000 -598.29181 -598.29181 0.066691176 0.07920265 0.067587236 0.05328364 -598.29181 0 536100 -598.29181 -598.29181 -0.042257505 -0.015589267 0.0086821932 -0.11986544 -598.29181 0 536200 -598.29181 -598.29181 -5.8034937e-05 -3.1645884e-05 8.2844939e-05 -0.00022530386 -598.29181 0 536255 -598.29181 -598.29181 4.8185068e-07 -3.3922554e-06 2.5893582e-07 4.5788716e-06 -598.29181 0 Loop time of 2.08689 on 1 procs for 888 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.267074341 -598.291812841 -598.291812841 Force two-norm initial, final = 4.45134 1.08716e-08 Force max component initial, final = 4.27015 7.76363e-09 Final line search alpha, max atom move = 1 7.76363e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 68.03 Neigh | 0.41048 | 0.41048 | 0.41048 | 0.0 | 19.67 Comm | 0.085345 | 0.085345 | 0.085345 | 0.0 | 4.09 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.05 Other | | 0.1702 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 238 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536255 -598.52655 -598.52655 -694.98978 207.8009 -248.09527 -2044.675 -598.52655 0 536300 -598.54162 -598.54162 60.543408 334.62767 -3.8337953 -149.16365 -598.54162 0 536400 -598.54259 -598.54259 -25.650606 -43.684019 -68.011372 34.743573 -598.54259 0 536500 -598.54267 -598.54267 -7.4863229 -5.6802557 -1.4965004 -15.282213 -598.54267 0 536600 -598.54267 -598.54267 -1.5337842 0.75476065 -2.0100613 -3.346052 -598.54267 0 536700 -598.54267 -598.54267 -0.40389416 -0.20473524 -2.327875 1.3209278 -598.54267 0 536800 -598.54267 -598.54267 0.0068961316 0.002037899 0.019991301 -0.0013408048 -598.54267 0 536900 -598.54267 -598.54267 0.0036245809 -0.018392852 0.016232315 0.01303428 -598.54267 0 537000 -598.54267 -598.54267 0.00024157207 -0.00076146415 -0.00030640496 0.0017925853 -598.54267 0 537100 -598.54267 -598.54267 0.0001120615 8.4907508e-05 0.00011903762 0.00013223937 -598.54267 0 537200 -598.54267 -598.54267 1.8080349e-06 6.8102247e-06 5.2203485e-07 -1.908155e-06 -598.54267 0 537231 -598.54267 -598.54267 1.2330826e-05 1.9915294e-05 -2.2095578e-06 1.9286742e-05 -598.54267 0 Loop time of 2.01445 on 1 procs for 976 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.526545002 -598.542670558 -598.542670558 Force two-norm initial, final = 3.61736 4.73787e-08 Force max component initial, final = 3.46527 3.37372e-08 Final line search alpha, max atom move = 1 3.37372e-08 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 73.51 Neigh | 0.21656 | 0.21656 | 0.21656 | 0.0 | 10.75 Comm | 0.082788 | 0.082788 | 0.082788 | 0.0 | 4.11 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.06 Other | | 0.2328 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537231 -598.67635 -598.67635 -381.01749 160.67212 -170.01201 -1133.7126 -598.67635 0 537300 -598.68124 -598.68124 -6.304761 -38.92306 33.763082 -13.754304 -598.68124 0 537400 -598.68132 -598.68132 0.40290076 1.9532204 -1.3612095 0.61669137 -598.68132 0 537500 -598.68133 -598.68133 -1.3146202 -0.50843615 -2.0554267 -1.3799979 -598.68133 0 537600 -598.68133 -598.68133 -0.26562014 -1.3265917 -0.13843069 0.66816202 -598.68133 0 537700 -598.68133 -598.68133 0.036673985 0.07511325 -0.056007615 0.090916319 -598.68133 0 537800 -598.68133 -598.68133 0.0012778322 -0.0025976856 0.0039730445 0.0024581376 -598.68133 0 537900 -598.68133 -598.68133 0.0036872055 0.007515497 0.008295876 -0.0047497566 -598.68133 0 537922 -598.68133 -598.68133 0.0027741959 0.0078484331 0.002976593 -0.0025024384 -598.68133 0 Loop time of 1.25095 on 1 procs for 691 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.67634554 -598.681326021 -598.681326021 Force two-norm initial, final = 2.02395 1.49135e-05 Force max component initial, final = 1.92082 1.3294e-05 Final line search alpha, max atom move = 1 1.3294e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94513 | 0.94513 | 0.94513 | 0.0 | 75.55 Neigh | 0.1301 | 0.1301 | 0.1301 | 0.0 | 10.40 Comm | 0.048389 | 0.048389 | 0.048389 | 0.0 | 3.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.1264 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537922 -598.6698 -598.6698 34.398961 76.837396 -63.144599 89.504087 -598.6698 0 538000 -598.66983 -598.66983 -1.5322945 -0.43510069 -1.2490807 -2.9127022 -598.66983 0 538100 -598.66983 -598.66983 0.034293999 0.014895607 -0.03518463 0.12317102 -598.66983 0 538166 -598.66983 -598.66983 0.062112353 0.03879371 0.1186369 0.028906455 -598.66983 0 Loop time of 0.443399 on 1 procs for 244 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.669800946 -598.669831349 -598.669831349 Force two-norm initial, final = 0.229952 0.000237091 Force max component initial, final = 0.151621 0.000200978 Final line search alpha, max atom move = 1 0.000200978 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3255 | 0.3255 | 0.3255 | 0.0 | 73.41 Neigh | 0.041991 | 0.041991 | 0.041991 | 0.0 | 9.47 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.75 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.06 Other | | 0.05896 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538166 -598.50093 -598.50093 494.41729 -3.800047 63.719675 1423.3322 -598.50093 0 538200 -598.50742 -598.50742 -16.902308 -8.1916099 -63.555433 21.040117 -598.50742 0 538300 -598.50792 -598.50792 -5.9869501 -14.324111 5.5716266 -9.2083664 -598.50792 0 538400 -598.50794 -598.50794 1.5117789 5.6009702 -2.804108 1.7384745 -598.50794 0 538500 -598.50795 -598.50795 2.247274 0.99615925 3.4541222 2.2915406 -598.50795 0 538600 -598.50795 -598.50795 -0.023039512 -0.020521714 -0.12124635 0.072649526 -598.50795 0 538700 -598.50795 -598.50795 0.20203544 0.32387636 0.18373259 0.098497364 -598.50795 0 538800 -598.50795 -598.50795 -0.03918442 0.01479831 -0.046747592 -0.085603979 -598.50795 0 538837 -598.50795 -598.50795 0.021405435 -0.0046631477 0.08154483 -0.012665379 -598.50795 0 Loop time of 1.20022 on 1 procs for 671 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.500934036 -598.507946262 -598.507946262 Force two-norm initial, final = 2.49301 0.000144186 Force max component initial, final = 2.41117 0.000138162 Final line search alpha, max atom move = 1 0.000138162 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89636 | 0.89636 | 0.89636 | 0.0 | 74.68 Neigh | 0.14613 | 0.14613 | 0.14613 | 0.0 | 12.18 Comm | 0.046267 | 0.046267 | 0.046267 | 0.0 | 3.85 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.1105 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538837 -598.2122 -598.2122 847.00556 -128.3627 164.90768 2504.4717 -598.2122 0 538900 -598.23263 -598.23263 -18.978351 -12.74807 -22.064535 -22.122449 -598.23263 0 539000 -598.2331 -598.2331 -2.1002828 -32.45163 12.869552 13.281229 -598.2331 0 539100 -598.23311 -598.23311 -2.2884603 -0.77181004 -1.8504587 -4.2431121 -598.23311 0 539200 -598.23311 -598.23311 -0.33213895 -0.14004697 -2.2248233 1.3684534 -598.23311 0 539300 -598.23311 -598.23311 0.0048459896 -0.001678337 0.0075067607 0.0087095452 -598.23311 0 539400 -598.23311 -598.23311 0.020256567 0.018456853 0.01992714 0.022385708 -598.23311 0 539426 -598.23311 -598.23311 0.051509392 0.022292519 0.073024402 0.059211255 -598.23311 0 Loop time of 1.38031 on 1 procs for 589 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.212196236 -598.23311116 -598.23311116 Force two-norm initial, final = 4.39813 0.000176937 Force max component initial, final = 4.24345 0.000123762 Final line search alpha, max atom move = 1 0.000123762 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 73.20 Neigh | 0.19703 | 0.19703 | 0.19703 | 0.0 | 14.27 Comm | 0.071783 | 0.071783 | 0.071783 | 0.0 | 5.20 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.1003 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539426 -597.86599 -597.86599 1068.4305 -195.06095 219.04043 3181.3121 -597.86599 0 539500 -597.89741 -597.89741 31.387132 28.414865 44.134782 21.61175 -597.89741 0 539600 -597.89811 -597.89811 2.571162 3.2543741 3.5050968 0.95401504 -597.89811 0 539700 -597.89814 -597.89814 4.0315902 9.3911705 1.9122101 0.79138989 -597.89814 0 539800 -597.89814 -597.89814 0.68243012 2.2438667 2.0789747 -2.275551 -597.89814 0 539900 -597.89814 -597.89814 0.75426404 1.197447 0.87196385 0.19338131 -597.89814 0 540000 -597.89814 -597.89814 0.40680876 -0.01292683 2.0555179 -0.82216479 -597.89814 0 540100 -597.89814 -597.89814 0.27527596 -0.033291104 0.41709673 0.44202226 -597.89814 0 540200 -597.89814 -597.89814 1.8359487e-05 0.00026420282 0.00091354851 -0.0011226729 -597.89814 0 540300 -597.89814 -597.89814 -0.00051066776 0.00027450927 -0.00040932198 -0.0013971906 -597.89814 0 540400 -597.89814 -597.89814 3.1909083e-05 -0.00011212765 -0.00024442251 0.0004522774 -597.89814 0 540500 -597.89814 -597.89814 -4.0186451e-07 -2.2060251e-06 -4.2184076e-08 1.0426157e-06 -597.89814 0 540553 -597.89814 -597.89814 -8.5109469e-09 -1.0560863e-08 -4.9985457e-09 -9.9734315e-09 -597.89814 0 Loop time of 2.41873 on 1 procs for 1127 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.865986001 -597.898141479 -597.898141479 Force two-norm initial, final = 5.58771 4.23361e-11 Force max component initial, final = 5.39198 1.79093e-11 Final line search alpha, max atom move = 1 1.79093e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7432 | 1.7432 | 1.7432 | 0.0 | 72.07 Neigh | 0.38847 | 0.38847 | 0.38847 | 0.0 | 16.06 Comm | 0.080468 | 0.080468 | 0.080468 | 0.0 | 3.33 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.06 Other | | 0.205 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540553 -597.51276 -597.51276 1136.4543 -247.56388 245.24521 3411.6816 -597.51276 0 540600 -597.5474 -597.5474 27.586701 -223.93513 44.342764 262.35248 -597.5474 0 540700 -597.54863 -597.54863 -23.830686 -12.104783 -39.373545 -20.01373 -597.54863 0 540800 -597.54865 -597.54865 8.2636102 2.7257231 14.50614 7.5589676 -597.54865 0 540900 -597.54866 -597.54866 0.87685943 5.0421515 -1.6456301 -0.76594315 -597.54866 0 541000 -597.54866 -597.54866 -0.056984204 -0.0048157267 -0.19892844 0.032791552 -597.54866 0 541100 -597.54866 -597.54866 -0.097909015 -0.17327025 -0.094308556 -0.026148236 -597.54866 0 541200 -597.54866 -597.54866 -0.039596192 -0.13793551 0.21651783 -0.19737089 -597.54866 0 541300 -597.54866 -597.54866 -0.0051507094 -0.0088596685 -0.007533489 0.00094102922 -597.54866 0 541400 -597.54866 -597.54866 -0.001655757 -0.002502736 -0.001244373 -0.001220162 -597.54866 0 541500 -597.54866 -597.54866 -1.5887428e-06 5.8710429e-06 -3.1851852e-06 -7.4520863e-06 -597.54866 0 541600 -597.54866 -597.54866 -1.9794526e-07 -2.2141206e-07 -2.1622501e-07 -1.561987e-07 -597.54866 0 541700 -597.54866 -597.54866 -1.1378919e-07 -6.5949195e-08 -6.0678259e-08 -2.1474012e-07 -597.54866 0 541702 -597.54866 -597.54866 -5.3649604e-09 -6.6412007e-09 -7.923371e-09 -1.5303096e-09 -597.54866 0 Loop time of 2.29513 on 1 procs for 1149 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.512764525 -597.54865803 -597.54865803 Force two-norm initial, final = 5.99583 3.86326e-11 Force max component initial, final = 5.78482 1.34399e-11 Final line search alpha, max atom move = 1 1.34399e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7002 | 1.7002 | 1.7002 | 0.0 | 74.08 Neigh | 0.25991 | 0.25991 | 0.25991 | 0.0 | 11.32 Comm | 0.085382 | 0.085382 | 0.085382 | 0.0 | 3.72 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.02 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.06 Other | | 0.2479 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541702 -597.37422 -597.37422 520.7988 120.2248 -128.85549 1571.0271 -597.37422 0 541800 -597.38212 -597.38212 21.228482 54.493357 26.719985 -17.527895 -597.38212 0 541900 -597.38223 -597.38223 0.43343214 -1.6460229 1.9371969 1.0091224 -597.38223 0 542000 -597.38223 -597.38223 0.38810642 0.20027245 0.61101643 0.35303038 -597.38223 0 542100 -597.38223 -597.38223 0.18103312 -1.1986786 0.51443523 1.2273428 -597.38223 0 542200 -597.38223 -597.38223 0.074503788 -0.19599842 0.37043531 0.049074474 -597.38223 0 542300 -597.38223 -597.38223 0.087960509 -0.30429103 0.38769487 0.18047768 -597.38223 0 542400 -597.38223 -597.38223 -0.044952675 -0.0011324887 -0.044913707 -0.088811831 -597.38223 0 542500 -597.38223 -597.38223 -0.0010842286 -0.0039834297 0.0034891694 -0.0027584255 -597.38223 0 542576 -597.38223 -597.38223 -5.4918699e-05 1.902758e-05 -3.3493988e-05 -0.00015028969 -597.38223 0 Loop time of 1.72603 on 1 procs for 874 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.374222098 -597.382229706 -597.382229706 Force two-norm initial, final = 2.76322 4.49873e-07 Force max component initial, final = 2.66501 2.54938e-07 Final line search alpha, max atom move = 1 2.54938e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 74.29 Neigh | 0.20624 | 0.20624 | 0.20624 | 0.0 | 11.95 Comm | 0.066183 | 0.066183 | 0.066183 | 0.0 | 3.83 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.06 Other | | 0.17 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 169 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542576 -597.00869 -597.00869 1111.4988 -262.98325 186.19209 3411.2875 -597.00869 0 542600 -597.03981 -597.03981 -39.585944 6.0637138 -44.49228 -80.329266 -597.03981 0 542700 -597.04378 -597.04378 -22.401327 11.917941 -53.23614 -25.885783 -597.04378 0 542800 -597.04384 -597.04384 -6.673094 0.50003331 -10.668199 -9.8511166 -597.04384 0 542900 -597.04384 -597.04384 -1.0235709 -2.6308956 -2.6130544 2.1732373 -597.04384 0 543000 -597.04384 -597.04384 -0.028194196 0.049467518 -0.11909136 -0.014958749 -597.04384 0 543100 -597.04384 -597.04384 0.0017365991 0.0030078059 0.0016719454 0.00053004598 -597.04384 0 543200 -597.04384 -597.04384 -0.00068848745 -0.00052732492 -0.0010022409 -0.00053589656 -597.04384 0 543300 -597.04384 -597.04384 4.5865222e-08 -5.078877e-06 5.2281041e-06 -1.1631418e-08 -597.04384 0 543367 -597.04384 -597.04384 6.9974047e-09 9.0998383e-08 -7.4598662e-08 4.5924924e-09 -597.04384 0 Loop time of 1.73549 on 1 procs for 791 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.008689035 -597.043842218 -597.043842218 Force two-norm initial, final = 5.98858 2.02538e-10 Force max component initial, final = 5.788 1.54485e-10 Final line search alpha, max atom move = 1 1.54485e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 73.95 Neigh | 0.20492 | 0.20492 | 0.20492 | 0.0 | 11.81 Comm | 0.074683 | 0.074683 | 0.074683 | 0.0 | 4.30 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.06 Other | | 0.1714 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543367 -596.71648 -596.71648 991.26687 -261.71496 180.78677 3054.7288 -596.71648 0 543400 -596.74282 -596.74282 12.22435 103.06221 -84.126979 17.737817 -596.74282 0 543500 -596.74454 -596.74454 -13.136398 -15.244655 -14.498482 -9.6660578 -596.74454 0 543600 -596.74466 -596.74466 -11.259301 -8.7752093 -10.252688 -14.750006 -596.74466 0 543700 -596.74467 -596.74467 -0.16028569 0.81501683 -2.0025485 0.70667463 -596.74467 0 543800 -596.74467 -596.74467 -0.15993489 -2.5592733 1.0064636 1.073005 -596.74467 0 543900 -596.74467 -596.74467 0.00041826411 -0.00061575623 -0.00015202596 0.0020225745 -596.74467 0 544000 -596.74467 -596.74467 8.9873007e-05 0.00011688108 9.4655978e-05 5.8081964e-05 -596.74467 0 544100 -596.74467 -596.74467 -3.4126819e-08 -4.3953656e-08 -3.9988196e-08 -1.8438604e-08 -596.74467 0 544147 -596.74467 -596.74467 -2.1715546e-09 6.0302219e-08 -2.7647875e-08 -3.9169008e-08 -596.74467 0 Loop time of 1.80387 on 1 procs for 780 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.716480035 -596.744669243 -596.744669243 Force two-norm initial, final = 5.36683 1.33134e-10 Force max component initial, final = 5.18541 1.02414e-10 Final line search alpha, max atom move = 1 1.02414e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 73.03 Neigh | 0.25111 | 0.25111 | 0.25111 | 0.0 | 13.92 Comm | 0.074258 | 0.074258 | 0.074258 | 0.0 | 4.12 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0092182 | 0.0092182 | 0.0092182 | 0.0 | 0.51 Other | | 0.1517 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544147 -596.47012 -596.47012 855.08673 -236.74869 154.88943 2647.1194 -596.47012 0 544200 -596.48974 -596.48974 13.419149 -7.2703681 23.316858 24.210957 -596.48974 0 544300 -596.49097 -596.49097 11.884768 5.8842596 5.3104092 24.459635 -596.49097 0 544400 -596.49098 -596.49098 2.0405516 10.217098 -2.6032124 -1.4922308 -596.49098 0 544500 -596.49099 -596.49099 0.44931059 -1.896894 1.040984 2.2038418 -596.49099 0 544600 -596.49099 -596.49099 0.0088536157 0.053392538 -0.04429914 0.017467449 -596.49099 0 544700 -596.49099 -596.49099 -0.023918495 -0.055132237 0.012287788 -0.028911036 -596.49099 0 544800 -596.49099 -596.49099 -0.015214973 -0.13948818 0.11413278 -0.02028952 -596.49099 0 544900 -596.49099 -596.49099 0.0072280526 0.014273895 0.0074360093 -2.5746336e-05 -596.49099 0 545000 -596.49099 -596.49099 0.0048688623 0.0098591704 0.0027008279 0.0020465886 -596.49099 0 545098 -596.49099 -596.49099 6.5294799e-05 0.0007337751 0.00022684772 -0.00076473843 -596.49099 0 Loop time of 1.91937 on 1 procs for 951 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.470115931 -596.490986832 -596.490986832 Force two-norm initial, final = 4.64839 2.09294e-06 Force max component initial, final = 4.4954 1.29868e-06 Final line search alpha, max atom move = 1 1.29868e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 74.24 Neigh | 0.2269 | 0.2269 | 0.2269 | 0.0 | 11.82 Comm | 0.074054 | 0.074054 | 0.074054 | 0.0 | 3.86 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.06 Other | | 0.192 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545098 -596.2704 -596.2704 687.41897 -207.36422 121.78844 2147.8327 -596.2704 0 545100 -596.27129 -596.27129 21.13917 190.52327 161.2773 -288.38306 -596.27129 0 545200 -596.28431 -596.28431 -46.832782 -72.507734 -125.59558 57.604971 -596.28431 0 545300 -596.28441 -596.28441 0.98965488 1.0363016 1.0458196 0.88684348 -596.28441 0 545400 -596.28441 -596.28441 -3.4518065 -8.2886686 -3.4396326 1.3728818 -596.28441 0 545500 -596.28441 -596.28441 0.6576195 0.70250607 0.99760437 0.27274806 -596.28441 0 545600 -596.28441 -596.28441 -0.020941945 -0.008048932 0.0033751817 -0.058152085 -596.28441 0 545700 -596.28441 -596.28441 0.0014225564 0.003666504 0.0024885809 -0.0018874155 -596.28441 0 545800 -596.28441 -596.28441 0.0014897204 4.571256e-05 0.0024971182 0.0019263304 -596.28441 0 545900 -596.28441 -596.28441 -1.163397e-06 -2.3691352e-06 -1.1871028e-06 6.6046868e-08 -596.28441 0 545946 -596.28441 -596.28441 -4.0629753e-08 -9.2850181e-08 -5.2171218e-08 2.313214e-08 -596.28441 0 Loop time of 1.75618 on 1 procs for 848 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.2703954 -596.284413662 -596.284413662 Force two-norm initial, final = 3.77454 2.99069e-10 Force max component initial, final = 3.64886 1.57794e-10 Final line search alpha, max atom move = 1 1.57794e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 73.68 Neigh | 0.21134 | 0.21134 | 0.21134 | 0.0 | 12.03 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 4.10 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.06 Other | | 0.1776 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545946 -596.11647 -596.11647 528.09697 -165.61151 91.06214 1658.8403 -596.11647 0 546000 -596.12463 -596.12463 -45.853493 -68.906439 -15.956817 -52.697222 -596.12463 0 546100 -596.12492 -596.12492 1.9057905 0.47754301 3.4831816 1.7566469 -596.12492 0 546200 -596.12493 -596.12493 1.3966738 -0.59640522 2.2014381 2.5849885 -596.12493 0 546300 -596.12493 -596.12493 0.16172195 0.14021362 0.27408605 0.07086619 -596.12493 0 546400 -596.12493 -596.12493 0.081760688 0.059739223 0.10250105 0.083041797 -596.12493 0 546500 -596.12493 -596.12493 0.017314279 0.030505217 -0.0070225713 0.028460192 -596.12493 0 546600 -596.12493 -596.12493 0.022382739 0.016786714 0.053064027 -0.0027025241 -596.12493 0 546640 -596.12493 -596.12493 0.0063488749 0.0018537623 0.0088194829 0.0083733795 -596.12493 0 Loop time of 1.43751 on 1 procs for 694 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.116468249 -596.124926682 -596.124926682 Force two-norm initial, final = 2.91549 3.10625e-05 Force max component initial, final = 2.81901 1.4991e-05 Final line search alpha, max atom move = 1 1.4991e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 71.91 Neigh | 0.20611 | 0.20611 | 0.20611 | 0.0 | 14.34 Comm | 0.05725 | 0.05725 | 0.05725 | 0.0 | 3.98 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1393 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546640 -596.00758 -596.00758 363.37354 -142.09526 63.684748 1168.5311 -596.00758 0 546700 -596.01164 -596.01164 -16.37655 -24.858921 -15.464681 -8.8060468 -596.01164 0 546800 -596.01185 -596.01185 -4.3963795 10.933593 -22.778735 -1.3439957 -596.01185 0 546900 -596.01185 -596.01185 -0.35830695 -0.35086386 -0.46648135 -0.25757565 -596.01185 0 547000 -596.01185 -596.01185 0.13594442 -0.12778756 0.15955493 0.3760659 -596.01185 0 547100 -596.01185 -596.01185 0.015573816 -0.0042043999 0.40018758 -0.34926174 -596.01185 0 547200 -596.01185 -596.01185 -0.158392 -0.1487615 -0.26394705 -0.062467452 -596.01185 0 547300 -596.01185 -596.01185 0.11625117 0.019050183 0.082906004 0.24679733 -596.01185 0 547400 -596.01185 -596.01185 -0.0093218944 -0.01343428 -0.0054850317 -0.0090463719 -596.01185 0 547500 -596.01185 -596.01185 -4.9396403e-05 6.0026138e-06 2.9195334e-06 -0.00015711136 -596.01185 0 547600 -596.01185 -596.01185 -3.134144e-05 -2.5730237e-05 -9.1583904e-05 2.3289821e-05 -596.01185 0 547690 -596.01185 -596.01185 -2.662028e-07 -3.7545785e-07 -2.125472e-07 -2.1060336e-07 -596.01185 0 Loop time of 1.93871 on 1 procs for 1050 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.007581203 -596.011850335 -596.011850335 Force two-norm initial, final = 2.05844 1.41801e-09 Force max component initial, final = 1.98627 6.38327e-10 Final line search alpha, max atom move = 1 6.38327e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 76.93 Neigh | 0.19618 | 0.19618 | 0.19618 | 0.0 | 10.12 Comm | 0.071207 | 0.071207 | 0.071207 | 0.0 | 3.67 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.07 Other | | 0.1783 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547690 -595.94273 -595.94273 234.74381 -54.48826 45.097232 713.62246 -595.94273 0 547700 -595.94396 -595.94396 -144.12115 -148.98131 -198.77063 -84.611503 -595.94396 0 547800 -595.94429 -595.94429 -7.2168123 -0.53680451 -13.498797 -7.614835 -595.94429 0 547900 -595.9443 -595.9443 1.2011618 0.62401348 0.15253011 2.8269418 -595.9443 0 548000 -595.9443 -595.9443 -1.7328496 -1.872765 -1.2969176 -2.0288663 -595.9443 0 548100 -595.9443 -595.9443 -0.0043551341 -0.0022894677 -0.0085947536 -0.0021811812 -595.9443 0 548200 -595.9443 -595.9443 0.0085100678 0.0075061983 0.0057435815 0.012280424 -595.9443 0 548300 -595.9443 -595.9443 0.00045391076 -5.652237e-05 2.3335928e-05 0.0013949187 -595.9443 0 548400 -595.9443 -595.9443 1.5823271e-07 -1.3587342e-05 5.6383116e-06 8.423728e-06 -595.9443 0 548448 -595.9443 -595.9443 6.9679106e-07 1.0237188e-06 7.0536055e-07 3.6129379e-07 -595.9443 0 Loop time of 1.26041 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.942729579 -595.94429804 -595.94429804 Force two-norm initial, final = 1.25096 3.78476e-09 Force max component initial, final = 1.21323 1.74062e-09 Final line search alpha, max atom move = 1 1.74062e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94279 | 0.94279 | 0.94279 | 0.0 | 74.80 Neigh | 0.15088 | 0.15088 | 0.15088 | 0.0 | 11.97 Comm | 0.048914 | 0.048914 | 0.048914 | 0.0 | 3.88 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.1169 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548448 -595.92141 -595.92141 76.455636 -17.583999 13.449151 233.50176 -595.92141 0 548500 -595.92158 -595.92158 1.5637792 10.02253 3.2951715 -8.6263643 -595.92158 0 548600 -595.92159 -595.92159 0.73391666 3.2910383 -0.24658741 -0.84270086 -595.92159 0 548700 -595.92159 -595.92159 -0.0082562609 -0.10985605 -0.12522945 0.21031672 -595.92159 0 548800 -595.92159 -595.92159 -0.009643894 0.0015841421 0.01566205 -0.046177874 -595.92159 0 548900 -595.92159 -595.92159 -2.9741198e-05 0.00099815545 -0.00046704016 -0.00062033888 -595.92159 0 549000 -595.92159 -595.92159 -2.6719409e-06 -1.2555318e-06 -3.1030066e-06 -3.6572842e-06 -595.92159 0 549060 -595.92159 -595.92159 -1.8166993e-08 2.2638767e-07 6.6304461e-08 -3.4719311e-07 -595.92159 0 Loop time of 1.01822 on 1 procs for 612 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.921412045 -595.921587978 -595.921587978 Force two-norm initial, final = 0.409602 7.17045e-10 Force max component initial, final = 0.39702 5.90328e-10 Final line search alpha, max atom move = 1 5.90328e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82161 | 0.82161 | 0.82161 | 0.0 | 80.69 Neigh | 0.069473 | 0.069473 | 0.069473 | 0.0 | 6.82 Comm | 0.035101 | 0.035101 | 0.035101 | 0.0 | 3.45 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.09125 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549060 -595.94346 -595.94346 -69.232881 25.09865 -8.8028772 -223.99442 -595.94346 0 549100 -595.94361 -595.94361 -8.1716823 -21.162888 3.7173679 -7.0695273 -595.94361 0 549200 -595.94362 -595.94362 0.16219739 -0.16026907 0.12218575 0.52467549 -595.94362 0 549300 -595.94362 -595.94362 0.27270954 0.43697757 0.10430906 0.276842 -595.94362 0 549400 -595.94362 -595.94362 0.56350404 1.6476745 0.28327359 -0.24043601 -595.94362 0 549500 -595.94362 -595.94362 -0.027189042 0.052085307 -0.081033622 -0.05261881 -595.94362 0 549530 -595.94362 -595.94362 -0.0084720459 -0.0027046957 -0.027233071 0.0045216288 -595.94362 0 Loop time of 0.770126 on 1 procs for 470 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.943464468 -595.943621748 -595.943621748 Force two-norm initial, final = 0.393266 4.96506e-05 Force max component initial, final = 0.380869 4.63042e-05 Final line search alpha, max atom move = 1 4.63042e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 79.42 Neigh | 0.058935 | 0.058935 | 0.058935 | 0.0 | 7.65 Comm | 0.028213 | 0.028213 | 0.028213 | 0.0 | 3.66 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.07077 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549530 -596.00902 -596.00902 -208.50472 68.743427 -36.266768 -657.99082 -596.00902 0 549600 -596.01042 -596.01042 10.085112 27.027058 -29.619048 32.847327 -596.01042 0 549700 -596.01046 -596.01046 -2.3199051 -3.673801 -0.6873082 -2.598606 -596.01046 0 549800 -596.01046 -596.01046 0.1381603 -1.152428 0.29248402 1.2744249 -596.01046 0 549900 -596.01046 -596.01046 -0.012728046 -0.058663778 -0.026536087 0.047015725 -596.01046 0 549968 -596.01046 -596.01046 0.0021115319 0.0002178612 0.0024213651 0.0036953694 -596.01046 0 Loop time of 0.8039 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.009021922 -596.010464737 -596.010464737 Force two-norm initial, final = 1.15671 1.35948e-05 Force max component initial, final = 1.11878 6.2832e-06 Final line search alpha, max atom move = 1 6.2832e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5551 | 0.5551 | 0.5551 | 0.0 | 69.05 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 18.06 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 4.11 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.06991 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549968 -596.11854 -596.11854 -341.82955 119.00005 -59.784234 -1084.7045 -596.11854 0 550000 -596.12218 -596.12218 -143.62791 -117.89671 -188.99209 -123.99493 -596.12218 0 550100 -596.12253 -596.12253 -6.395535 6.0859295 -6.3962474 -18.876287 -596.12253 0 550200 -596.12254 -596.12254 -1.3049131 -1.2208615 -0.99755894 -1.6963188 -596.12254 0 550300 -596.12254 -596.12254 0.29641063 -0.44480612 1.7123958 -0.37835784 -596.12254 0 550400 -596.12255 -596.12255 -0.035361077 -0.022976138 -0.075021149 -0.0080859458 -596.12255 0 550500 -596.12255 -596.12255 -0.0024094282 -0.0018503012 0.0047704325 -0.010148416 -596.12255 0 550600 -596.12255 -596.12255 -0.00030811857 -0.00079239833 0.00028594164 -0.00041789901 -596.12255 0 550700 -596.12255 -596.12255 -3.9115153e-05 -3.5228396e-05 -4.3750405e-05 -3.8366658e-05 -596.12255 0 550800 -596.12255 -596.12255 7.470065e-08 5.1325975e-08 7.0081286e-08 1.0269469e-07 -596.12255 0 550847 -596.12255 -596.12255 -1.7238399e-08 -9.6804084e-09 -2.3180251e-08 -1.8854537e-08 -596.12255 0 Loop time of 1.39256 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.118542053 -596.122545167 -596.122545167 Force two-norm initial, final = 1.90798 5.4216e-11 Force max component initial, final = 1.84412 3.94028e-11 Final line search alpha, max atom move = 1 3.94028e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 78.21 Neigh | 0.11477 | 0.11477 | 0.11477 | 0.0 | 8.24 Comm | 0.05325 | 0.05325 | 0.05325 | 0.0 | 3.82 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.07 Other | | 0.1343 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550847 -596.27301 -596.27301 -478.19342 145.60429 -80.69576 -1499.4888 -596.27301 0 550900 -596.28042 -596.28042 10.617002 26.395534 19.135001 -13.679528 -596.28042 0 551000 -596.28082 -596.28082 -7.7940937 -5.6583762 14.358612 -32.082517 -596.28082 0 551100 -596.28082 -596.28082 -0.19093294 -0.26764696 -0.28224207 -0.022909784 -596.28082 0 551200 -596.28082 -596.28082 2.1022283 -0.41196406 3.5175437 3.2011052 -596.28082 0 551300 -596.28082 -596.28082 0.31450429 0.59530553 0.36990204 -0.021694691 -596.28082 0 551400 -596.28082 -596.28082 0.017666113 0.028627275 0.01333171 0.011039352 -596.28082 0 551500 -596.28082 -596.28082 0.00038185289 0.0003661045 0.0021252721 -0.0013458179 -596.28082 0 551600 -596.28082 -596.28082 -5.6861253e-05 -5.0429422e-05 -7.3552103e-05 -4.6602233e-05 -596.28082 0 551633 -596.28082 -596.28082 -9.7536308e-08 -2.1811268e-07 4.2947275e-07 -5.0396899e-07 -596.28082 0 Loop time of 1.28128 on 1 procs for 786 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.273012555 -596.280824219 -596.280824219 Force two-norm initial, final = 2.63438 1.18707e-09 Force max component initial, final = 2.54886 8.56657e-10 Final line search alpha, max atom move = 1 8.56657e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95718 | 0.95718 | 0.95718 | 0.0 | 74.71 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 12.62 Comm | 0.049623 | 0.049623 | 0.049623 | 0.0 | 3.87 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.1117 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551633 -596.47343 -596.47343 -616.81695 174.49704 -115.64428 -1909.3036 -596.47343 0 551700 -596.4859 -596.4859 -111.11899 -94.870431 -254.85295 16.366405 -596.4859 0 551800 -596.48625 -596.48625 -11.417445 -31.125756 1.8736777 -5.0002572 -596.48625 0 551900 -596.48626 -596.48626 2.5109339 4.092232 -0.56024064 4.0008102 -596.48626 0 552000 -596.48626 -596.48626 0.18165716 0.70454342 0.28732496 -0.44689691 -596.48626 0 552100 -596.48626 -596.48626 -0.00062941669 -0.0087105065 -0.0073482744 0.014170531 -596.48626 0 552200 -596.48626 -596.48626 0.00038175468 0.00016397715 0.0006084304 0.0003728565 -596.48626 0 552214 -596.48626 -596.48626 0.0043516306 0.0027521043 0.0055212721 0.0047815154 -596.48626 0 Loop time of 1.36673 on 1 procs for 581 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.47342705 -596.486260196 -596.486260196 Force two-norm initial, final = 3.35314 1.3406e-05 Force max component initial, final = 3.24468 9.38026e-06 Final line search alpha, max atom move = 1 9.38026e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 76.40 Neigh | 0.18496 | 0.18496 | 0.18496 | 0.0 | 13.53 Comm | 0.048035 | 0.048035 | 0.048035 | 0.0 | 3.51 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.04 Other | | 0.08884 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552214 -596.72016 -596.72016 -738.19452 188.8011 -130.97805 -2272.4066 -596.72016 0 552300 -596.73842 -596.73842 -4.2594781 5.8300697 38.640561 -57.249065 -596.73842 0 552400 -596.73891 -596.73891 -7.6089862 -8.1123571 -7.7599625 -6.954639 -596.73891 0 552500 -596.73893 -596.73893 -4.301737 -5.6972089 -2.986233 -4.221769 -596.73893 0 552600 -596.73894 -596.73894 0.12263982 0.7671105 0.070477616 -0.46966865 -596.73894 0 552700 -596.73894 -596.73894 -0.72048299 -0.57456948 0.57619252 -2.163072 -596.73894 0 552800 -596.73894 -596.73894 -0.0052562882 -0.054720794 0.0080055803 0.030946349 -596.73894 0 552900 -596.73894 -596.73894 -0.0736085 -0.032121852 -0.10097915 -0.087724495 -596.73894 0 553000 -596.73894 -596.73894 -0.0035504964 7.406168e-06 -0.0060111476 -0.0046477478 -596.73894 0 553100 -596.73894 -596.73894 4.1511284e-08 8.3210791e-07 1.7439791e-06 -2.4515531e-06 -596.73894 0 553166 -596.73894 -596.73894 7.0291836e-08 -4.9825643e-07 -1.5649442e-07 8.6562636e-07 -596.73894 0 Loop time of 1.92434 on 1 procs for 952 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.7201565 -596.738936507 -596.738936507 Force two-norm initial, final = 3.98885 1.77349e-09 Force max component initial, final = 3.86053 1.47061e-09 Final line search alpha, max atom move = 1 1.47061e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 71.88 Neigh | 0.3221 | 0.3221 | 0.3221 | 0.0 | 16.74 Comm | 0.066556 | 0.066556 | 0.066556 | 0.0 | 3.46 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.05 Other | | 0.1513 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 226 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553166 -597.01183 -597.01183 -848.68142 204.67435 -152.00207 -2598.7165 -597.01183 0 553200 -597.03468 -597.03468 24.956487 -39.170008 66.149216 47.890252 -597.03468 0 553300 -597.03681 -597.03681 -3.829193 16.387813 -14.528786 -13.346607 -597.03681 0 553400 -597.03687 -597.03687 0.31968086 0.23006645 0.56269349 0.16628265 -597.03687 0 553500 -597.03688 -597.03688 -1.6002879 -2.5383976 -1.5862364 -0.67622951 -597.03688 0 553600 -597.03688 -597.03688 -0.003931639 0.021070886 -0.030023283 -0.0028425196 -597.03688 0 553700 -597.03688 -597.03688 -0.030799344 -0.049954924 -0.015639252 -0.026803857 -597.03688 0 553800 -597.03688 -597.03688 -0.0026192071 -0.0033536032 0.011698992 -0.01620301 -597.03688 0 553876 -597.03688 -597.03688 -0.010762803 -0.0093978471 -0.0052610311 -0.01762953 -597.03688 0 Loop time of 1.15277 on 1 procs for 710 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.011834296 -597.036877554 -597.036877554 Force two-norm initial, final = 4.56131 3.55054e-05 Force max component initial, final = 4.41324 2.99398e-05 Final line search alpha, max atom move = 1 2.99398e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.848 | 0.848 | 0.848 | 0.0 | 73.56 Neigh | 0.16071 | 0.16071 | 0.16071 | 0.0 | 13.94 Comm | 0.044425 | 0.044425 | 0.044425 | 0.0 | 3.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.09877 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 Neighbor list builds = 161 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553876 -597.34277 -597.34277 -954.54764 189.05819 -167.58493 -2885.1162 -597.34277 0 553900 -597.37084 -597.37084 145.89291 293.98085 21.194727 122.50315 -597.37084 0 554000 -597.37373 -597.37373 -1.2889534 -3.0792499 -9.7666215 8.9790113 -597.37373 0 554100 -597.37382 -597.37382 -2.7807435 -4.1212393 -3.3819445 -0.83904666 -597.37382 0 554200 -597.37383 -597.37383 0.99700487 4.6075833 2.2060033 -3.8225719 -597.37383 0 554300 -597.37383 -597.37383 0.96429969 2.1055794 0.57771854 0.20960111 -597.37383 0 554400 -597.37383 -597.37383 -0.087316115 -0.091274837 -0.080300462 -0.090373045 -597.37383 0 554500 -597.37383 -597.37383 -0.0002422643 -0.00023708885 -0.0002613568 -0.00022834726 -597.37383 0 554600 -597.37383 -597.37383 4.131526e-05 4.2031477e-05 -2.9937059e-06 8.4908009e-05 -597.37383 0 554700 -597.37383 -597.37383 6.0081346e-08 5.7070372e-08 9.0412804e-08 3.2760862e-08 -597.37383 0 554771 -597.37383 -597.37383 4.6034071e-08 2.8838308e-08 5.1675802e-08 5.7588103e-08 -597.37383 0 Loop time of 1.56763 on 1 procs for 895 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.342768101 -597.373827094 -597.373827094 Force two-norm initial, final = 5.05746 1.65711e-10 Force max component initial, final = 4.89755 9.77606e-11 Final line search alpha, max atom move = 1 9.77606e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 72.93 Neigh | 0.2285 | 0.2285 | 0.2285 | 0.0 | 14.58 Comm | 0.059206 | 0.059206 | 0.059206 | 0.0 | 3.78 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.06 Other | | 0.1355 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 216 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554771 -597.70134 -597.70134 -977.08673 182.59769 -152.32097 -2961.5369 -597.70134 0 554800 -597.73192 -597.73192 -0.050542763 108.29224 -182.78556 74.341689 -597.73192 0 554900 -597.73544 -597.73544 6.515214 25.268417 -24.206033 18.483257 -597.73544 0 555000 -597.73567 -597.73567 -5.3533999 -39.56383 -15.267223 38.770853 -597.73567 0 555100 -597.73568 -597.73568 -0.89604048 0.16082846 -1.4394884 -1.4094615 -597.73568 0 555200 -597.73568 -597.73568 0.1802404 -0.36573225 0.3593506 0.54710284 -597.73568 0 555300 -597.73568 -597.73568 0.02393933 0.1135833 -0.47120704 0.42944173 -597.73568 0 555400 -597.73568 -597.73568 -0.001449816 -0.001253723 -0.001306385 -0.0017893401 -597.73568 0 555500 -597.73568 -597.73568 4.274019e-09 -1.0419151e-07 1.99011e-07 -8.1997433e-08 -597.73568 0 555600 -597.73568 -597.73568 4.471095e-09 -4.4649426e-11 1.1691594e-08 1.7663405e-09 -597.73568 0 555603 -597.73568 -597.73568 4.1606518e-09 1.1813488e-08 4.6092482e-10 2.0754314e-10 -597.73568 0 Loop time of 1.46741 on 1 procs for 832 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.701336188 -597.735680935 -597.735680935 Force two-norm initial, final = 5.19484 2.37913e-11 Force max component initial, final = 5.02495 2.00326e-11 Final line search alpha, max atom move = 1 2.00326e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 69.87 Neigh | 0.2618 | 0.2618 | 0.2618 | 0.0 | 17.84 Comm | 0.057186 | 0.057186 | 0.057186 | 0.0 | 3.90 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1221 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 234 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555603 -598.0634 -598.0634 -974.20805 122.46052 -131.5756 -2913.5091 -598.0634 0 555700 -598.09635 -598.09635 -7.9659698 48.368785 -133.80712 61.540424 -598.09635 0 555800 -598.0967 -598.0967 -30.146306 -55.29079 -13.261381 -21.886746 -598.0967 0 555900 -598.09676 -598.09676 0.57025631 1.9701621 -0.097550299 -0.16184291 -598.09676 0 556000 -598.09676 -598.09676 -1.4874337 -0.71209284 -1.3058591 -2.444349 -598.09676 0 556100 -598.09676 -598.09676 0.034243095 -0.091386535 0.43455656 -0.24044074 -598.09676 0 556200 -598.09676 -598.09676 0.13374768 0.20021196 0.020873283 0.18015779 -598.09676 0 556300 -598.09676 -598.09676 -0.080041294 -0.049503729 -0.076137777 -0.11448238 -598.09676 0 556322 -598.09676 -598.09676 -0.0043234272 0.015264721 -0.031547504 0.0033125014 -598.09676 0 Loop time of 1.27898 on 1 procs for 719 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.063401628 -598.096761642 -598.096761642 Force two-norm initial, final = 5.10394 6.727e-05 Force max component initial, final = 4.94114 5.34819e-05 Final line search alpha, max atom move = 1 5.34819e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89464 | 0.89464 | 0.89464 | 0.0 | 69.95 Neigh | 0.22485 | 0.22485 | 0.22485 | 0.0 | 17.58 Comm | 0.051218 | 0.051218 | 0.051218 | 0.0 | 4.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.1074 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 216 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556322 -598.39024 -598.39024 -865.56588 47.59909 -87.343305 -2556.9534 -598.39024 0 556400 -598.41541 -598.41541 18.943856 15.380573 23.182503 18.268494 -598.41541 0 556500 -598.41595 -598.41595 15.7551 14.43827 -6.0663799 38.893411 -598.41595 0 556600 -598.41602 -598.41602 0.53872129 -0.37015953 -1.0583498 3.0446732 -598.41602 0 556700 -598.41602 -598.41602 0.11681744 0.18742848 0.05789001 0.10513385 -598.41602 0 556800 -598.41602 -598.41602 0.065549409 0.071877067 0.86172319 -0.73695203 -598.41602 0 556900 -598.41602 -598.41602 -0.12314671 0.12031584 -0.073762297 -0.41599366 -598.41602 0 557000 -598.41602 -598.41602 0.079192405 0.18186667 0.28200093 -0.22629039 -598.41602 0 557100 -598.41602 -598.41602 0.00070514182 0.0069397023 -0.018535823 0.013711546 -598.41602 0 557200 -598.41602 -598.41602 1.3092793e-05 -1.3086994e-05 6.5433063e-05 -1.306769e-05 -598.41602 0 557265 -598.41602 -598.41602 -1.3657688e-06 -4.7406108e-06 4.8567642e-06 -4.2134596e-06 -598.41602 0 Loop time of 1.62911 on 1 procs for 943 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.390243787 -598.416020797 -598.416020797 Force two-norm initial, final = 4.4755 1.51855e-08 Force max component initial, final = 4.33449 8.23029e-09 Final line search alpha, max atom move = 1 8.23029e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 72.05 Neigh | 0.22798 | 0.22798 | 0.22798 | 0.0 | 13.99 Comm | 0.063926 | 0.063926 | 0.063926 | 0.0 | 3.92 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.06 Other | | 0.1621 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557265 -598.62839 -598.62839 -618.31526 -32.90227 -15.054771 -1806.9887 -598.62839 0 557300 -598.64042 -598.64042 22.310635 -25.857747 10.684478 82.105175 -598.64042 0 557400 -598.64108 -598.64108 3.8034366 25.545665 -8.9800034 -5.1553519 -598.64108 0 557500 -598.64113 -598.64113 -0.08477928 -8.4872114 5.472897 2.7599765 -598.64113 0 557600 -598.64113 -598.64113 0.0013294313 -0.37126367 0.41456949 -0.039317528 -598.64113 0 557700 -598.64113 -598.64113 -0.2598231 -0.24589016 -0.7820951 0.24851595 -598.64113 0 557800 -598.64113 -598.64113 -0.3135147 -0.37139462 -0.2421678 -0.32698167 -598.64113 0 557900 -598.64113 -598.64113 0.021968957 -0.053988782 0.24512285 -0.12522719 -598.64113 0 558000 -598.64113 -598.64113 0.01526339 0.069433251 -0.23826045 0.21461737 -598.64113 0 558100 -598.64113 -598.64113 0.16072131 0.21627762 0.04091399 0.22497233 -598.64113 0 558200 -598.64113 -598.64113 -0.028820862 -0.018031241 -0.063352046 -0.0050792997 -598.64113 0 558300 -598.64113 -598.64113 -0.0026645533 -0.0030001446 0.010916118 -0.015909633 -598.64113 0 558375 -598.64113 -598.64113 -0.0011934463 -0.0010933046 -0.0015455695 -0.0009414647 -598.64113 0 Loop time of 1.98414 on 1 procs for 1110 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.628391216 -598.641129462 -598.641129462 Force two-norm initial, final = 3.16275 4.13542e-06 Force max component initial, final = 3.06199 2.61838e-06 Final line search alpha, max atom move = 1 2.61838e-06 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.495 | 1.495 | 1.495 | 0.0 | 75.35 Neigh | 0.23221 | 0.23221 | 0.23221 | 0.0 | 11.70 Comm | 0.071581 | 0.071581 | 0.071581 | 0.0 | 3.61 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.06 Other | | 0.1838 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 214 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558375 -598.72398 -598.72398 -245.51991 -140.90145 96.481486 -692.13975 -598.72398 0 558400 -598.72563 -598.72563 -13.482494 -10.989967 -16.509348 -12.948165 -598.72563 0 558500 -598.72578 -598.72578 -4.4316237 -2.5706821 -8.3310686 -2.3931203 -598.72578 0 558600 -598.72578 -598.72578 0.33877475 0.31226215 0.30025904 0.40380306 -598.72578 0 558700 -598.72578 -598.72578 -0.24405619 -0.19178722 -0.61843757 0.078056207 -598.72578 0 558800 -598.72578 -598.72578 0.23506764 0.26660794 0.14253998 0.29605501 -598.72578 0 558900 -598.72578 -598.72578 0.08133198 0.087444465 0.11384694 0.042704531 -598.72578 0 558914 -598.72578 -598.72578 0.061492119 0.067032545 0.076415486 0.041028324 -598.72578 0 Loop time of 0.930411 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.723975882 -598.725784977 -598.725784977 Force two-norm initial, final = 1.24559 0.000245533 Force max component initial, final = 1.17255 0.000129439 Final line search alpha, max atom move = 1 0.000129439 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67099 | 0.67099 | 0.67099 | 0.0 | 72.12 Neigh | 0.13879 | 0.13879 | 0.13879 | 0.0 | 14.92 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 3.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.08299 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558914 -598.65353 -598.65353 194.13404 -244.73936 223.1678 603.97369 -598.65353 0 559000 -598.65491 -598.65491 -1.1295308 -0.71909872 -7.442889 4.7733954 -598.65491 0 559100 -598.65492 -598.65492 1.2573511 0.91009894 8.0927026 -5.2307482 -598.65492 0 559200 -598.65492 -598.65492 -0.0025272446 -0.065001776 0.064619572 -0.0071995299 -598.65492 0 559300 -598.65492 -598.65492 -0.0090625774 -0.0074187406 -0.0050268032 -0.014742188 -598.65492 0 559400 -598.65492 -598.65492 2.4495767e-05 -9.2059908e-06 7.8067166e-05 4.6261261e-06 -598.65492 0 559500 -598.65492 -598.65492 1.1540631e-06 -5.5318593e-06 4.7923105e-06 4.201738e-06 -598.65492 0 559561 -598.65492 -598.65492 1.6437371e-08 3.4520064e-07 9.8070787e-07 -1.2765964e-06 -598.65492 0 Loop time of 1.126 on 1 procs for 647 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.653533441 -598.654915748 -598.654915748 Force two-norm initial, final = 1.19753 2.79687e-09 Force max component initial, final = 1.02309 2.1624e-09 Final line search alpha, max atom move = 1 2.1624e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87394 | 0.87394 | 0.87394 | 0.0 | 77.61 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 10.22 Comm | 0.039138 | 0.039138 | 0.039138 | 0.0 | 3.48 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.09703 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559561 -598.4441 -598.4441 596.96826 -322.89851 337.22473 1776.5786 -598.4441 0 559600 -598.45428 -598.45428 4.9757132 10.654619 26.50687 -22.234349 -598.45428 0 559700 -598.45503 -598.45503 -1.9548939 -0.87692812 -5.5265174 0.53876385 -598.45503 0 559800 -598.45505 -598.45505 -0.18154165 -0.5111729 0.75860862 -0.79206067 -598.45505 0 559900 -598.45505 -598.45505 -0.47809103 -0.05055087 0.11117694 -1.4948992 -598.45505 0 560000 -598.45505 -598.45505 -0.005066507 -0.033522721 0.054732769 -0.03640957 -598.45505 0 560100 -598.45505 -598.45505 0.00080797384 0.00085189139 0.0014567848 0.00011524537 -598.45505 0 560200 -598.45505 -598.45505 3.7649131e-05 -0.00027061229 0.00015416312 0.00022939656 -598.45505 0 560300 -598.45505 -598.45505 -2.580688e-06 2.3990457e-05 -2.722368e-05 -4.5088411e-06 -598.45505 0 560400 -598.45505 -598.45505 3.1624693e-08 4.2393172e-08 4.6600788e-08 5.8801191e-09 -598.45505 0 560422 -598.45505 -598.45505 2.0374246e-08 2.6254068e-08 6.2226219e-10 3.4246407e-08 -598.45505 0 Loop time of 1.43627 on 1 procs for 861 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.444100459 -598.455049892 -598.455049892 Force two-norm initial, final = 3.20964 7.97063e-11 Force max component initial, final = 3.00963 5.80118e-11 Final line search alpha, max atom move = 1 5.80118e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1256 | 1.1256 | 1.1256 | 0.0 | 78.37 Neigh | 0.10346 | 0.10346 | 0.10346 | 0.0 | 7.20 Comm | 0.065159 | 0.065159 | 0.065159 | 0.0 | 4.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1409 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560422 -598.15364 -598.15364 885.64832 -342.73967 386.60691 2613.0777 -598.15364 0 560500 -598.17528 -598.17528 3.0373258 30.152268 -39.843216 18.802925 -598.17528 0 560600 -598.17566 -598.17566 -1.8904319 12.889065 -13.54365 -5.0167101 -598.17566 0 560700 -598.17567 -598.17567 0.70888197 3.4888299 6.9687848 -8.3309688 -598.17567 0 560800 -598.17567 -598.17567 0.58313982 -0.21906812 2.653916 -0.68542841 -598.17567 0 560900 -598.17567 -598.17567 -0.15083143 -0.17123165 -0.177359 -0.10390365 -598.17567 0 561000 -598.17567 -598.17567 0.00029502487 -0.00080159418 0.001976135 -0.00028946618 -598.17567 0 561025 -598.17567 -598.17567 -0.011295818 -0.044038001 -0.0098192427 0.019969789 -598.17567 0 Loop time of 1.16992 on 1 procs for 603 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.153641782 -598.175674895 -598.175674895 Force two-norm initial, final = 4.65248 8.45507e-05 Force max component initial, final = 4.4277 7.46564e-05 Final line search alpha, max atom move = 1 7.46564e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79434 | 0.79434 | 0.79434 | 0.0 | 67.90 Neigh | 0.20326 | 0.20326 | 0.20326 | 0.0 | 17.37 Comm | 0.04241 | 0.04241 | 0.04241 | 0.0 | 3.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.05 Other | | 0.1292 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561025 -597.83885 -597.83885 973.51209 -390.81472 391.33885 2920.0121 -597.83885 0 561100 -597.86554 -597.86554 1.1786013 -4.2958061 7.6270248 0.20458504 -597.86554 0 561200 -597.86611 -597.86611 -2.4867653 -3.5561289 -1.8458951 -2.0582718 -597.86611 0 561300 -597.86612 -597.86612 -10.029798 -25.291789 -7.432447 2.6348426 -597.86612 0 561400 -597.86612 -597.86612 0.87810848 0.34890904 1.0520834 1.2333331 -597.86612 0 561500 -597.86612 -597.86612 -0.52782686 -2.156887 0.17654928 0.39685718 -597.86612 0 561600 -597.86612 -597.86612 -0.013280231 -0.004534169 -0.022387643 -0.012918881 -597.86612 0 561700 -597.86612 -597.86612 0.0029396327 0.0035733335 0.014039 -0.0087934352 -597.86612 0 561800 -597.86612 -597.86612 0.018558802 0.015645628 0.022862817 0.01716796 -597.86612 0 561900 -597.86612 -597.86612 -0.0010393027 0.0054727954 -0.0014052974 -0.0071854063 -597.86612 0 561921 -597.86612 -597.86612 0.00066780183 0.00033325061 -0.00034826973 0.0020184246 -597.86612 0 Loop time of 1.49057 on 1 procs for 896 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.838847125 -597.866119827 -597.866119827 Force two-norm initial, final = 5.19459 6.11065e-06 Force max component initial, final = 4.94944 3.42102e-06 Final line search alpha, max atom move = 1 3.42102e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 74.55 Neigh | 0.18552 | 0.18552 | 0.18552 | 0.0 | 12.45 Comm | 0.055925 | 0.055925 | 0.055925 | 0.0 | 3.75 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1367 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561921 -597.53546 -597.53546 975.15517 -365.54925 365.45114 2925.5636 -597.53546 0 562000 -597.56189 -597.56189 -7.853729 11.630134 -34.517039 -0.6742816 -597.56189 0 562100 -597.56238 -597.56238 -0.5624157 0.17412658 -0.61215561 -1.2492181 -597.56238 0 562200 -597.56239 -597.56239 -0.24588408 -0.11840826 0.13539538 -0.75463937 -597.56239 0 562300 -597.56239 -597.56239 -0.6586997 -0.15978452 -1.0923599 -0.72395468 -597.56239 0 562400 -597.56239 -597.56239 -0.088233982 -0.19927504 0.12096794 -0.18639485 -597.56239 0 562500 -597.56239 -597.56239 -0.06260935 -0.076626178 -0.0311314 -0.080070471 -597.56239 0 562600 -597.56239 -597.56239 -0.00081382902 -0.0012403797 0.0010966764 -0.0022977838 -597.56239 0 562700 -597.56239 -597.56239 -3.1517866e-06 -5.636565e-05 -4.3746422e-05 9.0656713e-05 -597.56239 0 562714 -597.56239 -597.56239 1.5981059e-06 1.6294785e-06 1.5665868e-06 1.5982522e-06 -597.56239 0 Loop time of 1.90363 on 1 procs for 793 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.535460632 -597.562394694 -597.562394694 Force two-norm initial, final = 5.1913 4.82521e-09 Force max component initial, final = 4.96073 2.76441e-09 Final line search alpha, max atom move = 1 2.76441e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 72.27 Neigh | 0.31377 | 0.31377 | 0.31377 | 0.0 | 16.48 Comm | 0.071369 | 0.071369 | 0.071369 | 0.0 | 3.75 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.05 Other | | 0.1417 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562714 -597.26426 -597.26426 895.26436 -329.4603 320.29298 2694.9604 -597.26426 0 562800 -597.28627 -597.28627 -16.086137 -7.2121007 -29.974614 -11.071696 -597.28627 0 562900 -597.28679 -597.28679 -3.8378908 -1.2311339 -1.8510076 -8.4315311 -597.28679 0 563000 -597.2868 -597.2868 0.20750227 1.4390242 0.33530015 -1.1518175 -597.2868 0 563100 -597.2868 -597.2868 -0.70929664 -1.4952034 0.28035476 -0.91304125 -597.2868 0 563200 -597.2868 -597.2868 0.077475813 0.009873355 0.13273252 0.089821566 -597.2868 0 563300 -597.2868 -597.2868 0.00098767125 -0.00092909091 0.00071433376 0.0031777709 -597.2868 0 563400 -597.2868 -597.2868 3.3804096e-06 2.3072003e-05 -1.8541677e-06 -1.1076606e-05 -597.2868 0 563485 -597.2868 -597.2868 3.7388467e-09 4.1539866e-08 6.6487306e-08 -9.6810632e-08 -597.2868 0 Loop time of 1.99477 on 1 procs for 771 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.264259089 -597.286799377 -597.286799377 Force two-norm initial, final = 4.77574 2.75222e-10 Force max component initial, final = 4.5715 1.64216e-10 Final line search alpha, max atom move = 1 1.64216e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 67.19 Neigh | 0.35378 | 0.35378 | 0.35378 | 0.0 | 17.74 Comm | 0.073225 | 0.073225 | 0.073225 | 0.0 | 3.67 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.2264 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 161 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563485 -597.03396 -597.03396 770.47865 -280.83027 264.65139 2327.6148 -597.03396 0 563500 -597.0479 -597.0479 -678.63891 -198.51727 -844.25455 -993.14493 -597.0479 0 563600 -597.05071 -597.05071 -4.2401208 -6.4588226 -2.6262003 -3.6353395 -597.05071 0 563700 -597.05075 -597.05075 -0.6950999 -0.60723884 -0.83469298 -0.64336787 -597.05075 0 563800 -597.05076 -597.05076 -0.39271896 -0.5015716 -0.31141052 -0.36517476 -597.05076 0 563900 -597.05076 -597.05076 0.6227589 0.62831522 0.62455063 0.61541086 -597.05076 0 564000 -597.05076 -597.05076 0.020582093 0.016990053 0.10772491 -0.062968689 -597.05076 0 564100 -597.05076 -597.05076 0.010675995 -0.0038513478 0.0080977956 0.027781538 -597.05076 0 564200 -597.05076 -597.05076 -0.021665011 0.0055250681 -0.022382462 -0.04813764 -597.05076 0 564300 -597.05076 -597.05076 -0.00015657277 -0.00086338724 0.00021082347 0.00018284548 -597.05076 0 564400 -597.05076 -597.05076 -0.00014083119 0.00054782284 -0.0017482858 0.00077796944 -597.05076 0 564423 -597.05076 -597.05076 0.0010958749 0.00022906988 0.0022711326 0.00078742228 -597.05076 0 Loop time of 1.6761 on 1 procs for 938 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.03395544 -597.050759603 -597.050759603 Force two-norm initial, final = 4.12064 4.36821e-06 Force max component initial, final = 3.94981 3.85507e-06 Final line search alpha, max atom move = 1 3.85507e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2708 | 1.2708 | 1.2708 | 0.0 | 75.82 Neigh | 0.17142 | 0.17142 | 0.17142 | 0.0 | 10.23 Comm | 0.069904 | 0.069904 | 0.069904 | 0.0 | 4.17 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1627 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 155 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564423 -596.84887 -596.84887 622.14502 -229.37328 210.43442 1885.3739 -596.84887 0 564500 -596.85982 -596.85982 11.466072 11.975365 2.9027886 19.520064 -596.85982 0 564600 -596.85998 -596.85998 -4.1257698 -7.0351693 -6.5499535 1.2078135 -596.85998 0 564700 -596.85998 -596.85998 -0.168068 -3.7564479 0.059906561 3.1923373 -596.85998 0 564800 -596.85998 -596.85998 -0.31724953 -0.45261642 -0.11316078 -0.38597138 -596.85998 0 564825 -596.85998 -596.85998 -0.059019731 -0.033254097 -0.0014837833 -0.14232131 -596.85998 0 Loop time of 0.845723 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.848867263 -596.859981532 -596.859981532 Force two-norm initial, final = 3.33708 0.000461516 Force max component initial, final = 3.20039 0.000241585 Final line search alpha, max atom move = 1 0.000241585 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54037 | 0.54037 | 0.54037 | 0.0 | 63.89 Neigh | 0.19784 | 0.19784 | 0.19784 | 0.0 | 23.39 Comm | 0.03567 | 0.03567 | 0.03567 | 0.0 | 4.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.05 Other | | 0.07128 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564825 -596.70998 -596.70998 463.67314 -179.25252 154.06031 1416.2116 -596.70998 0 564900 -596.71614 -596.71614 -17.633441 -42.08534 -26.987556 16.172572 -596.71614 0 565000 -596.71632 -596.71632 -2.0880098 -2.4546886 0.89306906 -4.7024098 -596.71632 0 565100 -596.71632 -596.71632 -2.2726295 -7.2447739 2.6325658 -2.2056804 -596.71632 0 565200 -596.71632 -596.71632 -0.16370534 0.33441383 -0.24564419 -0.57988567 -596.71632 0 565300 -596.71632 -596.71632 -0.055633742 -0.10093626 -0.04336449 -0.022600474 -596.71632 0 565400 -596.71632 -596.71632 -0.027590036 0.052349349 -0.015922773 -0.11919668 -596.71632 0 565402 -596.71632 -596.71632 -0.021957501 -0.042431091 -0.012959385 -0.010482025 -596.71632 0 Loop time of 1.05401 on 1 procs for 577 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.709982766 -596.716318574 -596.716318574 Force two-norm initial, final = 2.50708 0.000108689 Force max component initial, final = 2.40464 7.20623e-05 Final line search alpha, max atom move = 1 7.20623e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76421 | 0.76421 | 0.76421 | 0.0 | 72.50 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 14.08 Comm | 0.041897 | 0.041897 | 0.041897 | 0.0 | 3.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.0987 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565402 -596.61789 -596.61789 318.17409 -130.26273 108.30065 976.48434 -596.61789 0 565500 -596.62076 -596.62076 -9.7332472 -4.460608 -9.412309 -15.326825 -596.62076 0 565600 -596.62077 -596.62077 0.44354573 2.2338251 3.2321046 -4.1352926 -596.62077 0 565700 -596.62078 -596.62078 -0.44116799 -0.24375736 -0.774325 -0.30542159 -596.62078 0 565800 -596.62078 -596.62078 -0.035117059 0.021661598 0.021945545 -0.14895832 -596.62078 0 565900 -596.62078 -596.62078 -0.069015936 -0.08413366 -0.031445406 -0.091468742 -596.62078 0 566000 -596.62078 -596.62078 -0.0094931308 -0.18062011 0.13959768 0.012543039 -596.62078 0 566080 -596.62078 -596.62078 0.076862236 0.1246378 0.078578975 0.027369933 -596.62078 0 Loop time of 1.2363 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.617886185 -596.620775621 -596.620775621 Force two-norm initial, final = 1.72704 0.000258137 Force max component initial, final = 1.65835 0.000211706 Final line search alpha, max atom move = 1 0.000211706 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9077 | 0.9077 | 0.9077 | 0.0 | 73.42 Neigh | 0.15996 | 0.15996 | 0.15996 | 0.0 | 12.94 Comm | 0.049316 | 0.049316 | 0.049316 | 0.0 | 3.99 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.1185 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566080 -596.57239 -596.57239 157.80397 -40.631272 43.895452 470.14773 -596.57239 0 566100 -596.573 -596.573 1.1542152 -9.5018351 25.968177 -13.003697 -596.573 0 566200 -596.57311 -596.57311 0.19435353 -0.15691281 -0.33404522 1.0740186 -596.57311 0 566300 -596.57311 -596.57311 0.42895764 0.53048039 0.010202811 0.74618973 -596.57311 0 566400 -596.57311 -596.57311 0.01325324 -0.01082059 0.00031952378 0.050260786 -596.57311 0 566500 -596.57311 -596.57311 0.010192569 0.02916298 -0.0035705349 0.004985261 -596.57311 0 566600 -596.57311 -596.57311 -1.4789987e-05 -4.908253e-05 -1.183659e-05 1.6549159e-05 -596.57311 0 566691 -596.57311 -596.57311 -2.2426295e-08 -2.135189e-08 -2.3325449e-08 -2.2601547e-08 -596.57311 0 Loop time of 1.06998 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.572387136 -596.573107573 -596.573107573 Force two-norm initial, final = 0.827499 9.73303e-11 Force max component initial, final = 0.798562 3.96218e-11 Final line search alpha, max atom move = 1 3.96218e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80678 | 0.80678 | 0.80678 | 0.0 | 75.40 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 10.97 Comm | 0.040938 | 0.040938 | 0.040938 | 0.0 | 3.83 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.1041 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566691 -596.57304 -596.57304 -13.282818 -10.801789 -15.889074 -13.15759 -596.57304 0 566700 -596.57304 -596.57304 -0.36097688 -0.21380561 -0.5283436 -0.34078143 -596.57304 0 566800 -596.57304 -596.57304 0.064689085 0.11172766 0.16015469 -0.077815094 -596.57304 0 566900 -596.57304 -596.57304 0.11185955 -0.1217454 0.33114605 0.12617799 -596.57304 0 567000 -596.57304 -596.57304 0.041995092 0.03998154 0.024191669 0.061812065 -596.57304 0 567100 -596.57304 -596.57304 0.00060812518 0.00061496534 0.00030220902 0.00090720119 -596.57304 0 567171 -596.57304 -596.57304 -2.2044723e-05 -0.00074591833 0.00058655436 9.3229799e-05 -596.57304 0 Loop time of 0.749413 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.573041868 -596.573042065 -596.573042065 Force two-norm initial, final = 0.0395822 1.62734e-06 Force max component initial, final = 0.0269901 1.26706e-06 Final line search alpha, max atom move = 1 1.26706e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63706 | 0.63706 | 0.63706 | 0.0 | 85.01 Neigh | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 0.34 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 3.64 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.07 Other | | 0.08182 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567171 -596.62011 -596.62011 -149.25563 66.033244 -56.55616 -457.24397 -596.62011 0 567200 -596.62073 -596.62073 18.375708 23.78498 -11.197445 42.53959 -596.62073 0 567300 -596.62078 -596.62078 11.642639 15.71579 -13.106925 32.319052 -596.62078 0 567400 -596.62079 -596.62079 1.9915149 3.4348515 2.1048803 0.43481301 -596.62079 0 567500 -596.62079 -596.62079 0.41828502 0.3469877 0.70624209 0.20162528 -596.62079 0 567600 -596.62079 -596.62079 0.024955253 0.010543055 0.047727417 0.016595287 -596.62079 0 567700 -596.62079 -596.62079 0.001120777 0.00087939157 -0.0013972146 0.0038801539 -596.62079 0 567710 -596.62079 -596.62079 2.0633532e-05 0.00016382059 -2.2666127e-05 -7.9253869e-05 -596.62079 0 Loop time of 1.07964 on 1 procs for 539 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.620106396 -596.620788888 -596.620788888 Force two-norm initial, final = 0.81151 9.92726e-07 Force max component initial, final = 0.776699 2.78252e-07 Final line search alpha, max atom move = 1 2.78252e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77093 | 0.77093 | 0.77093 | 0.0 | 71.41 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 10.44 Comm | 0.039723 | 0.039723 | 0.039723 | 0.0 | 3.68 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.1555 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567710 -596.71359 -596.71359 -297.9311 117.41903 -97.360135 -913.85219 -596.71359 0 567800 -596.71629 -596.71629 -23.679974 -30.87935 -20.697 -19.463572 -596.71629 0 567900 -596.71632 -596.71632 -0.24376563 0.13713999 -0.31186698 -0.55656989 -596.71632 0 568000 -596.71632 -596.71632 -0.30387393 -0.11693088 0.28419256 -1.0788835 -596.71632 0 568100 -596.71632 -596.71632 0.41450845 0.45326552 0.30265061 0.48760921 -596.71632 0 568200 -596.71632 -596.71632 0.025524836 0.076810313 0.19808306 -0.19831886 -596.71632 0 568241 -596.71632 -596.71632 -0.038342296 -0.041712138 -0.047441387 -0.025873362 -596.71632 0 Loop time of 1.02531 on 1 procs for 531 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.713589244 -596.716319465 -596.716319465 Force two-norm initial, final = 1.61489 0.000150335 Force max component initial, final = 1.55221 8.05704e-05 Final line search alpha, max atom move = 1 8.05704e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74505 | 0.74505 | 0.74505 | 0.0 | 72.67 Neigh | 0.13331 | 0.13331 | 0.13331 | 0.0 | 13.00 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 3.85 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.1067 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568241 -596.85366 -596.85366 -427.35485 161.95902 -139.5967 -1304.4269 -596.85366 0 568300 -596.85937 -596.85937 -8.8095637 -6.7817092 -27.707098 8.0601166 -596.85937 0 568400 -596.8596 -596.8596 10.652634 -6.2340163 24.683668 13.508251 -596.8596 0 568500 -596.85961 -596.85961 1.2946297 1.4166131 0.7107999 1.756476 -596.85961 0 568600 -596.85961 -596.85961 -0.8411387 0.10400288 -1.2333892 -1.3940298 -596.85961 0 568700 -596.85961 -596.85961 -0.60981521 -1.4000067 0.19660114 -0.62604008 -596.85961 0 568800 -596.85961 -596.85961 0.063109551 0.48558066 0.001826898 -0.2980789 -596.85961 0 568900 -596.85961 -596.85961 0.0053777553 -0.090103309 0.066146761 0.040089814 -596.85961 0 569000 -596.85961 -596.85961 -0.030680072 -0.025620651 -0.013384013 -0.053035552 -596.85961 0 569100 -596.85961 -596.85961 -0.0026846735 0.0015277862 -0.0043593943 -0.0052224125 -596.85961 0 569200 -596.85961 -596.85961 -0.0037890894 -0.00069068461 -0.0047217256 -0.0059548582 -596.85961 0 569300 -596.85961 -596.85961 -1.4811529e-06 5.2429335e-05 0.00015966016 -0.00021653296 -596.85961 0 569388 -596.85961 -596.85961 2.2708311e-08 4.2148324e-08 5.4369277e-09 2.0539682e-08 -596.85961 0 Loop time of 2.01471 on 1 procs for 1147 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.85365957 -596.859605916 -596.859605916 Force two-norm initial, final = 2.30779 9.67774e-11 Force max component initial, final = 2.2153 7.15636e-11 Final line search alpha, max atom move = 1 7.15636e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 77.53 Neigh | 0.17101 | 0.17101 | 0.17101 | 0.0 | 8.49 Comm | 0.088206 | 0.088206 | 0.088206 | 0.0 | 4.38 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.07 Other | | 0.1919 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569388 -597.03982 -597.03982 -566.47002 191.33685 -189.74662 -1701.0003 -597.03982 0 569400 -597.04812 -597.04812 7.5042626 -32.365368 85.305361 -30.427205 -597.04812 0 569500 -597.05006 -597.05006 -14.875801 -24.920534 11.304704 -31.011573 -597.05006 0 569600 -597.05012 -597.05012 37.512192 88.704703 10.008109 13.823764 -597.05012 0 569700 -597.05013 -597.05013 0.33317296 0.65948647 0.68935283 -0.34932043 -597.05013 0 569800 -597.05013 -597.05013 0.45303963 1.2633706 0.10023579 -0.004487554 -597.05013 0 569900 -597.05013 -597.05013 0.065380931 0.0053020386 0.089894855 0.1009459 -597.05013 0 570000 -597.05013 -597.05013 0.09889259 0.23893784 0.043739107 0.014000827 -597.05013 0 570038 -597.05013 -597.05013 0.015244112 0.02510033 0.0010755195 0.019556487 -597.05013 0 Loop time of 1.24518 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.039821034 -597.050129003 -597.050129003 Force two-norm initial, final = 3.00699 6.41768e-05 Force max component initial, final = 2.8882 4.26058e-05 Final line search alpha, max atom move = 1 4.26058e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87563 | 0.87563 | 0.87563 | 0.0 | 70.32 Neigh | 0.20244 | 0.20244 | 0.20244 | 0.0 | 16.26 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 4.07 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1155 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570038 -597.27069 -597.27069 -665.78333 255.5539 -216.46633 -2036.4375 -597.27069 0 570100 -597.28554 -597.28554 6.5913105 -27.293257 173.11546 -126.04827 -597.28554 0 570200 -597.28593 -597.28593 1.4926528 3.0985337 -1.1020783 2.4815029 -597.28593 0 570300 -597.28594 -597.28594 -2.9253277 -4.5477918 -1.2291149 -2.9990763 -597.28594 0 570400 -597.28594 -597.28594 -0.3737615 0.048532545 -0.31204304 -0.85777402 -597.28594 0 570500 -597.28594 -597.28594 -0.012411076 -0.021932641 0.055803948 -0.071104535 -597.28594 0 570554 -597.28594 -597.28594 -0.0014546912 -0.0045807153 -0.0025067019 0.0027233435 -597.28594 0 Loop time of 1.00133 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.270689551 -597.285942751 -597.285942751 Force two-norm initial, final = 3.60505 1.22987e-05 Force max component initial, final = 3.45682 7.77276e-06 Final line search alpha, max atom move = 1 7.77276e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67214 | 0.67214 | 0.67214 | 0.0 | 67.12 Neigh | 0.19933 | 0.19933 | 0.19933 | 0.0 | 19.91 Comm | 0.041797 | 0.041797 | 0.041797 | 0.0 | 4.17 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.08739 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570554 -597.54113 -597.54113 -770.35551 282.22505 -261.55081 -2331.7408 -597.54113 0 570600 -597.5602 -597.5602 -222.35612 -302.19264 181.3668 -546.24252 -597.5602 0 570700 -597.56143 -597.56143 -7.9901975 -11.033182 -11.888294 -1.0491164 -597.56143 0 570800 -597.56145 -597.56145 1.9993318 11.242307 -7.8578413 2.6135297 -597.56145 0 570900 -597.56145 -597.56145 0.89625634 1.0280614 0.62053232 1.0401753 -597.56145 0 571000 -597.56145 -597.56145 -1.5555065 -5.0457203 2.1775238 -1.7983229 -597.56145 0 571100 -597.56145 -597.56145 0.020721604 0.081099207 -0.052875505 0.033941111 -597.56145 0 571132 -597.56145 -597.56145 0.0011123321 -0.0020231967 0.011682398 -0.0063222051 -597.56145 0 Loop time of 1.15665 on 1 procs for 578 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.541133017 -597.56145297 -597.56145297 Force two-norm initial, final = 4.12793 2.86924e-05 Force max component initial, final = 3.95684 1.98182e-05 Final line search alpha, max atom move = 1 1.98182e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80659 | 0.80659 | 0.80659 | 0.0 | 69.73 Neigh | 0.19985 | 0.19985 | 0.19985 | 0.0 | 17.28 Comm | 0.046061 | 0.046061 | 0.046061 | 0.0 | 3.98 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.1033 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571132 -597.84087 -597.84087 -851.85611 294.50876 -307.1082 -2542.9689 -597.84087 0 571200 -597.86433 -597.86433 -15.003106 -2.4278018 0.47383058 -43.055346 -597.86433 0 571300 -597.86512 -597.86512 -26.736611 -66.032178 -10.693747 -3.4839079 -597.86512 0 571400 -597.86513 -597.86513 2.337937 1.0867561 1.2132374 4.7138177 -597.86513 0 571500 -597.86514 -597.86514 0.35121304 3.6157277 -2.0890992 -0.47298943 -597.86514 0 571600 -597.86514 -597.86514 -0.92384713 -0.1133692 -1.6832715 -0.97490069 -597.86514 0 571700 -597.86514 -597.86514 -0.00673483 -0.073390749 0.023637732 0.029548527 -597.86514 0 571800 -597.86514 -597.86514 -0.0018548316 -0.003093869 0.002388913 -0.0048595387 -597.86514 0 571900 -597.86514 -597.86514 -8.9537825e-05 -0.00044521331 7.430274e-05 0.00010229709 -597.86514 0 572000 -597.86514 -597.86514 -2.6750076e-08 -1.8913139e-08 1.1571901e-08 -7.290899e-08 -597.86514 0 572089 -597.86514 -597.86514 8.2947811e-09 -1.9437331e-08 4.3822832e-08 4.9884292e-10 -597.86514 0 Loop time of 1.82987 on 1 procs for 957 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.840873637 -597.865138004 -597.865138004 Force two-norm initial, final = 4.50141 8.64999e-11 Force max component initial, final = 4.31371 7.43133e-11 Final line search alpha, max atom move = 1 7.43133e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3466 | 1.3466 | 1.3466 | 0.0 | 73.59 Neigh | 0.24174 | 0.24174 | 0.24174 | 0.0 | 13.21 Comm | 0.070071 | 0.070071 | 0.070071 | 0.0 | 3.83 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.06 Other | | 0.1702 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 224 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572089 -598.15042 -598.15042 -847.67147 308.92447 -330.15787 -2521.781 -598.15042 0 572100 -598.17011 -598.17011 -299.00035 -102.69807 -788.05408 -6.2489107 -598.17011 0 572200 -598.17489 -598.17489 -6.2939198 64.310167 -114.01971 30.82778 -598.17489 0 572300 -598.17503 -598.17503 7.8787343 0.32247486 11.809751 11.503977 -598.17503 0 572400 -598.17504 -598.17504 -0.73912361 -0.64745278 -0.34083835 -1.2290797 -598.17504 0 572500 -598.17504 -598.17504 0.011141695 0.18093287 -0.22011029 0.072602504 -598.17504 0 572600 -598.17504 -598.17504 -0.098693417 -0.022983943 -0.17426178 -0.098834527 -598.17504 0 572700 -598.17504 -598.17504 -0.045891566 -0.0034324108 -0.087696613 -0.046545673 -598.17504 0 572800 -598.17504 -598.17504 0.038776102 -0.1772257 0.1836493 0.10990471 -598.17504 0 572900 -598.17504 -598.17504 -0.0012632152 -0.0077093997 0.0035972396 0.0003225144 -598.17504 0 573000 -598.17504 -598.17504 -0.00017240567 -0.00049803494 5.8949774e-05 -7.8131856e-05 -598.17504 0 573100 -598.17504 -598.17504 -3.7315768e-06 -4.402974e-06 -5.4840599e-06 -1.3076963e-06 -598.17504 0 573200 -598.17504 -598.17504 -1.3867025e-08 6.4460377e-08 -1.5192166e-07 4.5860213e-08 -598.17504 0 573268 -598.17504 -598.17504 6.6724634e-09 1.646304e-08 6.5181728e-09 -2.9638226e-09 -598.17504 0 Loop time of 2.33355 on 1 procs for 1179 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.150417298 -598.175039141 -598.175039141 Force two-norm initial, final = 4.47612 3.58753e-11 Force max component initial, final = 4.27608 2.79012e-11 Final line search alpha, max atom move = 1 2.79012e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 72.00 Neigh | 0.29132 | 0.29132 | 0.29132 | 0.0 | 12.48 Comm | 0.083923 | 0.083923 | 0.083923 | 0.0 | 3.60 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.06 Other | | 0.2765 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 237 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573268 -598.43491 -598.43491 -768.94209 297.86008 -340.2888 -2264.3976 -598.43491 0 573300 -598.45353 -598.45353 -29.40034 -34.134057 -38.871643 -15.195321 -598.45353 0 573400 -598.45495 -598.45495 -4.361986 -16.929057 -34.381872 38.224971 -598.45495 0 573500 -598.45499 -598.45499 0.29788484 7.5021909 -3.4824169 -3.1261196 -598.45499 0 573600 -598.455 -598.455 1.1504334 -0.19582146 5.5461238 -1.899002 -598.455 0 573700 -598.455 -598.455 -0.04468838 -0.024818081 -0.30167947 0.19243241 -598.455 0 573800 -598.455 -598.455 0.04863385 0.012881768 0.05140487 0.081614911 -598.455 0 573900 -598.455 -598.455 0.00075285849 -0.0031881967 0.006186717 -0.00073994488 -598.455 0 574000 -598.455 -598.455 0.000455449 -0.0086122812 0.0033393921 0.0066392361 -598.455 0 574100 -598.455 -598.455 -9.4616688e-06 -7.8283314e-05 7.5218541e-05 -2.5320233e-05 -598.455 0 574200 -598.455 -598.455 -3.1367948e-07 3.4255109e-07 1.1413e-07 -1.3977195e-06 -598.455 0 574215 -598.455 -598.455 3.6474451e-08 3.9628892e-08 6.0119599e-08 9.6748631e-09 -598.455 0 Loop time of 1.69794 on 1 procs for 947 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.434906798 -598.454997038 -598.454997038 Force two-norm initial, final = 4.03433 1.35548e-10 Force max component initial, final = 3.83819 1.01878e-10 Final line search alpha, max atom move = 1 1.01878e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 73.65 Neigh | 0.22082 | 0.22082 | 0.22082 | 0.0 | 13.01 Comm | 0.066574 | 0.066574 | 0.066574 | 0.0 | 3.92 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.06 Other | | 0.1588 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574215 -598.64584 -598.64584 -559.071 267.3017 -305.10965 -1639.405 -598.64584 0 574300 -598.65609 -598.65609 6.7637238 1.2281726 5.8887538 13.174245 -598.65609 0 574400 -598.65629 -598.65629 -11.284298 -7.3526971 0.94824242 -27.448438 -598.65629 0 574500 -598.65629 -598.65629 -9.0764422 -13.309915 -3.2222208 -10.697191 -598.65629 0 574600 -598.6563 -598.6563 -0.42577846 0.040085278 -0.5831284 -0.73429226 -598.6563 0 574700 -598.6563 -598.6563 -0.094331781 0.016584737 -0.17029902 -0.12928106 -598.6563 0 574800 -598.6563 -598.6563 -0.019813774 -0.010634041 0.018072125 -0.066879405 -598.6563 0 574900 -598.6563 -598.6563 -0.015635721 -0.029070991 -0.015516896 -0.0023192772 -598.6563 0 575000 -598.6563 -598.6563 -0.0001308386 0.00035414058 0.0010244017 -0.0017710581 -598.6563 0 575100 -598.6563 -598.6563 -5.5238216e-05 -4.1105036e-05 -7.9190202e-05 -4.5419411e-05 -598.6563 0 575162 -598.6563 -598.6563 -3.0383225e-07 2.1946743e-06 -1.2218792e-06 -1.8842919e-06 -598.6563 0 Loop time of 1.72422 on 1 procs for 947 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.645838393 -598.656295393 -598.656295393 Force two-norm initial, final = 2.94987 5.35906e-09 Force max component initial, final = 2.77788 3.71735e-09 Final line search alpha, max atom move = 1 3.71735e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2925 | 1.2925 | 1.2925 | 0.0 | 74.96 Neigh | 0.19118 | 0.19118 | 0.19118 | 0.0 | 11.09 Comm | 0.064175 | 0.064175 | 0.064175 | 0.0 | 3.72 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.06 Other | | 0.1751 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575162 -598.72733 -598.72733 -196.10422 232.71742 -220.47913 -600.55094 -598.72733 0 575200 -598.72865 -598.72865 -65.775106 -11.873007 -13.207191 -172.24512 -598.72865 0 575300 -598.72876 -598.72876 -0.78809444 -4.8534033 3.2197533 -0.73063332 -598.72876 0 575400 -598.72876 -598.72876 0.3008129 -0.43071883 0.86930851 0.46384901 -598.72876 0 575500 -598.72876 -598.72876 -0.86296419 0.48155878 -1.4034523 -1.666999 -598.72876 0 575600 -598.72876 -598.72876 0.13312529 0.40702748 -0.031573413 0.02392181 -598.72876 0 575700 -598.72876 -598.72876 -0.0026703829 -0.033217285 0.024425541 0.0007805951 -598.72876 0 575800 -598.72876 -598.72876 -0.00051641714 -0.00061260573 -0.00057755438 -0.00035909131 -598.72876 0 575900 -598.72876 -598.72876 -1.7092287e-07 -4.5464605e-06 -4.8304788e-06 8.8641707e-06 -598.72876 0 575975 -598.72876 -598.72876 4.1852028e-07 7.5397634e-07 2.691764e-07 2.3240808e-07 -598.72876 0 Loop time of 1.52955 on 1 procs for 813 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.727329736 -598.728760157 -598.728760157 Force two-norm initial, final = 1.18422 1.41316e-09 Force max component initial, final = 1.01736 1.27706e-09 Final line search alpha, max atom move = 1 1.27706e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 75.77 Neigh | 0.15533 | 0.15533 | 0.15533 | 0.0 | 10.16 Comm | 0.054918 | 0.054918 | 0.054918 | 0.0 | 3.59 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.06 Other | | 0.1592 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575975 -598.64405 -598.64405 248.35998 149.40935 -103.57466 699.24524 -598.64405 0 576000 -598.64558 -598.64558 -45.818786 12.68137 -126.52884 -23.608883 -598.64558 0 576100 -598.64579 -598.64579 -1.6988132 -1.0428034 -1.6463295 -2.4073067 -598.64579 0 576200 -598.64579 -598.64579 -1.0694655 -0.58537349 -1.5030964 -1.1199266 -598.64579 0 576300 -598.64579 -598.64579 1.7396925 2.8844335 2.7186569 -0.3840128 -598.64579 0 576400 -598.64579 -598.64579 0.012143149 0.038198446 -0.17063963 0.16887063 -598.64579 0 576500 -598.64579 -598.64579 0.0038351121 0.0058403565 0.003436978 0.002228002 -598.64579 0 576600 -598.64579 -598.64579 2.7148086e-06 -5.3517226e-06 5.3286115e-05 -3.9789966e-05 -598.64579 0 576700 -598.64579 -598.64579 8.3483988e-09 -7.3048528e-07 1.9306559e-06 -1.1751255e-06 -598.64579 0 576784 -598.64579 -598.64579 2.1884896e-08 1.4722589e-08 2.2849974e-08 2.8082125e-08 -598.64579 0 Loop time of 1.36668 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.644046742 -598.645794419 -598.645794419 Force two-norm initial, final = 1.26192 8.53655e-11 Force max component initial, final = 1.18446 4.75678e-11 Final line search alpha, max atom move = 1 4.75678e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 76.53 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 9.60 Comm | 0.053032 | 0.053032 | 0.053032 | 0.0 | 3.88 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.07 Other | | 0.1353 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576784 -598.4081 -598.4081 695.94432 62.173443 23.29648 2002.363 -598.4081 0 576800 -598.41985 -598.41985 135.4119 81.080543 -27.462531 352.61768 -598.41985 0 576900 -598.42163 -598.42163 2.3555518 -1.1203493 1.8484838 6.3385208 -598.42163 0 577000 -598.42166 -598.42166 -0.4883959 -2.2238863 -1.4844581 2.2431567 -598.42166 0 577100 -598.42166 -598.42166 -6.9409244 -3.9607911 -10.180561 -6.6814215 -598.42166 0 577200 -598.42166 -598.42166 -0.0093183921 0.027526098 -0.079440823 0.023959549 -598.42166 0 577251 -598.42166 -598.42166 0.043319786 -0.024234548 0.090138892 0.064055014 -598.42166 0 Loop time of 1.07568 on 1 procs for 467 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.408103893 -598.421664985 -598.421664985 Force two-norm initial, final = 3.50581 0.00019442 Force max component initial, final = 3.39216 0.000152739 Final line search alpha, max atom move = 1 0.000152739 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72158 | 0.72158 | 0.72158 | 0.0 | 67.08 Neigh | 0.22152 | 0.22152 | 0.22152 | 0.0 | 20.59 Comm | 0.038251 | 0.038251 | 0.038251 | 0.0 | 3.56 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.09366 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 169 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577251 -598.07417 -598.07417 1013.1431 -69.210135 121.53343 2987.106 -598.07417 0 577300 -598.10166 -598.10166 -13.487685 0.039612399 -12.830113 -27.672553 -598.10166 0 577400 -598.10271 -598.10271 -4.033722 -8.1295837 -5.1030053 1.1314231 -598.10271 0 577500 -598.10273 -598.10273 -0.81940893 0.036524393 -1.0661801 -1.4285711 -598.10273 0 577600 -598.10273 -598.10273 -0.65302742 0.044420584 -0.88277178 -1.120731 -598.10273 0 577700 -598.10274 -598.10274 1.7232126 2.5193877 1.2940746 1.3561754 -598.10274 0 577800 -598.10274 -598.10274 0.40783374 0.44458359 -0.0080495126 0.78696715 -598.10274 0 577900 -598.10274 -598.10274 -0.043725224 -0.053013645 -0.015149488 -0.063012538 -598.10274 0 578000 -598.10274 -598.10274 -0.039506827 -0.046742438 0.068646711 -0.14042475 -598.10274 0 578100 -598.10274 -598.10274 -6.3458138e-05 6.8691443e-06 -0.00011730588 -7.9937676e-05 -598.10274 0 578200 -598.10274 -598.10274 1.8102759e-07 -1.014807e-07 1.251509e-07 5.1941257e-07 -598.10274 0 578209 -598.10274 -598.10274 -2.5808093e-09 3.0282349e-08 4.5322241e-09 -4.2557001e-08 -598.10274 0 Loop time of 1.88847 on 1 procs for 958 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.074168551 -598.102735485 -598.102735485 Force two-norm initial, final = 5.23047 1.11935e-10 Force max component initial, final = 5.0617 7.21079e-11 Final line search alpha, max atom move = 1 7.21079e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 76.13 Neigh | 0.18731 | 0.18731 | 0.18731 | 0.0 | 9.92 Comm | 0.066416 | 0.066416 | 0.066416 | 0.0 | 3.52 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.06 Other | | 0.1957 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 175 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578209 -597.70352 -597.70352 1182.304 -132.32445 177.46567 3501.7709 -597.70352 0 578300 -597.74101 -597.74101 19.45414 21.277373 37.41112 -0.32607344 -597.74101 0 578400 -597.74145 -597.74145 -14.019895 -15.548796 -8.862866 -17.648023 -597.74145 0 578500 -597.74146 -597.74146 0.7685189 1.3689411 -1.0327581 1.9693737 -597.74146 0 578600 -597.74146 -597.74146 -0.93760632 -0.82925899 -1.2028853 -0.78067469 -597.74146 0 578700 -597.74146 -597.74146 0.1099098 -0.015974764 0.19089007 0.15481408 -597.74146 0 578800 -597.74146 -597.74146 -0.014956582 0.014169476 -0.033394954 -0.025644268 -597.74146 0 578900 -597.74146 -597.74146 -0.00076220066 -0.0009914506 -0.0020348045 0.00073965315 -597.74146 0 579000 -597.74146 -597.74146 1.9959438e-08 -1.7354589e-07 3.9049402e-07 -1.5706981e-07 -597.74146 0 579100 -597.74146 -597.74146 -2.1861881e-08 -2.8102038e-08 -2.0163944e-08 -1.7319662e-08 -597.74146 0 579150 -597.74146 -597.74146 -6.165583e-09 4.6655023e-09 -2.1953973e-08 -1.208278e-09 -597.74146 0 Loop time of 1.7543 on 1 procs for 941 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.70352492 -597.741461761 -597.741461761 Force two-norm initial, final = 6.13545 3.88882e-11 Force max component initial, final = 5.93607 3.72301e-11 Final line search alpha, max atom move = 1 3.72301e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3042 | 1.3042 | 1.3042 | 0.0 | 74.35 Neigh | 0.22064 | 0.22064 | 0.22064 | 0.0 | 12.58 Comm | 0.067221 | 0.067221 | 0.067221 | 0.0 | 3.83 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.06 Other | | 0.1609 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 206 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579150 -597.33945 -597.33945 1191.6656 -213.08396 195.66396 3592.4168 -597.33945 0 579200 -597.37731 -597.37731 -55.534633 -85.468228 -66.670642 -14.46503 -597.37731 0 579300 -597.37864 -597.37864 -28.070954 28.579252 -74.162426 -38.629688 -597.37864 0 579400 -597.37868 -597.37868 -2.7656952 -5.9395513 0.93769083 -3.2952253 -597.37868 0 579500 -597.37868 -597.37868 0.1761346 0.50104209 0.49067763 -0.46331592 -597.37868 0 579600 -597.37868 -597.37868 -0.062595944 -0.055564506 -0.068352281 -0.063871046 -597.37868 0 579700 -597.37868 -597.37868 0.0023534102 0.0013320873 0.0033575113 0.0023706321 -597.37868 0 579724 -597.37868 -597.37868 0.00030919299 0.00024613135 0.00033336808 0.00034807954 -597.37868 0 Loop time of 1.23839 on 1 procs for 574 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.339445953 -597.378682973 -597.378682973 Force two-norm initial, final = 6.30095 1.30397e-06 Force max component initial, final = 6.09248 5.90286e-07 Final line search alpha, max atom move = 1 5.90286e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8295 | 0.8295 | 0.8295 | 0.0 | 66.98 Neigh | 0.2588 | 0.2588 | 0.2588 | 0.0 | 20.90 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 3.71 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.1034 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579724 -597.2201 -597.2201 477.77384 107.47746 -123.10958 1448.9536 -597.2201 0 579800 -597.22677 -597.22677 -25.887758 -19.83036 -23.567607 -34.265306 -597.22677 0 579900 -597.22686 -597.22686 -0.85877688 -1.6770047 -0.00012891562 -0.89919698 -597.22686 0 580000 -597.22686 -597.22686 0.032549953 -0.10225303 0.10342757 0.096475315 -597.22686 0 580100 -597.22686 -597.22686 0.066307663 0.018736188 0.13943767 0.040749129 -597.22686 0 580200 -597.22686 -597.22686 0.00048853804 -0.00850446 -0.01928738 0.029257454 -597.22686 0 580261 -597.22686 -597.22686 -0.034103804 -0.033030217 -0.062954282 -0.0063269114 -597.22686 0 Loop time of 1.40198 on 1 procs for 537 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.220095449 -597.226859002 -597.226859002 Force two-norm initial, final = 2.54807 0.000122134 Force max component initial, final = 2.45848 0.000106841 Final line search alpha, max atom move = 1 0.000106841 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92352 | 0.92352 | 0.92352 | 0.0 | 65.87 Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 19.27 Comm | 0.084769 | 0.084769 | 0.084769 | 0.0 | 6.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.04 Other | | 0.1228 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580261 -596.84872 -596.84872 1145.4355 -230.98935 150.23792 3517.0578 -596.84872 0 580300 -596.88231 -596.88231 -46.100473 -37.24698 18.289896 -119.34433 -596.88231 0 580400 -596.88519 -596.88519 11.40554 17.347189 17.974771 -1.1053399 -596.88519 0 580500 -596.88521 -596.88521 -2.6661533 11.913703 -14.465483 -5.4466797 -596.88521 0 580600 -596.88522 -596.88522 1.193674 1.895255 -0.8603008 2.5460678 -596.88522 0 580700 -596.88522 -596.88522 0.10927387 0.18306979 -0.32971839 0.47447022 -596.88522 0 580800 -596.88522 -596.88522 0.018372997 0.0081951676 -0.0016028107 0.048526634 -596.88522 0 580872 -596.88522 -596.88522 0.020322345 0.021576016 0.018652064 0.020738954 -596.88522 0 Loop time of 1.39484 on 1 procs for 611 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.848718389 -596.885220613 -596.885220613 Force two-norm initial, final = 6.16282 7.53163e-05 Force max component initial, final = 5.9687 3.66367e-05 Final line search alpha, max atom move = 1 3.66367e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89044 | 0.89044 | 0.89044 | 0.0 | 63.84 Neigh | 0.33083 | 0.33083 | 0.33083 | 0.0 | 23.72 Comm | 0.065163 | 0.065163 | 0.065163 | 0.0 | 4.67 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.05 Other | | 0.1076 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580872 -596.55802 -596.55802 996.30381 -240.75595 134.47959 3095.1878 -596.55802 0 580900 -596.58454 -596.58454 258.77602 21.013045 502.27616 253.03885 -596.58454 0 581000 -596.58657 -596.58657 -21.735213 -39.518563 2.3095969 -27.996672 -596.58657 0 581100 -596.58668 -596.58668 -1.5242143 -0.54795876 -7.7438706 3.7191863 -596.58668 0 581200 -596.58669 -596.58669 -2.9124925 -0.79053617 4.6898674 -12.636809 -596.58669 0 581300 -596.58669 -596.58669 1.026929 -0.55800822 6.4958605 -2.8570652 -596.58669 0 581400 -596.58669 -596.58669 -0.087452093 -0.29837866 1.5864262 -1.5504038 -596.58669 0 581500 -596.58669 -596.58669 0.0012690844 0.15466562 -0.085770775 -0.065087589 -596.58669 0 581600 -596.58669 -596.58669 -0.079183196 -0.071268476 -0.060732252 -0.10554886 -596.58669 0 581663 -596.58669 -596.58669 0.0053873545 0.0022472303 0.00073801351 0.01317682 -596.58669 0 Loop time of 1.6712 on 1 procs for 791 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.558020059 -596.586690335 -596.586690335 Force two-norm initial, final = 5.42916 5.02829e-05 Force max component initial, final = 5.25528 2.23723e-05 Final line search alpha, max atom move = 1 2.23723e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0804 | 1.0804 | 1.0804 | 0.0 | 64.65 Neigh | 0.3788 | 0.3788 | 0.3788 | 0.0 | 22.67 Comm | 0.077541 | 0.077541 | 0.077541 | 0.0 | 4.64 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1334 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 312 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581663 -596.31437 -596.31437 838.56392 -233.01366 125.59399 2623.1114 -596.31437 0 581700 -596.33403 -596.33403 -83.669066 190.89854 -331.0935 -110.81224 -596.33403 0 581800 -596.33506 -596.33506 18.461554 -1.4555479 41.828825 15.011384 -596.33506 0 581900 -596.3351 -596.3351 -7.6472662 -6.3173585 -5.9389569 -10.685483 -596.3351 0 582000 -596.3351 -596.3351 0.65920462 2.8381774 -0.94542962 0.084866043 -596.3351 0 582100 -596.3351 -596.3351 -0.31014299 0.12755031 -1.5736337 0.51565441 -596.3351 0 582200 -596.3351 -596.3351 -0.12848156 -0.083010627 -0.026436591 -0.27599745 -596.3351 0 582300 -596.3351 -596.3351 -0.019872061 -0.024141789 -0.017491074 -0.017983322 -596.3351 0 582400 -596.3351 -596.3351 -0.0013850235 0.0081690096 -0.0036407954 -0.0086832849 -596.3351 0 582500 -596.3351 -596.3351 -0.00023229469 0.0011146863 -0.00089431624 -0.00091725413 -596.3351 0 582600 -596.3351 -596.3351 -2.3552508e-07 2.202723e-07 -7.5364625e-07 -1.7320129e-07 -596.3351 0 582699 -596.3351 -596.3351 -6.280153e-09 -7.6758213e-09 -1.12368e-08 7.2162689e-11 -596.3351 0 Loop time of 1.97568 on 1 procs for 1036 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.314366752 -596.335103715 -596.335103715 Force two-norm initial, final = 4.60598 2.62367e-11 Force max component initial, final = 4.45567 1.90933e-11 Final line search alpha, max atom move = 1 1.90933e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 75.07 Neigh | 0.21755 | 0.21755 | 0.21755 | 0.0 | 11.01 Comm | 0.096281 | 0.096281 | 0.096281 | 0.0 | 4.87 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.06 Other | | 0.1774 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 194 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582699 -596.11729 -596.11729 682.52502 -196.37189 98.257533 2145.6894 -596.11729 0 582700 -596.11804 -596.11804 -433.65023 -547.94878 -461.62028 -291.38163 -596.11804 0 582800 -596.13116 -596.13116 2.0653646 -9.7350181 3.9787402 11.952372 -596.13116 0 582900 -596.13123 -596.13123 -1.2465096 -2.1881787 -0.48519924 -1.0661509 -596.13123 0 583000 -596.13123 -596.13123 -0.17423321 -0.16478814 -0.35628092 -0.0016305534 -596.13123 0 583100 -596.13123 -596.13123 0.14136118 0.15190418 0.46823705 -0.19605769 -596.13123 0 583200 -596.13123 -596.13123 0.052746477 0.10855368 0.0086707069 0.041015047 -596.13123 0 583300 -596.13123 -596.13123 -0.036962838 -0.068159359 -0.052010649 0.0092814943 -596.13123 0 583400 -596.13123 -596.13123 -0.0051551888 -0.00062504732 -0.0034415943 -0.011398925 -596.13123 0 583500 -596.13123 -596.13123 -5.0326991e-08 -1.3767812e-06 -2.6848691e-07 1.4942871e-06 -596.13123 0 583535 -596.13123 -596.13123 1.3456544e-07 8.4674103e-08 4.1979072e-07 -1.0076851e-07 -596.13123 0 Loop time of 1.52634 on 1 procs for 836 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.117291246 -596.131234135 -596.131234135 Force two-norm initial, final = 3.76681 7.50653e-10 Force max component initial, final = 3.64606 7.13529e-10 Final line search alpha, max atom move = 1 7.13529e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 75.83 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 9.86 Comm | 0.056533 | 0.056533 | 0.056533 | 0.0 | 3.70 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1607 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583535 -595.96599 -595.96599 525.31227 -152.55076 76.460546 1652.027 -595.96599 0 583600 -595.97407 -595.97407 9.2912087 5.0404416 52.230284 -29.3971 -595.97407 0 583700 -595.97433 -595.97433 -2.9860342 11.72161 -16.644474 -4.0352391 -595.97433 0 583800 -595.97434 -595.97434 -1.8802591 -2.6961084 3.0868553 -6.0315243 -595.97434 0 583900 -595.97434 -595.97434 0.34619638 0.1971975 0.21871355 0.62267808 -595.97434 0 584000 -595.97434 -595.97434 -0.058378445 -0.091115118 -0.27795934 0.19393912 -595.97434 0 584100 -595.97434 -595.97434 0.07925212 0.11128018 0.013260791 0.11321539 -595.97434 0 584200 -595.97434 -595.97434 -0.010793454 0.010075067 -0.0062584456 -0.036196983 -595.97434 0 584269 -595.97434 -595.97434 6.1393523e-05 0.00067515238 -0.00049705367 6.0818676e-06 -595.97434 0 Loop time of 1.92835 on 1 procs for 734 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.965986704 -595.974340188 -595.974340188 Force two-norm initial, final = 2.90015 4.64381e-06 Force max component initial, final = 2.80809 1.14792e-06 Final line search alpha, max atom move = 1 1.14792e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4335 | 1.4335 | 1.4335 | 0.0 | 74.34 Neigh | 0.26085 | 0.26085 | 0.26085 | 0.0 | 13.53 Comm | 0.072902 | 0.072902 | 0.072902 | 0.0 | 3.78 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.04 Other | | 0.1601 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 192 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584269 -595.85924 -595.85924 355.44682 -140.94817 47.863553 1159.4251 -595.85924 0 584300 -595.86308 -595.86308 -54.63199 -23.711773 -75.603684 -64.580513 -595.86308 0 584400 -595.86341 -595.86341 12.605732 22.490404 6.0493764 9.2774166 -595.86341 0 584500 -595.86342 -595.86342 -1.5631325 -0.88050344 -1.1849303 -2.6239637 -595.86342 0 584600 -595.86342 -595.86342 -0.77795154 0.26924832 -2.0434089 -0.55969404 -595.86342 0 584695 -595.86342 -595.86342 -0.0046256667 0.016997951 -0.040788086 0.0099131352 -595.86342 0 Loop time of 1.44664 on 1 procs for 426 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.85923538 -595.863422336 -595.863422336 Force two-norm initial, final = 2.04105 7.97461e-05 Force max component initial, final = 1.97126 6.93588e-05 Final line search alpha, max atom move = 1 6.93588e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 69.71 Neigh | 0.2158 | 0.2158 | 0.2158 | 0.0 | 14.92 Comm | 0.032395 | 0.032395 | 0.032395 | 0.0 | 2.24 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.03 Other | | 0.1894 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584695 -595.79579 -595.79579 231.03657 -50.79936 37.489867 706.41919 -595.79579 0 584700 -595.7966 -595.7966 -799.79774 -890.06922 -813.33244 -695.99157 -595.7966 0 584800 -595.79731 -595.79731 4.1759448 19.116963 -5.9701134 -0.61901496 -595.79731 0 584900 -595.79732 -595.79732 3.4271028 3.7245772 1.0697458 5.4869853 -595.79732 0 585000 -595.79732 -595.79732 0.9223491 -0.18620469 0.22913111 2.7241209 -595.79732 0 585100 -595.79732 -595.79732 0.0624924 0.16317317 -0.11748218 0.1417862 -595.79732 0 585200 -595.79732 -595.79732 0.0068141027 0.039965855 -0.029132447 0.0096089006 -595.79732 0 585300 -595.79732 -595.79732 0.038808504 0.036832984 -0.016964721 0.096557248 -595.79732 0 585400 -595.79732 -595.79732 -5.4727494e-05 6.2998264e-05 -0.00080023133 0.00057305058 -595.79732 0 585500 -595.79732 -595.79732 -0.00022239402 0.0022698232 -0.0036486377 0.00071163246 -595.79732 0 585600 -595.79732 -595.79732 -9.9616604e-08 -6.2266085e-07 6.2594127e-07 -3.0213023e-07 -595.79732 0 585700 -595.79732 -595.79732 8.220851e-08 7.4957895e-08 1.6106936e-07 1.0598278e-08 -595.79732 0 585712 -595.79732 -595.79732 4.0664845e-08 6.1013662e-08 2.8394342e-08 3.2586532e-08 -595.79732 0 Loop time of 2.39644 on 1 procs for 1017 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.795790432 -595.797320728 -595.797320728 Force two-norm initial, final = 1.23716 1.62134e-10 Force max component initial, final = 1.20126 1.03765e-10 Final line search alpha, max atom move = 1 1.03765e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.945 | 1.945 | 1.945 | 0.0 | 81.16 Neigh | 0.13114 | 0.13114 | 0.13114 | 0.0 | 5.47 Comm | 0.061556 | 0.061556 | 0.061556 | 0.0 | 2.57 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.05 Other | | 0.2574 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585712 -595.77529 -595.77529 65.628004 -26.446759 8.0971872 215.23358 -595.77529 0 585800 -595.77545 -595.77545 0.21649718 0.04092821 2.1184353 -1.5098719 -595.77545 0 585900 -595.77545 -595.77545 0.64089549 1.2476358 0.84011257 -0.16506185 -595.77545 0 586000 -595.77545 -595.77545 -0.19929863 -0.31286899 -0.7416019 0.45657501 -595.77545 0 586100 -595.77545 -595.77545 -0.15564184 -0.21436986 -0.085154226 -0.16740143 -595.77545 0 586200 -595.77545 -595.77545 -0.00015104885 0.0029791156 -0.0014785527 -0.0019537094 -595.77545 0 586300 -595.77545 -595.77545 -6.9401203e-06 -3.3208983e-05 8.9017694e-06 3.486853e-06 -595.77545 0 586400 -595.77545 -595.77545 -4.4651209e-08 -3.9070555e-08 -5.4966186e-08 -3.9916886e-08 -595.77545 0 586469 -595.77545 -595.77545 -2.3913353e-07 -1.0261517e-07 -3.2964751e-07 -2.851379e-07 -595.77545 0 Loop time of 1.81418 on 1 procs for 757 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.775292695 -595.775453018 -595.775453018 Force two-norm initial, final = 0.379898 7.62938e-10 Force max component initial, final = 0.366044 5.60643e-10 Final line search alpha, max atom move = 1 5.60643e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 77.65 Neigh | 0.16097 | 0.16097 | 0.16097 | 0.0 | 8.87 Comm | 0.056687 | 0.056687 | 0.056687 | 0.0 | 3.12 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.04 Other | | 0.1868 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586469 -595.79736 -595.79736 -66.96448 27.81257 -10.143031 -218.56298 -595.79736 0 586500 -595.79751 -595.79751 -24.673074 2.0583236 -27.105968 -48.971576 -595.79751 0 586600 -595.79752 -595.79752 -0.53401743 -0.67906751 0.83047651 -1.7534613 -595.79752 0 586700 -595.79752 -595.79752 -0.28316475 -0.36655858 0.21621035 -0.69914602 -595.79752 0 586800 -595.79752 -595.79752 -0.014177929 -0.076715798 0.45681619 -0.42263418 -595.79752 0 586900 -595.79752 -595.79752 0.019235602 -0.067068093 0.018692032 0.10608287 -595.79752 0 587000 -595.79752 -595.79752 2.9845277e-05 -9.1606929e-05 5.5600479e-05 0.00012554228 -595.79752 0 587100 -595.79752 -595.79752 3.1600923e-06 1.106868e-05 1.3345744e-05 -1.4934147e-05 -595.79752 0 587200 -595.79752 -595.79752 3.6745005e-08 1.3757246e-07 -5.5137503e-08 2.7800058e-08 -595.79752 0 587287 -595.79752 -595.79752 -8.2990352e-09 -1.218818e-08 2.6780375e-08 -3.9489301e-08 -595.79752 0 Loop time of 1.19951 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.797363516 -595.797521329 -595.797521329 Force two-norm initial, final = 0.385199 1.13074e-10 Force max component initial, final = 0.371719 6.71611e-11 Final line search alpha, max atom move = 1 6.71611e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96928 | 0.96928 | 0.96928 | 0.0 | 80.81 Neigh | 0.071278 | 0.071278 | 0.071278 | 0.0 | 5.94 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 3.65 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.07 Other | | 0.1141 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587287 -595.86225 -595.86225 -201.90394 73.258456 -23.565961 -655.40433 -595.86225 0 587300 -595.8634 -595.8634 7.1407396 19.528638 23.115826 -21.222245 -595.8634 0 587400 -595.86367 -595.86367 9.0456066 18.992065 21.352437 -13.207683 -595.86367 0 587500 -595.86369 -595.86369 0.10248983 0.15455189 0.093290069 0.059627528 -595.86369 0 587600 -595.86369 -595.86369 0.34259613 -0.49204306 0.99818864 0.52164281 -595.86369 0 587700 -595.86369 -595.86369 -0.0093509817 -0.011885342 -0.006412956 -0.0097546466 -595.86369 0 587800 -595.86369 -595.86369 -0.001083283 -0.0013260001 -0.0010764882 -0.00084736068 -595.86369 0 587900 -595.86369 -595.86369 -0.00013551136 -0.00028680735 -7.8986042e-05 -4.0740689e-05 -595.86369 0 587972 -595.86369 -595.86369 -2.8424724e-06 -7.1865233e-06 2.2882423e-06 -3.6291361e-06 -595.86369 0 Loop time of 1.12541 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.862253865 -595.863688625 -595.863688625 Force two-norm initial, final = 1.15227 1.50098e-08 Force max component initial, final = 1.11463 1.22206e-08 Final line search alpha, max atom move = 1 1.22206e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86009 | 0.86009 | 0.86009 | 0.0 | 76.43 Neigh | 0.11739 | 0.11739 | 0.11739 | 0.0 | 10.43 Comm | 0.042208 | 0.042208 | 0.042208 | 0.0 | 3.75 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.1048 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587972 -595.97054 -595.97054 -336.97736 118.90936 -45.49347 -1084.348 -595.97054 0 588000 -595.97418 -595.97418 -122.20389 51.729359 -78.006014 -340.33503 -595.97418 0 588100 -595.97451 -595.97451 -19.442055 -28.684602 -11.337895 -18.303667 -595.97451 0 588200 -595.97452 -595.97452 0.46226472 -2.0174491 2.4574585 0.94678474 -595.97452 0 588300 -595.97453 -595.97453 0.51917159 0.4817082 0.50679611 0.56901045 -595.97453 0 588400 -595.97453 -595.97453 0.27579817 0.52121052 -0.067891248 0.37407524 -595.97453 0 588484 -595.97453 -595.97453 0.019559174 -0.0019325724 0.022522704 0.038087391 -595.97453 0 Loop time of 0.896855 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.97053821 -595.974525864 -595.974525864 Force two-norm initial, final = 1.9061 7.73975e-05 Force max component initial, final = 1.84394 6.4768e-05 Final line search alpha, max atom move = 1 6.4768e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60604 | 0.60604 | 0.60604 | 0.0 | 67.57 Neigh | 0.18228 | 0.18228 | 0.18228 | 0.0 | 20.32 Comm | 0.035694 | 0.035694 | 0.035694 | 0.0 | 3.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.05 Other | | 0.07225 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588484 -596.12331 -596.12331 -478.425 133.92266 -68.533087 -1500.6646 -596.12331 0 588500 -596.12992 -596.12992 -298.32923 62.873872 -685.03594 -272.82562 -596.12992 0 588600 -596.13105 -596.13105 6.796389 11.944834 9.1896307 -0.7452979 -596.13105 0 588700 -596.13111 -596.13111 1.0644681 -1.9880802 0.85718123 4.3243032 -596.13111 0 588800 -596.13111 -596.13111 -2.6475895 -1.8535078 -2.4591905 -3.6300703 -596.13111 0 588900 -596.13111 -596.13111 -0.040802263 -0.61544699 0.18490103 0.30813917 -596.13111 0 589000 -596.13111 -596.13111 0.0011667009 -0.0022902008 -0.0026132235 0.0084035271 -596.13111 0 589100 -596.13111 -596.13111 0.00034792328 0.0003320964 0.0003581981 0.00035347535 -596.13111 0 589200 -596.13111 -596.13111 -3.3487913e-06 -1.6897556e-05 1.0531262e-05 -3.6800793e-06 -596.13111 0 589300 -596.13111 -596.13111 -1.9122519e-08 -3.410672e-08 -3.3875979e-08 1.0615143e-08 -596.13111 0 589382 -596.13111 -596.13111 -2.4576064e-08 -3.8406763e-08 -1.1218362e-08 -2.4103066e-08 -596.13111 0 Loop time of 1.60592 on 1 procs for 898 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.12331263 -596.131111043 -596.131111043 Force two-norm initial, final = 2.63347 7.95521e-11 Force max component initial, final = 2.55145 6.52821e-11 Final line search alpha, max atom move = 1 6.52821e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 77.73 Neigh | 0.14578 | 0.14578 | 0.14578 | 0.0 | 9.08 Comm | 0.053669 | 0.053669 | 0.053669 | 0.0 | 3.34 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.157 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589382 -596.32181 -596.32181 -605.97887 168.15941 -85.545869 -1900.5501 -596.32181 0 589400 -596.33278 -596.33278 -38.059969 -37.768739 -38.370634 -38.040535 -596.33278 0 589500 -596.33449 -596.33449 -46.784995 -120.93525 -31.263073 11.843342 -596.33449 0 589600 -596.33459 -596.33459 -0.74985198 -0.18122251 -1.1261015 -0.94223197 -596.33459 0 589700 -596.33459 -596.33459 -5.5781916 -7.5738228 -19.093454 9.9327016 -596.33459 0 589800 -596.33459 -596.33459 0.023286142 0.032087572 0.0089765662 0.028794288 -596.33459 0 589900 -596.33459 -596.33459 0.0029115403 0.0018937724 0.0019300946 0.004910754 -596.33459 0 590000 -596.33459 -596.33459 0.0067057655 0.012856493 -0.0031407526 0.010401556 -596.33459 0 590007 -596.33459 -596.33459 -0.0048638443 -0.00072378279 -0.016842216 0.0029744657 -596.33459 0 Loop time of 1.12014 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.321807194 -596.334587815 -596.334587815 Force two-norm initial, final = 3.33517 2.96426e-05 Force max component initial, final = 3.23054 2.86203e-05 Final line search alpha, max atom move = 1 2.86203e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80122 | 0.80122 | 0.80122 | 0.0 | 71.53 Neigh | 0.17463 | 0.17463 | 0.17463 | 0.0 | 15.59 Comm | 0.043874 | 0.043874 | 0.043874 | 0.0 | 3.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.06 Other | | 0.09953 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 163 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590007 -596.56683 -596.56683 -743.43107 181.12628 -118.89591 -2292.5236 -596.56683 0 590100 -596.58544 -596.58544 -30.910286 -87.771221 -89.146243 84.186607 -596.58544 0 590200 -596.58571 -596.58571 2.3687812 5.101186 4.5107436 -2.5055858 -596.58571 0 590300 -596.58572 -596.58572 0.59757214 -3.8342389 5.3781676 0.2487877 -596.58572 0 590400 -596.58572 -596.58572 -0.15710181 -0.089996575 -0.082798042 -0.29851081 -596.58572 0 590500 -596.58572 -596.58572 0.27174375 0.2758589 0.31861835 0.22075401 -596.58572 0 590600 -596.58572 -596.58572 0.063963086 0.0033550392 0.07570777 0.11282645 -596.58572 0 590700 -596.58572 -596.58572 0.018873007 0.018513246 0.0041818329 0.033923942 -596.58572 0 590800 -596.58572 -596.58572 -0.00023372652 -0.00050884098 0.0015932939 -0.0017856325 -596.58572 0 590900 -596.58572 -596.58572 -1.3454425e-06 -8.5730998e-06 -5.863001e-06 1.0399773e-05 -596.58572 0 591000 -596.58572 -596.58572 -5.2253592e-08 -5.7817963e-08 1.3562211e-07 -2.3456492e-07 -596.58572 0 591100 -596.58572 -596.58572 -9.8000824e-09 3.0858761e-08 -8.947186e-08 2.9212852e-08 -596.58572 0 591106 -596.58572 -596.58572 8.6248206e-09 3.9197649e-10 2.1491127e-08 3.991358e-09 -596.58572 0 Loop time of 2.39565 on 1 procs for 1099 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.56683016 -596.585721373 -596.585721373 Force two-norm initial, final = 4.02068 7.49206e-11 Force max component initial, final = 3.89561 3.65068e-11 Final line search alpha, max atom move = 1 3.65068e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.782 | 1.782 | 1.782 | 0.0 | 74.38 Neigh | 0.32312 | 0.32312 | 0.32312 | 0.0 | 13.49 Comm | 0.098841 | 0.098841 | 0.098841 | 0.0 | 4.13 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.05 Other | | 0.1903 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 201 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591106 -596.85826 -596.85826 -855.77185 185.97941 -125.61303 -2627.6819 -596.85826 0 591200 -596.88353 -596.88353 -16.105532 -81.901239 36.966293 -3.3816505 -596.88353 0 591300 -596.88389 -596.88389 -8.7068333 3.2297661 -11.398583 -17.951683 -596.88389 0 591400 -596.88389 -596.88389 -1.3474303 -1.4181274 -3.5119479 0.88778429 -596.88389 0 591500 -596.8839 -596.8839 -0.75502661 -1.1051208 -1.3231326 0.16317357 -596.8839 0 591600 -596.8839 -596.8839 0.044022822 0.19703213 -0.033135598 -0.03182807 -596.8839 0 591700 -596.8839 -596.8839 -0.00011428947 0.0015828693 0.00011142526 -0.002037163 -596.8839 0 591800 -596.8839 -596.8839 1.4145627e-05 3.7077048e-05 -0.00011139496 0.00011675479 -596.8839 0 591900 -596.8839 -596.8839 8.7498695e-09 6.6596142e-09 1.2610364e-08 6.9796298e-09 -596.8839 0 591909 -596.8839 -596.8839 1.0299396e-08 -6.6489145e-09 -2.0391678e-09 3.9586269e-08 -596.8839 0 Loop time of 1.61655 on 1 procs for 803 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.858260558 -596.883895968 -596.883895968 Force two-norm initial, final = 4.60647 7.95536e-11 Force max component initial, final = 4.46343 6.72432e-11 Final line search alpha, max atom move = 1 6.72432e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 77.60 Neigh | 0.18726 | 0.18726 | 0.18726 | 0.0 | 11.58 Comm | 0.0517 | 0.0517 | 0.0517 | 0.0 | 3.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.05 Other | | 0.122 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591909 -597.19252 -597.19252 -954.35205 182.93023 -121.81745 -2924.1689 -597.19252 0 592000 -597.22392 -597.22392 49.598843 141.18774 13.239088 -5.6303034 -597.22392 0 592100 -597.22456 -597.22456 -5.5002592 -6.1664001 -2.256565 -8.0778127 -597.22456 0 592200 -597.22459 -597.22459 -3.6221909 -6.0079168 -2.6739534 -2.1847025 -597.22459 0 592300 -597.2246 -597.2246 0.14122356 0.23027577 0.12893251 0.064462394 -597.2246 0 592400 -597.2246 -597.2246 -0.12104896 -0.011497932 -0.20792704 -0.14372191 -597.2246 0 592500 -597.2246 -597.2246 0.026279447 -0.010361516 0.027756537 0.061443318 -597.2246 0 592600 -597.2246 -597.2246 0.032037547 -0.027687591 0.10376772 0.020032517 -597.2246 0 592675 -597.2246 -597.2246 0.053859543 0.048944777 0.083076798 0.029557054 -597.2246 0 Loop time of 1.56221 on 1 procs for 766 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.192519212 -597.224597237 -597.224597237 Force two-norm initial, final = 5.12192 0.00017134 Force max component initial, final = 4.96489 0.000140995 Final line search alpha, max atom move = 1 0.000140995 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 73.11 Neigh | 0.21785 | 0.21785 | 0.21785 | 0.0 | 13.95 Comm | 0.048427 | 0.048427 | 0.048427 | 0.0 | 3.10 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1528 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 206 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592675 -597.56023 -597.56023 -1013.1826 155.95994 -120.3978 -3075.11 -597.56023 0 592700 -597.5923 -597.5923 145.4131 -16.315033 197.24001 255.31432 -597.5923 0 592800 -597.59655 -597.59655 1.4637658 5.8423608 45.900151 -47.351214 -597.59655 0 592900 -597.59688 -597.59688 3.0260481 7.2722923 -2.3503551 4.156207 -597.59688 0 593000 -597.5969 -597.5969 -14.690709 -36.077394 -1.9392915 -6.0554423 -597.5969 0 593100 -597.5969 -597.5969 0.091360947 -2.0201411 3.5812683 -1.2870443 -597.5969 0 593200 -597.5969 -597.5969 -0.049891409 -0.051696106 -0.035426372 -0.062551749 -597.5969 0 593282 -597.5969 -597.5969 0.034700234 0.028323655 0.037985674 0.037791375 -597.5969 0 Loop time of 1.20034 on 1 procs for 607 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.560226535 -597.596901632 -597.596901632 Force two-norm initial, final = 5.38633 0.000112734 Force max component initial, final = 5.21869 6.44369e-05 Final line search alpha, max atom move = 1 6.44369e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81942 | 0.81942 | 0.81942 | 0.0 | 68.27 Neigh | 0.24199 | 0.24199 | 0.24199 | 0.0 | 20.16 Comm | 0.045347 | 0.045347 | 0.045347 | 0.0 | 3.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.09277 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 236 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593282 -597.94126 -597.94126 -1044.7262 81.705935 -111.61338 -3104.2711 -597.94126 0 593300 -597.97322 -597.97322 212.56903 377.66512 101.79856 158.2434 -597.97322 0 593400 -597.9788 -597.9788 44.836906 46.322505 20.63683 67.551381 -597.9788 0 593500 -597.97891 -597.97891 0.53621 -2.6527174 5.6849222 -1.4235748 -597.97891 0 593600 -597.97892 -597.97892 -0.12064728 -0.62197216 -0.12647152 0.38650182 -597.97892 0 593700 -597.97892 -597.97892 -0.0073036775 -0.096586087 -0.10830382 0.18297888 -597.97892 0 593786 -597.97892 -597.97892 0.08563753 0.10486653 0.13975038 0.012295675 -597.97892 0 Loop time of 1.02394 on 1 procs for 504 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.941264519 -597.978918045 -597.978918045 Force two-norm initial, final = 5.43148 0.000350983 Force max component initial, final = 5.2656 0.000236949 Final line search alpha, max atom move = 1 0.000236949 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67746 | 0.67746 | 0.67746 | 0.0 | 66.16 Neigh | 0.22834 | 0.22834 | 0.22834 | 0.0 | 22.30 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 3.74 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.06 Other | | 0.07909 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593786 -598.30264 -598.30264 -948.99104 16.088205 -42.831384 -2820.2299 -598.30264 0 593800 -598.32901 -598.32901 596.11623 994.85033 678.85844 114.63991 -598.32901 0 593900 -598.33436 -598.33436 -10.390453 81.96817 -19.779436 -93.360094 -598.33436 0 594000 -598.33445 -598.33445 -8.2990191 -5.9198004 -3.2379733 -15.739284 -598.33445 0 594100 -598.33446 -598.33446 -6.3709353 -8.0144671 -11.503874 0.40553493 -598.33446 0 594200 -598.33446 -598.33446 -0.86995279 -2.3784106 -0.88133107 0.64988325 -598.33446 0 594280 -598.33446 -598.33446 0.12736972 0.089107977 0.11929493 0.17370625 -598.33446 0 Loop time of 1.0762 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.302640107 -598.334463703 -598.334463703 Force two-norm initial, final = 4.93464 0.000464772 Force max component initial, final = 4.78147 0.000294528 Final line search alpha, max atom move = 1 0.000294528 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6806 | 0.6806 | 0.6806 | 0.0 | 63.24 Neigh | 0.26105 | 0.26105 | 0.26105 | 0.0 | 24.26 Comm | 0.044706 | 0.044706 | 0.044706 | 0.0 | 4.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.06 Other | | 0.08912 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 232 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594280 -598.5944 -598.5944 -749.63108 -82.898441 38.128208 -2204.123 -598.5944 0 594300 -598.61106 -598.61106 -569.20745 -731.01584 -264.14726 -712.45926 -598.61106 0 594400 -598.61349 -598.61349 -23.352308 9.3451166 17.980208 -97.38225 -598.61349 0 594500 -598.61372 -598.61372 -4.2065191 -11.896048 4.3045335 -5.0280425 -598.61372 0 594600 -598.61372 -598.61372 2.5448258 -0.16121405 2.3846168 5.4110746 -598.61372 0 594700 -598.61372 -598.61372 -0.28801186 -0.62987119 -0.86198673 0.62782234 -598.61372 0 594800 -598.61372 -598.61372 -0.54432789 -1.515032 0.34469879 -0.4626504 -598.61372 0 594900 -598.61372 -598.61372 -0.047383929 0.54939422 -0.13848863 -0.55305738 -598.61372 0 595000 -598.61372 -598.61372 0.080400124 0.10156955 0.045369496 0.094261323 -598.61372 0 595098 -598.61372 -598.61372 -0.0076944663 -0.037431072 0.0058577402 0.008489933 -598.61372 0 Loop time of 1.65163 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.594397438 -598.613724154 -598.613724154 Force two-norm initial, final = 3.86124 6.64461e-05 Force max component initial, final = 3.73529 6.34081e-05 Final line search alpha, max atom move = 1 6.34081e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 68.95 Neigh | 0.2972 | 0.2972 | 0.2972 | 0.0 | 17.99 Comm | 0.06612 | 0.06612 | 0.06612 | 0.0 | 4.00 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1484 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 264 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595098 -598.75917 -598.75917 -429.7494 -204.87301 132.91175 -1217.2869 -598.75917 0 595100 -598.75947 -598.75947 -160.43666 -216.59526 -258.37558 -6.3391435 -598.75947 0 595200 -598.76478 -598.76478 -1.9804229 -21.395752 27.848038 -12.393555 -598.76478 0 595300 -598.76486 -598.76486 1.5852066 -3.2375965 5.0543346 2.9388818 -598.76486 0 595400 -598.76486 -598.76486 0.2770359 2.0330036 -1.2167527 0.014856815 -598.76486 0 595500 -598.76486 -598.76486 -0.36002043 -0.29952856 -1.8139379 1.0334052 -598.76486 0 595600 -598.76486 -598.76486 -0.088725707 -0.41473631 -0.19506312 0.34362232 -598.76486 0 595700 -598.76486 -598.76486 0.13838594 -0.22043084 0.13033667 0.50525197 -598.76486 0 595800 -598.76486 -598.76486 0.03836787 0.037157263 0.099959989 -0.022013643 -598.76486 0 595900 -598.76486 -598.76486 0.0014143779 0.0082691877 0.0042394748 -0.0082655286 -598.76486 0 596000 -598.76486 -598.76486 -0.0028191606 0.0077872044 -0.0082879458 -0.0079567406 -598.76486 0 596012 -598.76486 -598.76486 -0.004097128 -0.0068207861 -0.007693481 0.002222883 -598.76486 0 Loop time of 1.76889 on 1 procs for 914 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.759166826 -598.764861559 -598.764861559 Force two-norm initial, final = 2.17036 1.95916e-05 Force max component initial, final = 2.06226 1.30312e-05 Final line search alpha, max atom move = 1 1.30312e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 76.33 Neigh | 0.19813 | 0.19813 | 0.19813 | 0.0 | 11.20 Comm | 0.06341 | 0.06341 | 0.06341 | 0.0 | 3.58 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.06 Other | | 0.1559 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 184 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596012 -598.76034 -598.76034 -0.66306876 -306.54288 258.73948 45.814198 -598.76034 0 596100 -598.76039 -598.76039 -0.046549472 -0.35932756 -0.62295903 0.84263817 -598.76039 0 596200 -598.76039 -598.76039 -0.072727036 0.55601955 0.71709748 -1.4912981 -598.76039 0 596300 -598.76039 -598.76039 -0.00038850144 -0.010966606 -0.02262698 0.032428082 -598.76039 0 596400 -598.76039 -598.76039 -0.0071968459 -0.014365138 -0.0052994399 -0.0019259592 -598.76039 0 596500 -598.76039 -598.76039 -0.0001379618 -0.00059511006 -0.0005328744 0.00071409906 -598.76039 0 596600 -598.76039 -598.76039 -1.0759519e-06 -1.6167235e-06 -8.1964068e-07 -7.9149164e-07 -598.76039 0 596700 -598.76039 -598.76039 -2.5924597e-08 -3.1067884e-08 -2.9476576e-08 -1.7229331e-08 -598.76039 0 596742 -598.76039 -598.76039 3.9043487e-09 3.6463495e-09 2.4431571e-09 5.6235397e-09 -598.76039 0 Loop time of 1.25167 on 1 procs for 730 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.76034473 -598.760391435 -598.760391435 Force two-norm initial, final = 0.684237 1.8232e-11 Force max component initial, final = 0.519237 9.52534e-12 Final line search alpha, max atom move = 1 9.52534e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 82.05 Neigh | 0.02718 | 0.02718 | 0.02718 | 0.0 | 2.17 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 4.63 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.1384 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596742 -598.60803 -598.60803 419.33064 -401.40783 381.37247 1278.0273 -598.60803 0 596800 -598.61375 -598.61375 8.9184145 74.449626 18.564471 -66.258853 -598.61375 0 596900 -598.61391 -598.61391 -0.54742088 -0.92694763 -0.90247398 0.18715898 -598.61391 0 597000 -598.61391 -598.61391 -2.0581588 -2.6744207 -1.1449033 -2.3551525 -598.61391 0 597100 -598.61391 -598.61391 -0.0040609294 -0.031892249 0.0096838781 0.010025582 -598.61391 0 597178 -598.61391 -598.61391 -0.0061133814 -0.03337394 0.018237924 -0.0032041279 -598.61391 0 Loop time of 0.864235 on 1 procs for 436 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.608028888 -598.613914649 -598.613914649 Force two-norm initial, final = 2.42691 7.15342e-05 Force max component initial, final = 2.16479 5.65481e-05 Final line search alpha, max atom move = 1 5.65481e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58852 | 0.58852 | 0.58852 | 0.0 | 68.10 Neigh | 0.16562 | 0.16562 | 0.16562 | 0.0 | 19.16 Comm | 0.034256 | 0.034256 | 0.034256 | 0.0 | 3.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.07525 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597178 -598.35335 -598.35335 753.91802 -416.07229 451.0295 2226.7969 -598.35335 0 597200 -598.36812 -598.36812 -69.63773 80.838582 -116.92183 -172.82994 -598.36812 0 597300 -598.36992 -598.36992 -18.428598 -5.577274 -79.661628 29.953109 -598.36992 0 597400 -598.36994 -598.36994 -0.50256114 -2.5261118 -0.33642789 1.3548563 -598.36994 0 597500 -598.36994 -598.36994 -0.11928502 -0.23324449 0.4058815 -0.53049208 -598.36994 0 597600 -598.36995 -598.36995 0.57186343 -0.098673935 0.90824611 0.90601811 -598.36995 0 597700 -598.36995 -598.36995 0.06645936 -0.0060086774 -0.059022394 0.26440915 -598.36995 0 597800 -598.36995 -598.36995 0.051420773 -0.10015141 0.082685521 0.17172821 -598.36995 0 597900 -598.36995 -598.36995 0.14214103 0.29856971 0.14968077 -0.021827393 -598.36995 0 598000 -598.36995 -598.36995 -1.166818e-05 2.000603e-05 -6.7281688e-05 1.2271118e-05 -598.36995 0 598100 -598.36995 -598.36995 -3.0142135e-05 -2.9641845e-06 -5.3527709e-05 -3.3934512e-05 -598.36995 0 598131 -598.36995 -598.36995 1.7808703e-06 -2.5100774e-07 5.0314e-06 5.6221873e-07 -598.36995 0 Loop time of 1.67636 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.353354769 -598.369945148 -598.369945148 Force two-norm initial, final = 4.03199 9.19622e-09 Force max component initial, final = 3.77246 8.52538e-09 Final line search alpha, max atom move = 1 8.52538e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 76.89 Neigh | 0.16039 | 0.16039 | 0.16039 | 0.0 | 9.57 Comm | 0.062252 | 0.062252 | 0.062252 | 0.0 | 3.71 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.06 Other | | 0.1633 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598131 -598.05702 -598.05702 907.17907 -432.06661 460.81302 2692.7908 -598.05702 0 598200 -598.07958 -598.07958 -29.668459 20.115666 -217.37345 108.25241 -598.07958 0 598300 -598.08053 -598.08053 -3.3168092 -27.706382 4.6468482 13.109106 -598.08053 0 598400 -598.08054 -598.08054 -6.8340665 -3.4757616 -7.4351906 -9.5912474 -598.08054 0 598500 -598.08055 -598.08055 -1.9625509 0.32022752 -6.1795139 -0.028366367 -598.08055 0 598600 -598.08055 -598.08055 -0.030543258 -0.094534237 0.39225041 -0.38934595 -598.08055 0 598700 -598.08055 -598.08055 -0.010915967 0.29180877 -0.45257937 0.1280227 -598.08055 0 598800 -598.08055 -598.08055 0.053232701 0.020059095 -0.04537644 0.18501545 -598.08055 0 598900 -598.08055 -598.08055 -0.13879799 -0.54708164 0.02427782 0.10640984 -598.08055 0 598919 -598.08055 -598.08055 0.038709191 0.0652354 0.015727972 0.0351642 -598.08055 0 Loop time of 1.52278 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.057016594 -598.080546524 -598.080546524 Force two-norm initial, final = 4.83169 0.000143003 Force max component initial, final = 4.56321 0.000110603 Final line search alpha, max atom move = 1 0.000110603 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 69.71 Neigh | 0.26542 | 0.26542 | 0.26542 | 0.0 | 17.43 Comm | 0.059936 | 0.059936 | 0.059936 | 0.0 | 3.94 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1349 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 242 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598919 -597.76133 -597.76133 941.79406 -400.50681 432.532 2793.357 -597.76133 0 599000 -597.78579 -597.78579 -223.42521 -249.8741 -326.26659 -94.134949 -597.78579 0 599100 -597.78611 -597.78611 -3.5107182 1.800172 -16.89918 4.5668537 -597.78611 0 599200 -597.78611 -597.78611 1.2466773 1.2551336 -0.56797016 3.0528686 -597.78611 0 599300 -597.78611 -597.78611 0.18206089 0.86544052 0.04307719 -0.36233504 -597.78611 0 599400 -597.78611 -597.78611 -0.00025610433 -0.0022874454 -0.0023951576 0.0039142899 -597.78611 0 599500 -597.78611 -597.78611 0.00097994225 0.0016677202 0.0027534016 -0.0014812951 -597.78611 0 599600 -597.78611 -597.78611 -0.0001598585 0.00021542674 0.00090173031 -0.0015967326 -597.78611 0 599700 -597.78611 -597.78611 -1.0079257e-07 -2.6621727e-07 -4.630036e-08 1.0139924e-08 -597.78611 0 599789 -597.78611 -597.78611 -1.4039528e-09 -3.2000018e-10 1.3354518e-09 -5.2273101e-09 -597.78611 0 Loop time of 1.56713 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.761329038 -597.786112595 -597.786112595 Force two-norm initial, final = 4.98699 1.28706e-11 Force max component initial, final = 4.73526 8.8608e-12 Final line search alpha, max atom move = 1 8.8608e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 75.08 Neigh | 0.17835 | 0.17835 | 0.17835 | 0.0 | 11.38 Comm | 0.060158 | 0.060158 | 0.060158 | 0.0 | 3.84 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.07 Other | | 0.1509 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599789 -597.492 -597.492 881.1882 -365.19907 376.25605 2632.5076 -597.492 0 599800 -597.50936 -597.50936 -479.49518 -559.6369 -221.41115 -657.43751 -597.50936 0 599900 -597.51356 -597.51356 22.805493 -8.7253453 27.90526 49.236565 -597.51356 0 600000 -597.51362 -597.51362 -9.310294 -3.253769 -14.426905 -10.250208 -597.51362 0 600100 -597.51362 -597.51362 -2.0272942 -2.3608909 -2.194414 -1.5265775 -597.51362 0 600200 -597.51362 -597.51362 0.76443757 1.3233628 1.5561375 -0.58618764 -597.51362 0 600300 -597.51362 -597.51362 0.1587163 -0.098143802 0.58417421 -0.009881495 -597.51362 0 600400 -597.51362 -597.51362 0.045854063 -0.040854502 0.023521797 0.15489489 -597.51362 0 600500 -597.51362 -597.51362 0.071137151 0.20628355 0.0174758 -0.010347898 -597.51362 0 600520 -597.51362 -597.51362 0.0088129952 0.00027901902 -0.012290258 0.038450224 -597.51362 0 Loop time of 1.33352 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.492003821 -597.513619432 -597.513619432 Force two-norm initial, final = 4.68722 6.90099e-05 Force max component initial, final = 4.46425 6.52019e-05 Final line search alpha, max atom move = 1 6.52019e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97474 | 0.97474 | 0.97474 | 0.0 | 73.10 Neigh | 0.18149 | 0.18149 | 0.18149 | 0.0 | 13.61 Comm | 0.052178 | 0.052178 | 0.052178 | 0.0 | 3.91 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1241 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600520 -597.26098 -597.26098 762.70185 -312.63859 315.19169 2285.5525 -597.26098 0 600600 -597.27692 -597.27692 26.853575 59.436406 8.4448057 12.679513 -597.27692 0 600700 -597.27739 -597.27739 1.9693374 8.6448595 -4.0388082 1.301961 -597.27739 0 600800 -597.27739 -597.27739 -0.52245866 -3.3175523 -1.2228187 2.972995 -597.27739 0 600900 -597.2774 -597.2774 -0.47385642 -0.53638494 -1.251489 0.3663047 -597.2774 0 601000 -597.2774 -597.2774 0.084756449 0.026816836 0.025730077 0.20172243 -597.2774 0 601100 -597.2774 -597.2774 -0.03726577 -0.099498526 -0.073528359 0.061229575 -597.2774 0 601199 -597.2774 -597.2774 -0.014331509 -0.081352662 -0.020913019 0.059271155 -597.2774 0 Loop time of 2.38728 on 1 procs for 679 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.260979398 -597.277397432 -597.277397432 Force two-norm initial, final = 4.06609 0.000199812 Force max component initial, final = 3.87725 0.00013806 Final line search alpha, max atom move = 1 0.00013806 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7757 | 1.7757 | 1.7757 | 0.0 | 74.38 Neigh | 0.34328 | 0.34328 | 0.34328 | 0.0 | 14.38 Comm | 0.081216 | 0.081216 | 0.081216 | 0.0 | 3.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.03 Other | | 0.1862 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601199 -597.0742 -597.0742 622.73069 -247.95861 249.34557 1866.8051 -597.0742 0 601200 -597.07478 -597.07478 -391.8888 -528.79574 -387.66233 -259.20833 -597.07478 0 601300 -597.08516 -597.08516 -4.2200825 -9.4964003 0.32726442 -3.4911117 -597.08516 0 601400 -597.0852 -597.0852 -0.81008198 12.616993 -5.272393 -9.7748457 -597.0852 0 601500 -597.0852 -597.0852 -0.067316862 -0.20971917 0.64965797 -0.64188939 -597.0852 0 601600 -597.0852 -597.0852 0.55018606 0.097281836 -0.22415787 1.7774342 -597.0852 0 601700 -597.0852 -597.0852 -0.0017533001 0.0069835448 -0.0030053698 -0.0092380753 -597.0852 0 601800 -597.0852 -597.0852 0.028057427 0.0013794307 0.037900854 0.044891998 -597.0852 0 601834 -597.0852 -597.0852 -0.0016403587 0.0010091614 -0.002441185 -0.0034890524 -597.0852 0 Loop time of 1.24334 on 1 procs for 635 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.074199546 -597.085200875 -597.085200875 Force two-norm initial, final = 3.31719 1.12308e-05 Force max component initial, final = 3.16788 5.92067e-06 Final line search alpha, max atom move = 1 5.92067e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95382 | 0.95382 | 0.95382 | 0.0 | 76.71 Neigh | 0.15309 | 0.15309 | 0.15309 | 0.0 | 12.31 Comm | 0.041573 | 0.041573 | 0.041573 | 0.0 | 3.34 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.09405 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601834 -596.9336 -596.9336 466.11744 -191.87465 182.5617 1407.6653 -596.9336 0 601900 -596.93974 -596.93974 -18.943739 19.003459 -105.08667 29.251997 -596.93974 0 602000 -596.93992 -596.93992 -8.3583143 -8.5343049 5.3792887 -21.919927 -596.93992 0 602100 -596.93993 -596.93993 -1.646357 2.772536 -8.8086691 1.0970621 -596.93993 0 602200 -596.93993 -596.93993 -0.046635207 -0.05715943 -0.27080279 0.18805659 -596.93993 0 602300 -596.93993 -596.93993 0.019377906 0.010774071 0.019992346 0.0273673 -596.93993 0 602400 -596.93993 -596.93993 0.019781499 0.014859223 0.032327349 0.012157924 -596.93993 0 602409 -596.93993 -596.93993 -0.034640121 -0.013377194 -0.043803447 -0.046739721 -596.93993 0 Loop time of 1.19118 on 1 procs for 575 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.933598505 -596.939933274 -596.939933274 Force two-norm initial, final = 2.50091 0.0001406 Force max component initial, final = 2.38937 7.93354e-05 Final line search alpha, max atom move = 1 7.93354e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85793 | 0.85793 | 0.85793 | 0.0 | 72.02 Neigh | 0.19442 | 0.19442 | 0.19442 | 0.0 | 16.32 Comm | 0.054708 | 0.054708 | 0.054708 | 0.0 | 4.59 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.08334 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602409 -596.84031 -596.84031 300.11584 -146.69977 116.71927 930.32802 -596.84031 0 602500 -596.84308 -596.84308 -6.9445152 12.914744 -6.2115253 -27.536765 -596.84308 0 602600 -596.84312 -596.84312 -1.0700414 -5.607025 3.1606558 -0.7637551 -596.84312 0 602700 -596.84312 -596.84312 0.41321678 0.43241798 0.47568591 0.33154645 -596.84312 0 602800 -596.84312 -596.84312 0.16711728 0.37824927 0.11639402 0.0067085462 -596.84312 0 602900 -596.84312 -596.84312 0.09926592 0.022467673 0.1384653 0.13686479 -596.84312 0 603000 -596.84312 -596.84312 0.021075075 0.015443422 0.010618533 0.037163271 -596.84312 0 603100 -596.84312 -596.84312 0.080976583 0.19196306 0.11230776 -0.061341071 -596.84312 0 603200 -596.84312 -596.84312 0.011921886 -0.00010427108 0.03950132 -0.0036313909 -596.84312 0 603300 -596.84312 -596.84312 0.00027201377 0.0004299503 4.3732444e-05 0.00034235856 -596.84312 0 603400 -596.84312 -596.84312 4.0329749e-06 -1.2119496e-08 8.0415664e-06 4.0694779e-06 -596.84312 0 603401 -596.84312 -596.84312 -2.695917e-06 1.8157842e-05 -1.2547472e-05 -1.3698121e-05 -596.84312 0 Loop time of 2.1942 on 1 procs for 992 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.840312858 -596.84311861 -596.84311861 Force two-norm initial, final = 1.65695 4.88581e-08 Force max component initial, final = 1.57947 3.08323e-08 Final line search alpha, max atom move = 1 3.08323e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7287 | 1.7287 | 1.7287 | 0.0 | 78.78 Neigh | 0.18312 | 0.18312 | 0.18312 | 0.0 | 8.35 Comm | 0.091886 | 0.091886 | 0.091886 | 0.0 | 4.19 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.05 Other | | 0.1892 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603401 -596.7943 -596.7943 158.25766 -55.24966 58.130339 471.89231 -596.7943 0 603500 -596.79502 -596.79502 -1.5602907 -11.140616 6.2667039 0.19303952 -596.79502 0 603600 -596.79503 -596.79503 0.1613056 0.1988944 -0.0040637462 0.28908616 -596.79503 0 603700 -596.79503 -596.79503 -0.53356825 -1.1540794 -0.11391714 -0.33270823 -596.79503 0 603800 -596.79503 -596.79503 0.035151472 -0.024247488 0.29817175 -0.16846984 -596.79503 0 603900 -596.79503 -596.79503 0.048959933 -0.03567694 0.055947125 0.12660962 -596.79503 0 604000 -596.79503 -596.79503 0.00017321556 0.00057624573 0.00061996197 -0.00067656103 -596.79503 0 604100 -596.79503 -596.79503 5.0828431e-06 1.3925867e-05 3.9031076e-07 9.3235175e-07 -596.79503 0 604185 -596.79503 -596.79503 2.01417e-08 2.8318125e-08 1.8444912e-08 1.3662063e-08 -596.79503 0 Loop time of 1.70595 on 1 procs for 784 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.794304365 -596.795026581 -596.795026581 Force two-norm initial, final = 0.834955 1.23353e-10 Force max component initial, final = 0.801264 4.80875e-11 Final line search alpha, max atom move = 1 4.80875e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 83.36 Neigh | 0.11922 | 0.11922 | 0.11922 | 0.0 | 6.99 Comm | 0.046272 | 0.046272 | 0.046272 | 0.0 | 2.71 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.05 Other | | 0.1173 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604185 -596.7956 -596.7956 -6.3881278 -6.6035558 -2.4463683 -10.114459 -596.7956 0 604200 -596.7956 -596.7956 -0.10368583 -0.32258367 0.033466963 -0.021940768 -596.7956 0 604300 -596.7956 -596.7956 -0.011442292 -0.041909746 0.0266232 -0.01904033 -596.7956 0 604400 -596.7956 -596.7956 -0.0018972105 0.008589734 -0.0067265493 -0.0075548163 -596.7956 0 604500 -596.7956 -596.7956 0.0050307143 -0.00013419567 0.0088859939 0.0063403448 -596.7956 0 604597 -596.7956 -596.7956 0.00017923089 0.00016016819 0.00017593762 0.00020158686 -596.7956 0 Loop time of 0.709535 on 1 procs for 412 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.795603621 -596.795603719 -596.795603719 Force two-norm initial, final = 0.0209553 7.09318e-07 Force max component initial, final = 0.0171754 3.42315e-07 Final line search alpha, max atom move = 1 3.42315e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59226 | 0.59226 | 0.59226 | 0.0 | 83.47 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.24 Comm | 0.033736 | 0.033736 | 0.033736 | 0.0 | 4.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.06 Other | | 0.08128 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604597 -596.84414 -596.84414 -155.64237 77.298306 -61.162558 -483.06287 -596.84414 0 604600 -596.84421 -596.84421 49.855348 -201.63557 35.115878 316.08573 -596.84421 0 604700 -596.84485 -596.84485 -31.940054 -21.740732 -25.628369 -48.451061 -596.84485 0 604800 -596.84486 -596.84486 0.15865158 0.43158575 0.01044429 0.033924704 -596.84486 0 604900 -596.84486 -596.84486 -0.1356238 -0.22243646 -0.024906834 -0.1595281 -596.84486 0 605000 -596.84486 -596.84486 0.00029971867 -0.0022279468 0.0036346372 -0.0005075344 -596.84486 0 605100 -596.84486 -596.84486 3.6837126e-06 -7.5669041e-07 7.8635198e-06 3.9443085e-06 -596.84486 0 605200 -596.84486 -596.84486 -1.5817143e-08 6.1290842e-08 -6.3647095e-08 -4.5095175e-08 -596.84486 0 605300 -596.84486 -596.84486 -8.5241865e-08 -3.7581831e-08 -1.3302546e-07 -8.5118303e-08 -596.84486 0 605326 -596.84486 -596.84486 5.6913912e-09 5.996586e-09 8.4026876e-09 2.6748998e-09 -596.84486 0 Loop time of 1.30444 on 1 procs for 729 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.844138783 -596.844860774 -596.844860774 Force two-norm initial, final = 0.857739 2.49038e-11 Force max component initial, final = 0.82029 1.42676e-11 Final line search alpha, max atom move = 1 1.42676e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96986 | 0.96986 | 0.96986 | 0.0 | 74.35 Neigh | 0.15272 | 0.15272 | 0.15272 | 0.0 | 11.71 Comm | 0.059416 | 0.059416 | 0.059416 | 0.0 | 4.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1215 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605326 -596.93995 -596.93995 -285.93945 141.03747 -111.98194 -886.87389 -596.93995 0 605400 -596.94262 -596.94262 -19.313522 -15.598617 -41.364842 -0.97710633 -596.94262 0 605500 -596.94267 -596.94267 2.2164228 2.4795646 3.6137514 0.55595238 -596.94267 0 605600 -596.94268 -596.94268 0.26555793 1.4673279 -0.12008893 -0.55056521 -596.94268 0 605700 -596.94268 -596.94268 -0.12929426 -0.20884534 -0.062986553 -0.11605089 -596.94268 0 605800 -596.94268 -596.94268 -0.0027364679 0.018145229 -0.019288833 -0.0070657997 -596.94268 0 605900 -596.94268 -596.94268 -0.00036012101 0.00065019422 0.00013764224 -0.0018681995 -596.94268 0 606000 -596.94268 -596.94268 -0.00058099752 -0.000305199 -0.0010957364 -0.0003420572 -596.94268 0 606100 -596.94268 -596.94268 1.0754722e-06 -1.3413347e-06 3.7181909e-06 8.4956042e-07 -596.94268 0 606125 -596.94268 -596.94268 -1.5729275e-08 -1.9488438e-08 -7.1652707e-09 -2.0534117e-08 -596.94268 0 Loop time of 1.39333 on 1 procs for 799 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.939954992 -596.942675596 -596.942675596 Force two-norm initial, final = 1.5797 7.95242e-11 Force max component initial, final = 1.50589 3.48667e-11 Final line search alpha, max atom move = 1 3.48667e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 77.41 Neigh | 0.12786 | 0.12786 | 0.12786 | 0.0 | 9.18 Comm | 0.048026 | 0.048026 | 0.048026 | 0.0 | 3.45 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1378 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606125 -597.08258 -597.08258 -432.59804 174.97551 -166.67364 -1306.096 -597.08258 0 606200 -597.08839 -597.08839 98.862376 126.4573 74.694308 95.435523 -597.08839 0 606300 -597.08858 -597.08858 5.1000193 -0.011251831 -9.1899793 24.501289 -597.08858 0 606400 -597.08859 -597.08859 -0.20387235 -2.0061067 2.3823021 -0.98781243 -597.08859 0 606500 -597.08859 -597.08859 0.041326432 0.13500057 0.013114924 -0.024136197 -597.08859 0 606600 -597.08859 -597.08859 0.03985198 0.060690842 0.014288529 0.044576568 -597.08859 0 606700 -597.08859 -597.08859 4.5725381e-06 1.4745587e-06 1.6671933e-06 1.0575862e-05 -597.08859 0 606710 -597.08859 -597.08859 4.0705244e-05 0.00042249155 -0.00023256441 -6.7811402e-05 -597.08859 0 Loop time of 1.13016 on 1 procs for 585 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.08258312 -597.08858719 -597.08858719 Force two-norm initial, final = 2.31886 8.32483e-07 Force max component initial, final = 2.21742 7.17116e-07 Final line search alpha, max atom move = 1 7.17116e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73147 | 0.73147 | 0.73147 | 0.0 | 64.72 Neigh | 0.22176 | 0.22176 | 0.22176 | 0.0 | 19.62 Comm | 0.041079 | 0.041079 | 0.041079 | 0.0 | 3.63 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.1351 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606710 -597.27137 -597.27137 -561.95586 212.39727 -215.6001 -1682.6648 -597.27137 0 606800 -597.28152 -597.28152 6.2760435 10.00296 -6.1047871 14.929958 -597.28152 0 606900 -597.28162 -597.28162 -2.7216179 0.059564394 -7.5830339 -0.64138415 -597.28162 0 607000 -597.28163 -597.28163 -0.24599284 -0.36272183 -0.11699256 -0.25826415 -597.28163 0 607100 -597.28163 -597.28163 -0.045182597 0.033333378 0.065317104 -0.23419827 -597.28163 0 607200 -597.28163 -597.28163 -0.013924262 -0.006026466 -0.0068401235 -0.028906196 -597.28163 0 607300 -597.28163 -597.28163 -0.002844457 -0.0080477738 -0.0078879002 0.007402303 -597.28163 0 607344 -597.28163 -597.28163 -0.004653941 -0.0057811363 -0.0057026779 -0.0024780087 -597.28163 0 Loop time of 1.07881 on 1 procs for 634 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.271372413 -597.28162812 -597.28162812 Force two-norm initial, final = 2.98596 1.5245e-05 Force max component initial, final = 2.85616 9.80991e-06 Final line search alpha, max atom move = 1 9.80991e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77579 | 0.77579 | 0.77579 | 0.0 | 71.91 Neigh | 0.16973 | 0.16973 | 0.16973 | 0.0 | 15.73 Comm | 0.042149 | 0.042149 | 0.042149 | 0.0 | 3.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.06 Other | | 0.09035 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607344 -597.50349 -597.50349 -670.87379 274.58583 -264.17688 -2023.0303 -597.50349 0 607400 -597.51812 -597.51812 -46.55447 -46.663957 -2.2050147 -90.794438 -597.51812 0 607500 -597.51856 -597.51856 -1.9455604 -2.4734957 -0.7315422 -2.6316432 -597.51856 0 607600 -597.51856 -597.51856 0.41350682 7.2677003 -0.49490934 -5.5322705 -597.51856 0 607700 -597.51857 -597.51857 0.76841359 1.5436357 -0.56637714 1.3279822 -597.51857 0 607747 -597.51857 -597.51857 -0.022122936 -0.024198485 -0.019724371 -0.022445951 -597.51857 0 Loop time of 0.946417 on 1 procs for 403 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.503490719 -597.518565367 -597.518565367 Force two-norm initial, final = 3.59491 9.02315e-05 Force max component initial, final = 3.43299 4.10481e-05 Final line search alpha, max atom move = 1 4.10481e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67911 | 0.67911 | 0.67911 | 0.0 | 71.76 Neigh | 0.17501 | 0.17501 | 0.17501 | 0.0 | 18.49 Comm | 0.032176 | 0.032176 | 0.032176 | 0.0 | 3.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.05 Other | | 0.0596 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607747 -597.77218 -597.77218 -763.17381 314.97048 -321.00809 -2283.4838 -597.77218 0 607800 -597.79098 -597.79098 9.9110445 11.819949 0.95089121 16.962293 -597.79098 0 607900 -597.79178 -597.79178 2.1933381 -4.8353489 6.0223822 5.392981 -597.79178 0 608000 -597.79179 -597.79179 -0.8800753 -0.85090682 -0.63504305 -1.154276 -597.79179 0 608100 -597.79179 -597.79179 1.3275473 2.8149323 0.088686219 1.0790235 -597.79179 0 608200 -597.79179 -597.79179 0.066485966 0.41746418 -0.12077591 -0.097230377 -597.79179 0 608300 -597.79179 -597.79179 0.093877639 -0.010481763 0.54830964 -0.25619496 -597.79179 0 608400 -597.79179 -597.79179 0.041256621 0.097375748 -0.052581697 0.078975812 -597.79179 0 608500 -597.79179 -597.79179 0.012257694 0.047878201 0.0019628838 -0.013068002 -597.79179 0 608561 -597.79179 -597.79179 0.0075983927 0.0071965453 0.0071574196 0.0084412133 -597.79179 0 Loop time of 1.44689 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.772183365 -597.791788577 -597.791788577 Force two-norm initial, final = 4.0643 2.95682e-05 Force max component initial, final = 3.87375 1.43204e-05 Final line search alpha, max atom move = 1 1.43204e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 74.42 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 12.20 Comm | 0.056116 | 0.056116 | 0.056116 | 0.0 | 3.88 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.06 Other | | 0.1365 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608561 -598.06427 -598.06427 -827.771 329.31545 -371.90753 -2440.7209 -598.06427 0 608600 -598.0851 -598.0851 -52.187732 -250.15093 -157.26009 250.84782 -598.0851 0 608700 -598.08671 -598.08671 37.785577 48.241255 5.6128648 59.502611 -598.08671 0 608800 -598.08674 -598.08674 -0.54050032 -0.7697833 -0.089567624 -0.76215003 -598.08674 0 608900 -598.08675 -598.08675 -1.2970407 -1.46104 -1.2288645 -1.2012176 -598.08675 0 609000 -598.08675 -598.08675 -0.16232562 0.050455873 -0.29763193 -0.23980081 -598.08675 0 609100 -598.08675 -598.08675 -0.49873925 -0.47745044 -0.61438462 -0.40438269 -598.08675 0 609200 -598.08675 -598.08675 -0.080157203 0.069720988 -0.41449009 0.10429749 -598.08675 0 609300 -598.08675 -598.08675 -0.17777142 -0.26932044 -0.022328486 -0.24166535 -598.08675 0 609400 -598.08675 -598.08675 0.085246709 0.071345404 0.10842085 0.07597387 -598.08675 0 609500 -598.08675 -598.08675 0.0019426107 -0.00068749122 0.013407557 -0.0068922331 -598.08675 0 609600 -598.08675 -598.08675 -0.0011716022 -0.0064026532 0.010542315 -0.0076544686 -598.08675 0 609700 -598.08675 -598.08675 -8.2307834e-07 -5.4510237e-06 3.7189527e-06 -7.37164e-07 -598.08675 0 609756 -598.08675 -598.08675 -1.2028645e-08 -9.215642e-09 -1.3142552e-08 -1.3727742e-08 -598.08675 0 Loop time of 2.02509 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.064265906 -598.086749977 -598.086749977 Force two-norm initial, final = 4.3477 6.71766e-11 Force max component initial, final = 4.13903 2.3281e-11 Final line search alpha, max atom move = 1 2.3281e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 77.47 Neigh | 0.18277 | 0.18277 | 0.18277 | 0.0 | 9.03 Comm | 0.075155 | 0.075155 | 0.075155 | 0.0 | 3.71 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.07 Other | | 0.1967 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609756 -598.3551 -598.3551 -791.63004 359.54306 -393.37883 -2341.0544 -598.3551 0 609800 -598.37537 -598.37537 -24.46987 -16.282621 -22.20153 -34.925459 -598.37537 0 609900 -598.37635 -598.37635 26.866505 18.868149 47.118376 14.612991 -598.37635 0 610000 -598.37641 -598.37641 6.8895364 4.9437996 6.2459715 9.4788381 -598.37641 0 610100 -598.37641 -598.37641 -3.485928 -7.1223067 -1.4704016 -1.8650758 -598.37641 0 610200 -598.37641 -598.37641 -0.014133307 0.020038014 0.00437522 -0.066813156 -598.37641 0 610300 -598.37641 -598.37641 -0.090461964 -0.1519275 -0.040989181 -0.078469212 -598.37641 0 610400 -598.37641 -598.37641 0.0026812733 0.045640918 -0.03838959 0.0007924918 -598.37641 0 610500 -598.37641 -598.37641 0.030793917 0.035487128 0.029129797 0.027764827 -598.37641 0 610600 -598.37641 -598.37641 -0.00013144043 0.00069586001 -0.0015666418 0.00047646053 -598.37641 0 610676 -598.37641 -598.37641 -0.00024220168 -6.4123405e-05 6.6037125e-05 -0.00072851876 -598.37641 0 Loop time of 1.71263 on 1 procs for 920 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.355098889 -598.376411171 -598.376411171 Force two-norm initial, final = 4.19323 1.28051e-06 Force max component initial, final = 3.96854 1.23506e-06 Final line search alpha, max atom move = 1 1.23506e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 72.50 Neigh | 0.24348 | 0.24348 | 0.24348 | 0.0 | 14.22 Comm | 0.066596 | 0.066596 | 0.066596 | 0.0 | 3.89 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.06 Other | | 0.1596 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 216 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610676 -598.60464 -598.60464 -679.1709 352.23736 -396.27055 -1993.4795 -598.60464 0 610700 -598.61813 -598.61813 -533.01343 -232.03963 -495.33237 -871.66828 -598.61813 0 610800 -598.61975 -598.61975 -118.28007 -155.33978 -38.254087 -161.24636 -598.61975 0 610900 -598.61986 -598.61986 0.930846 1.7645403 -0.042471934 1.0704696 -598.61986 0 611000 -598.61987 -598.61987 -0.24195054 -0.30621619 -0.0046371236 -0.41499832 -598.61987 0 611100 -598.61987 -598.61987 -0.12454635 0.099008924 -0.31622238 -0.15642558 -598.61987 0 611200 -598.61987 -598.61987 -0.090745155 -0.10818861 -0.22086068 0.056813821 -598.61987 0 611300 -598.61987 -598.61987 -0.1175729 -0.18379918 -0.18813461 0.019215075 -598.61987 0 611400 -598.61987 -598.61987 -0.050256231 -0.050339131 -0.057643696 -0.042785867 -598.61987 0 611500 -598.61987 -598.61987 -0.0027721267 -0.010322059 0.0082624145 -0.0062567355 -598.61987 0 611600 -598.61987 -598.61987 -0.00012200818 -0.000417968 -0.00044654959 0.00049849305 -598.61987 0 611615 -598.61987 -598.61987 0.0003704724 0.0016446211 0.00081439886 -0.0013476027 -598.61987 0 Loop time of 1.715 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.604639077 -598.61986692 -598.61986692 Force two-norm initial, final = 3.59901 4.01126e-06 Force max component initial, final = 3.37816 2.78572e-06 Final line search alpha, max atom move = 1 2.78572e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 73.73 Neigh | 0.21782 | 0.21782 | 0.21782 | 0.0 | 12.70 Comm | 0.066767 | 0.066767 | 0.066767 | 0.0 | 3.89 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.07 Other | | 0.1646 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611615 -598.75999 -598.75999 -407.55816 343.5915 -363.08972 -1203.1763 -598.75999 0 611700 -598.76554 -598.76554 -55.138525 -27.206134 -85.259429 -52.950012 -598.76554 0 611800 -598.76561 -598.76561 1.3228986 0.4803501 4.709716 -1.2213701 -598.76561 0 611900 -598.76561 -598.76561 -0.46596606 -0.79848835 -0.62939514 0.029985311 -598.76561 0 612000 -598.76561 -598.76561 -0.4693207 -1.9276552 0.048006984 0.47168616 -598.76561 0 612100 -598.76561 -598.76561 0.056029746 0.25998129 -0.20598482 0.11409277 -598.76561 0 612200 -598.76561 -598.76561 0.13486374 -0.027114757 0.30355822 0.12814774 -598.76561 0 612300 -598.76561 -598.76561 0.0089506716 0.001559351 0.0072710982 0.018021566 -598.76561 0 612400 -598.76561 -598.76561 -0.0023360518 5.1467619e-05 -0.001675938 -0.005383685 -598.76561 0 612500 -598.76561 -598.76561 -4.4054971e-05 -7.7010287e-05 -5.5043697e-06 -4.9650256e-05 -598.76561 0 612600 -598.76561 -598.76561 -3.5079668e-07 -2.1218245e-07 -4.5924921e-07 -3.8095839e-07 -598.76561 0 612655 -598.76561 -598.76561 -1.0181183e-08 -3.0286999e-08 1.0575702e-08 -1.0832253e-08 -598.76561 0 Loop time of 1.72509 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.759988081 -598.765611901 -598.765611901 Force two-norm initial, final = 2.26939 6.93492e-11 Force max component initial, final = 2.03833 5.12937e-11 Final line search alpha, max atom move = 1 5.12937e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 77.75 Neigh | 0.14838 | 0.14838 | 0.14838 | 0.0 | 8.60 Comm | 0.065124 | 0.065124 | 0.065124 | 0.0 | 3.78 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.07 Other | | 0.169 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612655 -598.76868 -598.76868 -5.7206459 309.27524 -284.26101 -42.176164 -598.76868 0 612700 -598.76873 -598.76873 -0.58968548 -0.32976252 -1.1405589 -0.298735 -598.76873 0 612800 -598.76873 -598.76873 -0.21919668 -0.42118465 -0.38306633 0.14666093 -598.76873 0 612811 -598.76873 -598.76873 -0.035954051 -0.076279621 -0.025108281 -0.0064742501 -598.76873 0 Loop time of 0.267928 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.768681209 -598.768731792 -598.768731792 Force two-norm initial, final = 0.715408 0.000188573 Force max component initial, final = 0.523863 0.000129194 Final line search alpha, max atom move = 1 0.000129194 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21483 | 0.21483 | 0.21483 | 0.0 | 80.18 Neigh | 0.014945 | 0.014945 | 0.014945 | 0.0 | 5.58 Comm | 0.0098948 | 0.0098948 | 0.0098948 | 0.0 | 3.69 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.07 Other | | 0.02801 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612811 -598.61013 -598.61013 463.79371 222.80235 -144.1532 1312.732 -598.61013 0 612900 -598.61614 -598.61614 -2.9193281 -4.7456918 5.5618848 -9.5741774 -598.61614 0 613000 -598.61617 -598.61617 -0.70587563 -1.0795521 -0.83574182 -0.20233295 -598.61617 0 613100 -598.61617 -598.61617 -0.015226685 -0.49663187 0.22813278 0.22281903 -598.61617 0 613200 -598.61617 -598.61617 -0.11855534 -0.098281156 -0.10411368 -0.15327119 -598.61617 0 613300 -598.61617 -598.61617 -0.084806889 -0.18035723 -0.084996257 0.010932826 -598.61617 0 613400 -598.61617 -598.61617 0.013932866 0.015842148 0.01749712 0.0084593293 -598.61617 0 613500 -598.61617 -598.61617 0.023388246 0.028463303 0.049152576 -0.0074511418 -598.61617 0 613600 -598.61617 -598.61617 0.00017491349 0.00017172318 0.00016869153 0.00018432577 -598.61617 0 613700 -598.61617 -598.61617 1.7998195e-07 5.118585e-07 4.0329239e-07 -3.7520504e-07 -598.61617 0 613759 -598.61617 -598.61617 -2.085074e-08 -3.5735927e-08 7.8850062e-09 -3.4701301e-08 -598.61617 0 Loop time of 1.6211 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.610126703 -598.616172899 -598.616172899 Force two-norm initial, final = 2.34124 8.96138e-11 Force max component initial, final = 2.22355 6.05421e-11 Final line search alpha, max atom move = 1 6.05421e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 77.81 Neigh | 0.13568 | 0.13568 | 0.13568 | 0.0 | 8.37 Comm | 0.061393 | 0.061393 | 0.061393 | 0.0 | 3.79 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.07 Other | | 0.1613 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 127 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613759 -598.31399 -598.31399 876.79316 120.0179 -27.127214 2537.4888 -598.31399 0 613800 -598.33438 -598.33438 -185.37889 -83.661724 -50.482576 -421.99236 -598.33438 0 613900 -598.33544 -598.33544 -2.7915802 -3.8134586 -2.2556179 -2.3056642 -598.33544 0 614000 -598.33546 -598.33546 -12.494187 -9.792295 -17.124311 -10.565956 -598.33546 0 614100 -598.33546 -598.33546 -1.5353079 -0.85751012 -2.1871937 -1.56122 -598.33546 0 614200 -598.33547 -598.33547 -0.26253149 -0.80942642 -0.013036301 0.034868249 -598.33547 0 614300 -598.33547 -598.33547 0.028715119 -0.010475104 -0.009940061 0.10656052 -598.33547 0 614400 -598.33547 -598.33547 0.00074716666 0.00062882549 0.0010915306 0.00052114392 -598.33547 0 614500 -598.33547 -598.33547 -1.6679362e-05 -8.0160134e-06 -5.9134996e-06 -3.6108574e-05 -598.33547 0 614590 -598.33547 -598.33547 -7.6587964e-08 -1.2486741e-07 -2.8013562e-08 -7.6882921e-08 -598.33547 0 Loop time of 1.54485 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.313986932 -598.335465131 -598.335465131 Force two-norm initial, final = 4.4463 2.72297e-10 Force max component initial, final = 4.29884 2.11629e-10 Final line search alpha, max atom move = 1 2.11629e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 72.18 Neigh | 0.22336 | 0.22336 | 0.22336 | 0.0 | 14.46 Comm | 0.060926 | 0.060926 | 0.060926 | 0.0 | 3.94 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1444 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 200 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614590 -597.94259 -597.94259 1147.0158 -27.484235 76.765553 3391.7662 -597.94259 0 614600 -597.97169 -597.97169 -509.60978 -342.49256 -667.96068 -518.37609 -597.97169 0 614700 -597.97868 -597.97868 4.0871748 -21.091394 26.072931 7.279988 -597.97868 0 614800 -597.97872 -597.97872 -0.35371697 -1.7501601 -1.081691 1.7707003 -597.97872 0 614900 -597.97873 -597.97873 0.32759858 0.35433421 0.33163623 0.29682531 -597.97873 0 615000 -597.97873 -597.97873 0.10569286 0.24740654 -0.038221927 0.10789397 -597.97873 0 615100 -597.97873 -597.97873 0.051706818 0.12902714 -0.0089792169 0.035072536 -597.97873 0 615200 -597.97873 -597.97873 0.25604867 0.71775741 0.13132098 -0.080932377 -597.97873 0 615300 -597.97873 -597.97873 0.038736825 0.053660449 -0.16315347 0.2257035 -597.97873 0 615314 -597.97873 -597.97873 0.048896996 0.037402987 0.05948024 0.049807761 -597.97873 0 Loop time of 1.30361 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.942593145 -597.978732158 -597.978732158 Force two-norm initial, final = 5.93425 0.000206583 Force max component initial, final = 5.74799 0.000100839 Final line search alpha, max atom move = 1 0.000100839 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96494 | 0.96494 | 0.96494 | 0.0 | 74.02 Neigh | 0.16204 | 0.16204 | 0.16204 | 0.0 | 12.43 Comm | 0.050788 | 0.050788 | 0.050788 | 0.0 | 3.90 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.1248 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615314 -597.55296 -597.55296 1266.2794 -95.89446 132.50208 3762.2307 -597.55296 0 615400 -597.5952 -597.5952 18.970985 36.06262 29.736359 -8.8860229 -597.5952 0 615500 -597.59605 -597.59605 22.527563 1.3739327 33.900837 32.307918 -597.59605 0 615600 -597.59606 -597.59606 -0.83757493 -1.1917344 -0.95039192 -0.37059847 -597.59606 0 615700 -597.59607 -597.59607 0.25852176 0.76343786 -0.262068 0.27419542 -597.59607 0 615800 -597.59607 -597.59607 -0.1987571 -0.54496253 0.5021313 -0.55344005 -597.59607 0 615900 -597.59607 -597.59607 0.028399076 -0.095623683 0.079585252 0.10123566 -597.59607 0 616000 -597.59607 -597.59607 -0.00035588371 5.6861636e-05 -0.00038571552 -0.00073879724 -597.59607 0 616100 -597.59607 -597.59607 -5.5782475e-07 1.8776437e-06 -2.8890929e-07 -3.2622087e-06 -597.59607 0 616110 -597.59607 -597.59607 1.0749949e-07 6.6351456e-07 5.6526484e-06 -5.9936645e-06 -597.59607 0 Loop time of 1.48763 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.552955239 -597.59606534 -597.59606534 Force two-norm initial, final = 6.5846 1.41821e-08 Force max component initial, final = 6.37856 1.01611e-08 Final line search alpha, max atom move = 1 1.01611e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 70.23 Neigh | 0.24998 | 0.24998 | 0.24998 | 0.0 | 16.80 Comm | 0.058434 | 0.058434 | 0.058434 | 0.0 | 3.93 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1334 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 230 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616110 -597.18116 -597.18116 1238.9593 -181.17059 153.49404 3744.5544 -597.18116 0 616200 -597.2222 -597.2222 -51.387967 -68.114909 -5.9630524 -80.085938 -597.2222 0 616300 -597.22321 -597.22321 -9.0438817 -8.7427459 -5.1864548 -13.202444 -597.22321 0 616400 -597.22322 -597.22322 -1.2666905 2.1291048 -3.3022719 -2.6269045 -597.22322 0 616500 -597.22322 -597.22322 -0.013539476 -0.38364296 -0.56303372 0.90605825 -597.22322 0 616600 -597.22322 -597.22322 -0.0038398365 -0.10964542 -0.064372363 0.16249827 -597.22322 0 616632 -597.22322 -597.22322 0.00066170512 0.0032750601 0.0019502494 -0.0032401941 -597.22322 0 Loop time of 1.09327 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.181164359 -597.223224194 -597.223224194 Force two-norm initial, final = 6.55911 1.86271e-05 Force max component initial, final = 6.35168 5.55865e-06 Final line search alpha, max atom move = 1 5.55865e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71195 | 0.71195 | 0.71195 | 0.0 | 65.12 Neigh | 0.24368 | 0.24368 | 0.24368 | 0.0 | 22.29 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 4.08 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.05 Other | | 0.09232 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 212 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616632 -597.08084 -597.08084 433.057 100.81939 -117.33241 1315.684 -597.08084 0 616700 -597.08632 -597.08632 24.630371 85.622965 -107.41482 95.682966 -597.08632 0 616800 -597.08641 -597.08641 1.3808042 0.36824309 2.2688524 1.5053172 -597.08641 0 616900 -597.08641 -597.08641 0.21835681 2.1536478 1.7271707 -3.225748 -597.08641 0 617000 -597.08641 -597.08641 0.10470745 0.15038294 0.16026822 0.0034712007 -597.08641 0 617100 -597.08641 -597.08641 -0.0170522 -0.010917353 0.034195197 -0.074434444 -597.08641 0 617200 -597.08641 -597.08641 -0.00014735361 -0.00019567966 -0.00012933906 -0.0001170421 -597.08641 0 617286 -597.08641 -597.08641 2.4337614e-07 3.6950493e-05 1.0095381e-05 -4.6315746e-05 -597.08641 0 Loop time of 1.19559 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.080843 -597.08640997 -597.08640997 Force two-norm initial, final = 2.31462 1.11112e-07 Force max component initial, final = 2.23282 7.86005e-08 Final line search alpha, max atom move = 1 7.86005e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8731 | 0.8731 | 0.8731 | 0.0 | 73.03 Neigh | 0.16534 | 0.16534 | 0.16534 | 0.0 | 13.83 Comm | 0.04554 | 0.04554 | 0.04554 | 0.0 | 3.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1107 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617286 -596.70537 -596.70537 1171.3832 -192.98231 122.80911 3584.3228 -596.70537 0 617300 -596.73584 -596.73584 124.68502 310.86018 -556.26851 619.4634 -596.73584 0 617400 -596.7427 -596.7427 34.939241 167.28307 48.19361 -110.65896 -596.7427 0 617500 -596.74298 -596.74298 -3.3004603 -2.5317346 1.4370821 -8.8067284 -596.74298 0 617600 -596.74299 -596.74299 -4.7582652 -11.143539 2.9690741 -6.1003308 -596.74299 0 617700 -596.74299 -596.74299 -0.02512429 0.037911632 0.38194158 -0.49522608 -596.74299 0 617800 -596.74299 -596.74299 -0.10864901 -0.22227728 -0.12308076 0.019411017 -596.74299 0 617900 -596.74299 -596.74299 -0.063418329 -0.089681597 -0.11817325 0.017599859 -596.74299 0 618000 -596.74299 -596.74299 -0.083326785 -0.083750943 -0.40794682 0.24171741 -596.74299 0 618100 -596.74299 -596.74299 -2.1175758e-05 -0.00011173448 3.7584048e-05 1.0623158e-05 -596.74299 0 618200 -596.74299 -596.74299 -1.8182025e-07 -1.0274162e-06 9.0716737e-07 -4.2521195e-07 -596.74299 0 618204 -596.74299 -596.74299 -5.6393147e-08 -6.1681463e-08 -2.6487216e-07 1.5737418e-07 -596.74299 0 Loop time of 1.70679 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.705370099 -596.742990232 -596.742990232 Force two-norm initial, final = 6.27349 6.83833e-10 Force max component initial, final = 6.08403 4.49792e-10 Final line search alpha, max atom move = 1 4.49792e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2584 | 1.2584 | 1.2584 | 0.0 | 73.73 Neigh | 0.21742 | 0.21742 | 0.21742 | 0.0 | 12.74 Comm | 0.065942 | 0.065942 | 0.065942 | 0.0 | 3.86 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.06 Other | | 0.1636 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 198 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618204 -596.41675 -596.41675 998.62458 -225.45567 104.03967 3117.2897 -596.41675 0 618300 -596.44534 -596.44534 -2.8286509 5.3664713 8.3416564 -22.19408 -596.44534 0 618400 -596.44555 -596.44555 3.8430144 4.1122019 5.8778994 1.5389419 -596.44555 0 618500 -596.44556 -596.44556 -1.1757996 -1.3958336 -6.0621649 3.9305998 -596.44556 0 618600 -596.44556 -596.44556 -0.56522624 0.37534032 -0.60787235 -1.4631467 -596.44556 0 618700 -596.44556 -596.44556 0.075093724 0.047803641 0.075908223 0.10156931 -596.44556 0 618800 -596.44556 -596.44556 0.0071761246 0.034679414 -0.010598775 -0.0025522647 -596.44556 0 618900 -596.44556 -596.44556 0.00043819997 9.664237e-05 0.00057654707 0.00064141047 -596.44556 0 619000 -596.44556 -596.44556 9.6735714e-08 6.9700589e-08 -1.6672831e-09 2.2217384e-07 -596.44556 0 619011 -596.44556 -596.44556 -4.5597482e-08 -4.5764557e-08 -2.4357055e-08 -6.6670833e-08 -596.44556 0 Loop time of 1.48175 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.416751393 -596.445557884 -596.445557884 Force two-norm initial, final = 5.46339 1.60815e-10 Force max component initial, final = 5.2939 1.13221e-10 Final line search alpha, max atom move = 1 1.13221e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.056 | 1.056 | 1.056 | 0.0 | 71.26 Neigh | 0.23173 | 0.23173 | 0.23173 | 0.0 | 15.64 Comm | 0.058728 | 0.058728 | 0.058728 | 0.0 | 3.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.1343 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 206 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619011 -596.17549 -596.17549 832.94475 -222.42568 93.873169 2627.3868 -596.17549 0 619100 -596.19607 -596.19607 -6.1062281 -33.41908 22.756973 -7.6565777 -596.19607 0 619200 -596.19621 -596.19621 3.3602844 5.1403637 3.3459848 1.5945046 -596.19621 0 619300 -596.19621 -596.19621 2.0410625 3.9393543 2.0433096 0.14052369 -596.19621 0 619400 -596.19621 -596.19621 -0.10529235 -0.0042136402 -0.5059476 0.19428418 -596.19621 0 619500 -596.19621 -596.19621 -0.0011450731 0.026940429 -0.020671395 -0.0097042533 -596.19621 0 619600 -596.19621 -596.19621 0.00022462248 -0.00097284418 -0.0011390074 0.002785719 -596.19621 0 619700 -596.19621 -596.19621 1.4201462e-06 1.6170002e-06 1.6341648e-06 1.0092737e-06 -596.19621 0 619786 -596.19621 -596.19621 8.746966e-08 8.7852178e-08 7.7551447e-08 9.7005355e-08 -596.19621 0 Loop time of 1.31278 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.175491048 -596.196213809 -596.196213809 Force two-norm initial, final = 4.60933 3.26297e-10 Force max component initial, final = 4.46386 1.64808e-10 Final line search alpha, max atom move = 1 1.64808e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98393 | 0.98393 | 0.98393 | 0.0 | 74.95 Neigh | 0.15513 | 0.15513 | 0.15513 | 0.0 | 11.82 Comm | 0.050294 | 0.050294 | 0.050294 | 0.0 | 3.83 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.1224 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619786 -595.98117 -595.98117 671.5957 -197.18462 83.409134 2128.5626 -595.98117 0 619800 -595.99228 -595.99228 146.71431 230.78622 -144.0407 353.39742 -595.99228 0 619900 -595.99483 -595.99483 -36.254959 -36.2136 -33.233159 -39.318118 -595.99483 0 620000 -595.99492 -595.99492 -10.981067 -18.253314 -3.1917899 -11.498097 -595.99492 0 620100 -595.99492 -595.99492 2.2955434 3.103973 1.8246961 1.9579612 -595.99492 0 620200 -595.99492 -595.99492 -0.23336105 0.40433924 -0.59732161 -0.50710078 -595.99492 0 620300 -595.99492 -595.99492 -0.18645921 -0.58674572 -0.098996667 0.12636476 -595.99492 0 620400 -595.99492 -595.99492 0.047131963 0.2197168 0.17104782 -0.24936873 -595.99492 0 620500 -595.99492 -595.99492 -0.61648429 -0.89951658 -0.30047396 -0.64946232 -595.99492 0 620600 -595.99492 -595.99492 0.022047189 0.055209807 -0.028643231 0.039574991 -595.99492 0 620700 -595.99492 -595.99492 -0.00099251302 0.0075835869 -0.0024979854 -0.0080631405 -595.99492 0 620800 -595.99492 -595.99492 0.0011776223 0.01795012 -0.015707144 0.0012898904 -595.99492 0 620900 -595.99492 -595.99492 6.3295855e-06 8.413658e-05 -8.8270379e-05 2.3122556e-05 -595.99492 0 620982 -595.99492 -595.99492 8.8858469e-07 2.3841475e-07 1.7673834e-06 6.5995588e-07 -595.99492 0 Loop time of 2.06596 on 1 procs for 1196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.981173556 -595.994921256 -595.994921256 Force two-norm initial, final = 3.73689 3.37094e-09 Force max component initial, final = 3.61774 3.0047e-09 Final line search alpha, max atom move = 1 3.0047e-09 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5889 | 1.5889 | 1.5889 | 0.0 | 76.91 Neigh | 0.19307 | 0.19307 | 0.19307 | 0.0 | 9.35 Comm | 0.078782 | 0.078782 | 0.078782 | 0.0 | 3.81 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.07 Other | | 0.2035 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620982 -595.83222 -595.83222 514.2243 -157.00757 59.592465 1640.088 -595.83222 0 621000 -595.83922 -595.83922 -39.739048 -38.816388 -50.493275 -29.907482 -595.83922 0 621100 -595.84036 -595.84036 -5.7501956 -4.3597832 -23.357208 10.466404 -595.84036 0 621200 -595.84044 -595.84044 0.78698767 0.86013748 0.69354934 0.80727619 -595.84044 0 621300 -595.84044 -595.84044 -0.41865886 -1.6198155 0.11644171 0.24739721 -595.84044 0 621400 -595.84044 -595.84044 -0.021879407 -0.14823911 0.13636078 -0.053759889 -595.84044 0 621500 -595.84044 -595.84044 0.0015671062 0.011131737 -0.005878646 -0.00055177284 -595.84044 0 621557 -595.84044 -595.84044 -0.0081866308 -0.0021851182 -0.012621705 -0.0097530695 -595.84044 0 Loop time of 1.05036 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.832215457 -595.840436239 -595.840436239 Force two-norm initial, final = 2.87902 3.36363e-05 Force max component initial, final = 2.78838 2.14634e-05 Final line search alpha, max atom move = 1 2.14634e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75489 | 0.75489 | 0.75489 | 0.0 | 71.87 Neigh | 0.15649 | 0.15649 | 0.15649 | 0.0 | 14.90 Comm | 0.04169 | 0.04169 | 0.04169 | 0.0 | 3.97 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.0965 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621557 -595.72734 -595.72734 356.51172 -124.64926 39.228864 1154.9556 -595.72734 0 621600 -595.73124 -595.73124 -41.398144 -26.778521 97.018621 -194.43453 -595.73124 0 621700 -595.73148 -595.73148 2.2379663 2.0985232 4.3410522 0.27432345 -595.73148 0 621800 -595.73148 -595.73148 0.23376933 0.42672571 -0.077628428 0.35221071 -595.73148 0 621900 -595.73148 -595.73148 -2.2864744 -0.27966448 -2.7466997 -3.8330589 -595.73148 0 622000 -595.73148 -595.73148 -0.055462487 -0.012414059 -0.076199734 -0.077773669 -595.73148 0 622040 -595.73148 -595.73148 -0.0027786274 0.012668511 -0.0090472569 -0.011957137 -595.73148 0 Loop time of 0.930359 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.727341632 -595.731479737 -595.731479737 Force two-norm initial, final = 2.02931 5.83627e-05 Force max component initial, final = 1.96407 2.15477e-05 Final line search alpha, max atom move = 1 2.15477e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64214 | 0.64214 | 0.64214 | 0.0 | 69.02 Neigh | 0.16783 | 0.16783 | 0.16783 | 0.0 | 18.04 Comm | 0.037517 | 0.037517 | 0.037517 | 0.0 | 4.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.08221 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622040 -595.66526 -595.66526 213.25805 -67.762349 25.17477 682.36171 -595.66526 0 622100 -595.66667 -595.66667 -3.2236674 -19.008703 -1.2323976 10.570098 -595.66667 0 622200 -595.66673 -595.66673 0.27090152 0.12953627 0.38317311 0.29999519 -595.66673 0 622300 -595.66673 -595.66673 0.3119142 0.14783429 0.4172622 0.37064611 -595.66673 0 622400 -595.66673 -595.66673 -0.26591759 -0.4033062 -0.055188316 -0.33925825 -595.66673 0 622500 -595.66673 -595.66673 0.036297435 0.020177526 0.050122484 0.038592295 -595.66673 0 622600 -595.66673 -595.66673 -0.00045250491 -0.001819535 0.00012109565 0.00034092459 -595.66673 0 622700 -595.66673 -595.66673 0.00018693123 0.0016504303 -0.00076103083 -0.00032860578 -595.66673 0 622800 -595.66673 -595.66673 6.4065519e-07 1.091693e-06 6.4004484e-07 1.9022772e-07 -595.66673 0 622900 -595.66673 -595.66673 -9.7326989e-09 -7.2099149e-09 -2.1213391e-08 -7.7479053e-10 -595.66673 0 622928 -595.66673 -595.66673 -1.5848811e-08 -6.0997668e-10 1.1110751e-08 -5.8047208e-08 -595.66673 0 Loop time of 1.47931 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.665264028 -595.666732496 -595.666732496 Force two-norm initial, final = 1.19799 1.00921e-10 Force max component initial, final = 1.1606 9.87303e-11 Final line search alpha, max atom move = 1 9.87303e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 79.73 Neigh | 0.09556 | 0.09556 | 0.09556 | 0.0 | 6.46 Comm | 0.053849 | 0.053849 | 0.053849 | 0.0 | 3.64 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.07 Other | | 0.1492 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622928 -595.64552 -595.64552 69.1528 -20.302334 9.5739111 218.18682 -595.64552 0 623000 -595.64568 -595.64568 0.35419854 -1.774691 1.9969562 0.84033038 -595.64568 0 623100 -595.64568 -595.64568 0.4430695 -0.011871525 1.3659519 -0.024871886 -595.64568 0 623200 -595.64568 -595.64568 -0.38094297 -0.66730445 -0.026084834 -0.44943964 -595.64568 0 623300 -595.64568 -595.64568 0.012388032 0.018295962 0.012508978 0.0063591558 -595.64568 0 623400 -595.64568 -595.64568 -1.972103e-06 0.00020105903 0.00015742924 -0.00036440457 -595.64568 0 623417 -595.64568 -595.64568 -0.00045861778 0.002367791 -0.0026141438 -0.0011295005 -595.64568 0 Loop time of 0.831064 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.645521985 -595.645678415 -595.645678415 Force two-norm initial, final = 0.383367 6.31038e-06 Force max component initial, final = 0.371145 4.44691e-06 Final line search alpha, max atom move = 1 4.44691e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6496 | 0.6496 | 0.6496 | 0.0 | 78.17 Neigh | 0.067675 | 0.067675 | 0.067675 | 0.0 | 8.14 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 3.69 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.07 Other | | 0.08247 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623417 -595.66768 -595.66768 -67.630993 27.37336 -8.4009838 -221.86535 -595.66768 0 623500 -595.66783 -595.66783 -13.550254 -4.3220746 -17.258633 -19.070054 -595.66783 0 623600 -595.66784 -595.66784 -0.12899898 -0.159066 0.94106696 -1.1689979 -595.66784 0 623700 -595.66784 -595.66784 -0.15965563 0.021923784 -0.16439662 -0.33649406 -595.66784 0 623800 -595.66784 -595.66784 -0.066821694 -0.051471484 -0.032757596 -0.116236 -595.66784 0 623900 -595.66784 -595.66784 7.1056083e-06 3.2240369e-05 -4.7678808e-05 3.6755264e-05 -595.66784 0 624000 -595.66784 -595.66784 2.3714115e-07 -2.143954e-07 1.4616967e-06 -5.3587785e-07 -595.66784 0 624012 -595.66784 -595.66784 1.2195521e-07 3.5767142e-07 5.6411311e-07 -5.5591891e-07 -595.66784 0 Loop time of 1.03424 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.667678653 -595.667840821 -595.667840821 Force two-norm initial, final = 0.390692 1.70592e-09 Force max component initial, final = 0.377415 9.59583e-10 Final line search alpha, max atom move = 1 9.59583e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80938 | 0.80938 | 0.80938 | 0.0 | 78.26 Neigh | 0.082174 | 0.082174 | 0.082174 | 0.0 | 7.95 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 3.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.1033 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624012 -595.73192 -595.73192 -201.10634 71.294744 -17.976141 -656.63761 -595.73192 0 624100 -595.73334 -595.73334 -1.2783996 -8.5147343 -2.8753238 7.5548592 -595.73334 0 624200 -595.73336 -595.73336 -0.29088759 0.18244959 -0.74496324 -0.31014912 -595.73336 0 624300 -595.73336 -595.73336 -0.03612544 -0.5259551 0.51342319 -0.09584441 -595.73336 0 624400 -595.73336 -595.73336 -0.016918479 -0.018563022 -0.019293704 -0.012898712 -595.73336 0 624500 -595.73336 -595.73336 -2.7518865e-05 1.5965583e-06 2.1675271e-05 -0.00010582842 -595.73336 0 624600 -595.73336 -595.73336 -8.0285425e-08 2.4131459e-06 -2.7255777e-06 7.1575541e-08 -595.73336 0 624619 -595.73336 -595.73336 -1.6252341e-08 2.0121866e-07 -2.7612824e-07 2.6152559e-08 -595.73336 0 Loop time of 1.09111 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.731922971 -595.733359503 -595.733359503 Force two-norm initial, final = 1.15372 2.31842e-09 Force max component initial, final = 1.11697 5.6393e-10 Final line search alpha, max atom move = 1 5.6393e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79041 | 0.79041 | 0.79041 | 0.0 | 72.44 Neigh | 0.15662 | 0.15662 | 0.15662 | 0.0 | 14.35 Comm | 0.042941 | 0.042941 | 0.042941 | 0.0 | 3.94 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Other | | 0.1003 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624619 -595.83912 -595.83912 -335.25166 114.87233 -36.168676 -1084.4586 -595.83912 0 624700 -595.84304 -595.84304 -17.440205 7.4892355 -34.771651 -25.038199 -595.84304 0 624800 -595.8431 -595.8431 3.7242061 1.6803023 6.9213466 2.5709693 -595.8431 0 624900 -595.8431 -595.8431 -0.55983732 0.30738934 1.3920927 -3.378994 -595.8431 0 625000 -595.8431 -595.8431 0.63866132 0.5484383 1.0480152 0.31953046 -595.8431 0 625100 -595.8431 -595.8431 -0.0086184621 -0.055322793 0.056065781 -0.026598374 -595.8431 0 625200 -595.8431 -595.8431 -0.011059643 -0.018994823 -0.010687312 -0.003496794 -595.8431 0 625300 -595.8431 -595.8431 0.00062612769 1.5033255e-05 0.00038110559 0.0014822442 -595.8431 0 625400 -595.8431 -595.8431 -9.3209439e-06 -1.8490633e-05 -6.8407572e-07 -8.7881224e-06 -595.8431 0 625427 -595.8431 -595.8431 -2.0520721e-08 3.8673613e-07 3.1742736e-07 -7.6572566e-07 -595.8431 0 Loop time of 1.36087 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.83912292 -595.843100608 -595.843100608 Force two-norm initial, final = 1.9049 1.65258e-09 Force max component initial, final = 1.84452 1.3024e-09 Final line search alpha, max atom move = 1 1.3024e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 76.40 Neigh | 0.13889 | 0.13889 | 0.13889 | 0.0 | 10.21 Comm | 0.051543 | 0.051543 | 0.051543 | 0.0 | 3.79 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.1296 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625427 -595.99034 -595.99034 -476.0748 128.04479 -55.345394 -1500.9238 -595.99034 0 625500 -595.99793 -595.99793 53.396009 13.651538 52.428511 94.107977 -595.99793 0 625600 -595.99811 -595.99811 1.669118 -3.4971123 4.5205309 3.9839354 -595.99811 0 625700 -595.99811 -595.99811 0.3630951 1.4387686 -1.2263038 0.8768205 -595.99811 0 625800 -595.99812 -595.99812 1.1758456 2.400021 0.3949854 0.73253044 -595.99812 0 625900 -595.99812 -595.99812 0.22365353 0.35704173 0.032273263 0.28164558 -595.99812 0 626000 -595.99812 -595.99812 0.0069403149 0.0072033119 0.0065467284 0.0070709045 -595.99812 0 626100 -595.99812 -595.99812 0.0029196785 0.0037268172 0.0025008412 0.002531377 -595.99812 0 626166 -595.99812 -595.99812 -3.9621606e-05 0.00068857179 0.00077318107 -0.0015806177 -595.99812 0 Loop time of 1.23621 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.990335894 -595.998115365 -595.998115365 Force two-norm initial, final = 2.63203 3.21907e-06 Force max component initial, final = 2.55242 2.68794e-06 Final line search alpha, max atom move = 1 2.68794e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91897 | 0.91897 | 0.91897 | 0.0 | 74.34 Neigh | 0.15656 | 0.15656 | 0.15656 | 0.0 | 12.66 Comm | 0.047732 | 0.047732 | 0.047732 | 0.0 | 3.86 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.112 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626166 -596.1871 -596.1871 -606.70747 158.65916 -75.04671 -1903.7348 -596.1871 0 626200 -596.19872 -596.19872 -23.513866 -12.552589 -45.522958 -12.466052 -596.19872 0 626300 -596.19985 -596.19985 -8.1575741 -5.41429 -8.7856412 -10.272791 -596.19985 0 626400 -596.19988 -596.19988 -4.3380496 -14.225669 -3.1115905 4.323111 -596.19988 0 626500 -596.19988 -596.19988 -0.3266058 -0.47133576 -0.48097217 -0.027509476 -596.19988 0 626600 -596.19988 -596.19988 -0.26969265 -0.30330105 0.15552159 -0.66129849 -596.19988 0 626700 -596.19988 -596.19988 -1.3795296 -2.2041509 -1.6900843 -0.24435375 -596.19988 0 626800 -596.19988 -596.19988 -0.052817958 -0.032269093 -0.090278226 -0.035906554 -596.19988 0 626850 -596.19988 -596.19988 -0.057622078 -0.0052274179 -0.098444285 -0.069194531 -596.19988 0 Loop time of 1.18432 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.187097235 -596.199884695 -596.199884695 Force two-norm initial, final = 3.33844 0.000211344 Force max component initial, final = 3.23663 0.000167323 Final line search alpha, max atom move = 1 0.000167323 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85456 | 0.85456 | 0.85456 | 0.0 | 72.16 Neigh | 0.17767 | 0.17767 | 0.17767 | 0.0 | 15.00 Comm | 0.046363 | 0.046363 | 0.046363 | 0.0 | 3.91 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1048 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626850 -596.43059 -596.43059 -731.46836 175.21087 -81.328534 -2288.2874 -596.43059 0 626900 -596.44876 -596.44876 27.496402 -234.982 359.64475 -42.17355 -596.44876 0 627000 -596.44947 -596.44947 0.10690297 2.0117412 1.2365507 -2.927583 -596.44947 0 627100 -596.44948 -596.44948 1.0493264 0.21126157 0.13115792 2.8055596 -596.44948 0 627200 -596.44948 -596.44948 -0.4295707 0.36085324 -0.6854068 -0.96415855 -596.44948 0 627300 -596.44948 -596.44948 0.44283975 0.15877714 0.56285942 0.60688269 -596.44948 0 627400 -596.44948 -596.44948 0.022425076 -0.029572135 0.057503367 0.039343997 -596.44948 0 627500 -596.44948 -596.44948 0.0028928995 -0.0049266805 0.0040835336 0.0095218454 -596.44948 0 627600 -596.44948 -596.44948 5.883516e-06 9.9974836e-06 -0.00010221079 0.00010986386 -596.44948 0 627685 -596.44948 -596.44948 -1.2321348e-07 8.624811e-07 -1.0910821e-06 -1.4103944e-07 -596.44948 0 Loop time of 1.39849 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.430591245 -596.449479602 -596.449479602 Force two-norm initial, final = 4.01061 2.42466e-09 Force max component initial, final = 3.8892 1.85379e-09 Final line search alpha, max atom move = 1 1.85379e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 73.47 Neigh | 0.19035 | 0.19035 | 0.19035 | 0.0 | 13.61 Comm | 0.054794 | 0.054794 | 0.054794 | 0.0 | 3.92 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.1248 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627685 -596.72137 -596.72137 -864.40768 170.54365 -111.91603 -2651.8507 -596.72137 0 627700 -596.74306 -596.74306 -239.85118 -883.54168 306.10933 -142.1212 -596.74306 0 627800 -596.74706 -596.74706 -38.563276 -113.05829 0.0072930406 -2.6388326 -596.74706 0 627900 -596.74731 -596.74731 3.1428534 6.3940271 8.8427157 -5.8081825 -596.74731 0 628000 -596.74731 -596.74731 1.251168 5.3189732 2.9502496 -4.5157189 -596.74731 0 628100 -596.74732 -596.74732 -0.14564957 -0.080210549 -0.1210311 -0.23570705 -596.74732 0 628200 -596.74732 -596.74732 0.10287219 0.23848799 -0.044215169 0.11434375 -596.74732 0 628300 -596.74732 -596.74732 0.026793498 0.0087182447 0.05598615 0.015676098 -596.74732 0 628400 -596.74732 -596.74732 0.00037738893 0.0025561294 0.0031448861 -0.0045688487 -596.74732 0 628500 -596.74732 -596.74732 -6.4883738e-06 -6.3821563e-06 -7.1645762e-06 -5.918389e-06 -596.74732 0 628600 -596.74732 -596.74732 -2.4423261e-08 9.4654246e-09 -2.1677054e-08 -6.1058155e-08 -596.74732 0 628601 -596.74732 -596.74732 7.991062e-08 3.2357723e-07 -2.2485898e-07 1.4101361e-07 -596.74732 0 Loop time of 1.68655 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.721369072 -596.747316213 -596.747316213 Force two-norm initial, final = 4.64524 7.14148e-10 Force max component initial, final = 4.50542 5.49471e-10 Final line search alpha, max atom move = 1 5.49471e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 71.18 Neigh | 0.268 | 0.268 | 0.268 | 0.0 | 15.89 Comm | 0.066254 | 0.066254 | 0.066254 | 0.0 | 3.93 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.06 Other | | 0.1505 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 242 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628601 -597.05763 -597.05763 -967.7556 166.68186 -102.31103 -2967.6376 -597.05763 0 628700 -597.09042 -597.09042 -5.1513795 -12.065575 -5.6525872 2.2640232 -597.09042 0 628800 -597.09071 -597.09071 3.6109855 7.1958905 -2.2876549 5.9247208 -597.09071 0 628900 -597.09071 -597.09071 -0.50572932 0.035618108 -0.94932595 -0.60348012 -597.09071 0 629000 -597.09072 -597.09072 0.91678109 0.59077772 1.2405336 0.91903199 -597.09072 0 629100 -597.09072 -597.09072 -0.17786435 -0.71772718 -0.049332985 0.23346711 -597.09072 0 629200 -597.09072 -597.09072 0.12455529 0.16988867 0.16444488 0.039332315 -597.09072 0 629300 -597.09072 -597.09072 -0.12393116 -0.076204219 -0.52735799 0.23176875 -597.09072 0 629366 -597.09072 -597.09072 0.19959944 0.2459646 0.35218609 0.00064762888 -597.09072 0 Loop time of 1.2811 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.057633624 -597.090716481 -597.090716481 Force two-norm initial, final = 5.19447 0.000736203 Force max component initial, final = 5.0397 0.00059783 Final line search alpha, max atom move = 1 0.00059783 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94138 | 0.94138 | 0.94138 | 0.0 | 73.48 Neigh | 0.17689 | 0.17689 | 0.17689 | 0.0 | 13.81 Comm | 0.049182 | 0.049182 | 0.049182 | 0.0 | 3.84 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1127 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629366 -597.43237 -597.43237 -1045.7718 124.6129 -91.803358 -3170.125 -597.43237 0 629400 -597.46828 -597.46828 -59.342097 -127.64477 -33.642447 -16.739073 -597.46828 0 629500 -597.4708 -597.4708 -105.42568 -51.312129 -97.98607 -166.97883 -597.4708 0 629600 -597.47109 -597.47109 5.2272385 6.8791826 -7.4125089 16.215042 -597.47109 0 629700 -597.4711 -597.4711 0.18698088 0.033785787 -0.016957842 0.54411469 -597.4711 0 629800 -597.4711 -597.4711 -0.91015539 -1.8483578 -0.4246825 -0.45742587 -597.4711 0 629900 -597.4711 -597.4711 0.18074572 0.032358806 0.42657712 0.083301234 -597.4711 0 630000 -597.4711 -597.4711 0.061033612 0.22252052 0.13993037 -0.17935006 -597.4711 0 630100 -597.4711 -597.4711 0.14600166 0.26262825 0.028851703 0.14652501 -597.4711 0 630151 -597.4711 -597.4711 -0.041725472 -0.085499344 0.050459659 -0.090136729 -597.4711 0 Loop time of 1.35009 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.432373432 -597.471101175 -597.471101175 Force two-norm initial, final = 5.54662 0.000229115 Force max component initial, final = 5.38094 0.000153004 Final line search alpha, max atom move = 1 0.000153004 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94264 | 0.94264 | 0.94264 | 0.0 | 69.82 Neigh | 0.2405 | 0.2405 | 0.2405 | 0.0 | 17.81 Comm | 0.053876 | 0.053876 | 0.053876 | 0.0 | 3.99 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.1121 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 238 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630151 -597.8291 -597.8291 -1083.0036 61.764208 -71.7997 -3238.9752 -597.8291 0 630200 -597.86815 -597.86815 96.827393 93.261156 153.63425 43.586779 -597.86815 0 630300 -597.87026 -597.87026 2.400406 -10.630328 0.10329396 17.728252 -597.87026 0 630400 -597.8703 -597.8703 12.456602 15.711713 -0.85180108 22.509895 -597.8703 0 630500 -597.87031 -597.87031 0.63172283 11.523066 -8.1074823 -1.520415 -597.87031 0 630600 -597.87031 -597.87031 -0.65073894 -0.54181286 1.0914627 -2.5018666 -597.87031 0 630700 -597.87031 -597.87031 -0.060507563 -0.083787819 -0.32050407 0.2227692 -597.87031 0 630800 -597.87031 -597.87031 0.0058383803 0.12446115 0.037698305 -0.14464432 -597.87031 0 630900 -597.87031 -597.87031 0.0012087881 -0.00018794294 -0.00014679682 0.003961104 -597.87031 0 631000 -597.87031 -597.87031 0.00014989727 -0.0010617498 0.00084917487 0.0006622667 -597.87031 0 631100 -597.87031 -597.87031 0.00018065957 0.00025877702 0.00026072375 2.2477947e-05 -597.87031 0 631200 -597.87031 -597.87031 -4.6515686e-08 2.8548503e-08 -6.0611387e-07 4.3801831e-07 -597.87031 0 631300 -597.87031 -597.87031 6.4541964e-08 5.8721828e-08 1.0117689e-07 3.3727174e-08 -597.87031 0 631302 -597.87031 -597.87031 1.15136e-08 2.2489121e-09 -5.1736932e-08 8.4028819e-08 -597.87031 0 Loop time of 1.90192 on 1 procs for 1151 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.829098376 -597.870314281 -597.870314281 Force two-norm initial, final = 5.6647 1.86279e-10 Force max component initial, final = 5.49499 1.42566e-10 Final line search alpha, max atom move = 1 1.42566e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3774 | 1.3774 | 1.3774 | 0.0 | 72.42 Neigh | 0.28377 | 0.28377 | 0.28377 | 0.0 | 14.92 Comm | 0.075232 | 0.075232 | 0.075232 | 0.0 | 3.96 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.06 Other | | 0.1641 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 286 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631302 -598.21935 -598.21935 -1046.6547 -26.097444 -29.494274 -3084.3723 -598.21935 0 631400 -598.25676 -598.25676 -39.89023 -34.547787 10.939594 -96.062496 -598.25676 0 631500 -598.25703 -598.25703 -6.6716142 -8.2109312 -10.463282 -1.3406293 -598.25703 0 631600 -598.25706 -598.25706 -2.3583249 -4.0471093 -1.3933836 -1.6344818 -598.25706 0 631700 -598.25706 -598.25706 -0.14787046 -1.0412679 -0.00056204529 0.59821857 -598.25706 0 631800 -598.25706 -598.25706 -0.022262804 -0.00060675125 0.062351717 -0.12853338 -598.25706 0 631900 -598.25706 -598.25706 -0.00014980706 0.00037834791 -0.0010254905 0.00019772143 -598.25706 0 632000 -598.25706 -598.25706 0.00079704167 -0.00040975305 0.0021352568 0.0006656212 -598.25706 0 632100 -598.25706 -598.25706 -1.6985252e-07 -6.1943004e-07 2.2911319e-07 -1.1924071e-07 -598.25706 0 632183 -598.25706 -598.25706 1.0752794e-08 1.9807711e-08 6.3896861e-09 6.0609833e-09 -598.25706 0 Loop time of 1.42171 on 1 procs for 881 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.219353141 -598.257059021 -598.257059021 Force two-norm initial, final = 5.39364 7.13241e-11 Force max component initial, final = 5.23002 3.35669e-11 Final line search alpha, max atom move = 1 3.35669e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 73.37 Neigh | 0.1993 | 0.1993 | 0.1993 | 0.0 | 14.02 Comm | 0.05613 | 0.05613 | 0.05613 | 0.0 | 3.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.122 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 211 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632183 -598.55797 -598.55797 -894.33808 -142.21396 59.310669 -2600.1109 -598.55797 0 632200 -598.58105 -598.58105 -408.80119 -847.94494 -399.60784 21.149213 -598.58105 0 632300 -598.58449 -598.58449 19.830423 -42.672293 122.07506 -19.911502 -598.58449 0 632400 -598.58467 -598.58467 0.15241096 -0.9737577 -0.70671718 2.1377078 -598.58467 0 632500 -598.58468 -598.58468 -1.518047 -0.87765188 -2.7140145 -0.96247471 -598.58468 0 632600 -598.58468 -598.58468 0.17703209 1.7454981 -1.161056 -0.053345817 -598.58468 0 632700 -598.58468 -598.58468 -0.077253804 -0.30368794 0.20023333 -0.1283068 -598.58468 0 632800 -598.58468 -598.58468 0.052030358 0.37793336 0.1161929 -0.33803519 -598.58468 0 632900 -598.58468 -598.58468 0.67275327 0.41593202 0.67687282 0.92545497 -598.58468 0 633000 -598.58468 -598.58468 -0.084685164 -0.047659661 -0.037556066 -0.16883976 -598.58468 0 633100 -598.58468 -598.58468 -0.0033829502 -0.012790574 -0.014944435 0.017586159 -598.58468 0 633200 -598.58468 -598.58468 0.024373709 0.016086545 0.014326493 0.04270809 -598.58468 0 633300 -598.58468 -598.58468 0.0011951044 0.029139743 -0.0087697066 -0.016784723 -598.58468 0 633400 -598.58468 -598.58468 0.0001062155 2.6965862e-06 9.7032108e-05 0.0002189178 -598.58468 0 633500 -598.58468 -598.58468 -3.2766656e-07 -4.5767332e-07 -9.3153347e-07 4.062071e-07 -598.58468 0 633600 -598.58468 -598.58468 9.6280179e-10 -3.4294008e-09 -8.3647359e-09 1.4682542e-08 -598.58468 0 633614 -598.58468 -598.58468 -1.2662509e-08 -1.1060227e-08 -2.0664329e-09 -2.4860867e-08 -598.58468 0 Loop time of 2.11338 on 1 procs for 1431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.55796643 -598.584680312 -598.584680312 Force two-norm initial, final = 4.55471 5.77191e-11 Force max component initial, final = 4.40679 4.21387e-11 Final line search alpha, max atom move = 1 4.21387e-11 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6565 | 1.6565 | 1.6565 | 0.0 | 78.38 Neigh | 0.18547 | 0.18547 | 0.18547 | 0.0 | 8.78 Comm | 0.078959 | 0.078959 | 0.078959 | 0.0 | 3.74 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.07 Other | | 0.1908 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633614 -598.78784 -598.78784 -588.44107 -258.87746 183.3049 -1689.7506 -598.78784 0 633700 -598.79873 -598.79873 15.018617 -25.154472 78.220872 -8.0105507 -598.79873 0 633800 -598.7991 -598.7991 1.3706302 1.8659858 0.79235128 1.4535534 -598.7991 0 633900 -598.7991 -598.7991 -3.3214756 -4.277111 -6.3925146 0.70519879 -598.7991 0 634000 -598.7991 -598.7991 0.55791323 0.25271684 0.84767252 0.57335033 -598.7991 0 634100 -598.7991 -598.7991 -0.014300185 -0.02792123 -0.010523847 -0.004455478 -598.7991 0 634155 -598.7991 -598.7991 0.0086692903 0.020736277 0.0051181082 0.00015348523 -598.7991 0 Loop time of 0.87602 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.787843237 -598.799102819 -598.799102819 Force two-norm initial, final = 3.00688 3.63746e-05 Force max component initial, final = 2.86275 3.5122e-05 Final line search alpha, max atom move = 1 3.5122e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61011 | 0.61011 | 0.61011 | 0.0 | 69.65 Neigh | 0.16015 | 0.16015 | 0.16015 | 0.0 | 18.28 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 4.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.06 Other | | 0.06999 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634155 -598.86086 -598.86086 -188.19961 -372.71653 305.17809 -497.0604 -598.86086 0 634200 -598.86175 -598.86175 20.549761 -9.6129439 47.39248 23.869746 -598.86175 0 634300 -598.86183 -598.86183 -3.4881695 -3.6540891 -3.7301534 -3.080266 -598.86183 0 634400 -598.86184 -598.86184 0.34448225 -1.285359 -0.56180858 2.8806143 -598.86184 0 634500 -598.86184 -598.86184 -0.70788086 -0.35569008 -0.67128934 -1.0966631 -598.86184 0 634600 -598.86184 -598.86184 -0.021951833 -0.020179504 -0.12757633 0.081900334 -598.86184 0 634671 -598.86184 -598.86184 0.0020555812 0.0023914649 0.0012318526 0.0025434262 -598.86184 0 Loop time of 0.89222 on 1 procs for 516 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.860862916 -598.861838433 -598.861838433 Force two-norm initial, final = 1.19295 7.33861e-06 Force max component initial, final = 0.841909 4.30804e-06 Final line search alpha, max atom move = 1 4.30804e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62713 | 0.62713 | 0.62713 | 0.0 | 70.29 Neigh | 0.14647 | 0.14647 | 0.14647 | 0.0 | 16.42 Comm | 0.045942 | 0.045942 | 0.045942 | 0.0 | 5.15 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.07199 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634671 -598.77072 -598.77072 245.92947 -466.8877 433.59115 771.08497 -598.77072 0 634700 -598.77277 -598.77277 -11.229716 4.2670304 -18.00095 -19.955229 -598.77277 0 634800 -598.77298 -598.77298 0.60107943 -0.34001965 -0.17290166 2.3161596 -598.77298 0 634900 -598.77298 -598.77298 -0.24179223 1.6030588 -0.98085218 -1.3475833 -598.77298 0 635000 -598.77298 -598.77298 -0.0056061118 0.0074626198 -0.013247548 -0.011033407 -598.77298 0 635100 -598.77298 -598.77298 -0.070285444 0.09900656 -0.22136884 -0.088494053 -598.77298 0 635200 -598.77298 -598.77298 -0.30339322 -0.47118933 -0.32684588 -0.11214445 -598.77298 0 635273 -598.77298 -598.77298 0.018028144 -0.020286073 0.035167404 0.0392031 -598.77298 0 Loop time of 1.14477 on 1 procs for 602 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.770718446 -598.77298315 -598.77298315 Force two-norm initial, final = 1.72866 0.000129355 Force max component initial, final = 1.30595 6.63938e-05 Final line search alpha, max atom move = 1 6.63938e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85903 | 0.85903 | 0.85903 | 0.0 | 75.04 Neigh | 0.1155 | 0.1155 | 0.1155 | 0.0 | 10.09 Comm | 0.038104 | 0.038104 | 0.038104 | 0.0 | 3.33 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.06 Other | | 0.1313 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635273 -598.5582 -598.5582 603.64425 -502.61806 515.22667 1798.3242 -598.5582 0 635300 -598.56846 -598.56846 39.831529 100.00172 -124.33084 143.82371 -598.56846 0 635400 -598.56947 -598.56947 -145.60916 -145.99781 -194.93269 -95.896992 -598.56947 0 635500 -598.56952 -598.56952 2.8093849 4.7714389 2.3425713 1.3141446 -598.56952 0 635600 -598.56952 -598.56952 0.79593012 0.48180156 0.93099428 0.97499451 -598.56952 0 635700 -598.56952 -598.56952 -0.39725965 -0.60511698 -0.19587952 -0.39078244 -598.56952 0 635800 -598.56952 -598.56952 -0.66677305 -0.15864926 -1.4371329 -0.40453698 -598.56952 0 635900 -598.56952 -598.56952 -0.087271778 0.014293101 -0.13349246 -0.14261598 -598.56952 0 635902 -598.56952 -598.56952 0.01616264 -0.11074558 0.024243541 0.13498996 -598.56952 0 Loop time of 2.06149 on 1 procs for 629 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.558198871 -598.569522279 -598.569522279 Force two-norm initial, final = 3.37684 0.000342917 Force max component initial, final = 3.04602 0.000228632 Final line search alpha, max atom move = 1 0.000228632 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 71.17 Neigh | 0.37873 | 0.37873 | 0.37873 | 0.0 | 18.37 Comm | 0.06951 | 0.06951 | 0.06951 | 0.0 | 3.37 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.1451 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 171 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635902 -598.28461 -598.28461 838.22046 -475.44932 536.11601 2453.9947 -598.28461 0 636000 -598.30385 -598.30385 47.616428 27.320457 -10.698046 126.22687 -598.30385 0 636100 -598.3042 -598.3042 12.092776 23.703417 13.852177 -1.2772678 -598.3042 0 636200 -598.30422 -598.30422 -0.78306633 0.004404288 -2.6451261 0.29152281 -598.30422 0 636300 -598.30423 -598.30423 0.23413197 -0.15717242 0.097305338 0.762263 -598.30423 0 636400 -598.30423 -598.30423 -0.011968113 -0.037352592 -0.01618246 0.017630712 -598.30423 0 636500 -598.30423 -598.30423 0.0036903384 0.0065734652 -0.028233512 0.032731063 -598.30423 0 636600 -598.30423 -598.30423 0.0018916911 0.00085019874 0.0016977461 0.0031271285 -598.30423 0 636700 -598.30423 -598.30423 3.4990039e-07 2.2650185e-07 4.6846614e-07 3.547332e-07 -598.30423 0 636800 -598.30423 -598.30423 -1.5732487e-07 -2.3561555e-07 -1.5260661e-07 -8.3752444e-08 -598.30423 0 636811 -598.30423 -598.30423 -1.6684507e-08 -2.0339576e-08 2.1177807e-08 -5.0891751e-08 -598.30423 0 Loop time of 1.92527 on 1 procs for 909 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.284605366 -598.304228837 -598.304228837 Force two-norm initial, final = 4.45995 1.07996e-10 Force max component initial, final = 4.15754 8.62145e-11 Final line search alpha, max atom move = 1 8.62145e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 72.11 Neigh | 0.3008 | 0.3008 | 0.3008 | 0.0 | 15.62 Comm | 0.065914 | 0.065914 | 0.065914 | 0.0 | 3.42 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.05 Other | | 0.169 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 250 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636811 -597.99948 -597.99948 894.39836 -450.31458 505.16442 2628.3452 -597.99948 0 636900 -598.02167 -598.02167 -52.148013 -114.77132 51.771445 -93.444162 -598.02167 0 637000 -598.02179 -598.02179 -1.5349049 -3.8531537 0.11092509 -0.86248596 -598.02179 0 637100 -598.0218 -598.0218 5.0687115 -7.1437593 8.1564034 14.19349 -598.0218 0 637200 -598.0218 -598.0218 0.41088069 0.29512465 0.33801032 0.59950709 -598.0218 0 637300 -598.0218 -598.0218 0.40347551 0.29341422 0.60828103 0.30873127 -598.0218 0 637400 -598.0218 -598.0218 -0.23245514 -0.014090366 -0.37338241 -0.30989264 -598.0218 0 637500 -598.0218 -598.0218 -0.055869579 0.07795121 -0.030025358 -0.21553459 -598.0218 0 637600 -598.0218 -598.0218 0.02972403 0.030948159 0.0049568628 0.053267068 -598.0218 0 637700 -598.0218 -598.0218 0.0069217456 0.015797232 0.0095956115 -0.0046276068 -598.0218 0 637752 -598.0218 -598.0218 0.011403634 0.0028063665 0.0087203767 0.022684158 -598.0218 0 Loop time of 1.85564 on 1 procs for 941 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.999481692 -598.021796387 -598.021796387 Force two-norm initial, final = 4.73911 4.16581e-05 Force max component initial, final = 4.45432 3.84412e-05 Final line search alpha, max atom move = 1 3.84412e-05 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 78.66 Neigh | 0.15524 | 0.15524 | 0.15524 | 0.0 | 8.37 Comm | 0.061135 | 0.061135 | 0.061135 | 0.0 | 3.29 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.1783 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 137 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637752 -597.7334 -597.7334 865.30002 -401.29201 442.37461 2554.8175 -597.7334 0 637800 -597.75304 -597.75304 -108.10848 -70.013698 -195.55686 -58.75487 -597.75304 0 637900 -597.75385 -597.75385 -3.5163608 -12.994335 -0.21366306 2.6589152 -597.75385 0 638000 -597.75389 -597.75389 -3.3419334 -2.8644179 -5.5634641 -1.5979182 -597.75389 0 638100 -597.75389 -597.75389 -0.042288142 -0.12190167 -0.033453166 0.028490409 -597.75389 0 638200 -597.75389 -597.75389 0.0088908463 0.1994573 -0.34587784 0.17309308 -597.75389 0 638300 -597.75389 -597.75389 0.030805863 0.44661218 0.23291576 -0.58711035 -597.75389 0 638400 -597.75389 -597.75389 0.013529356 0.0049941789 0.0068935716 0.028700319 -597.75389 0 638500 -597.75389 -597.75389 -8.2864396e-06 1.8465107e-05 -4.6312123e-05 2.9876972e-06 -597.75389 0 638600 -597.75389 -597.75389 -1.5793733e-07 -5.6858021e-07 -8.6201385e-08 1.8096962e-07 -597.75389 0 638700 -597.75389 -597.75389 1.0803587e-08 -1.9636199e-09 1.7454452e-08 1.6919928e-08 -597.75389 0 638704 -597.75389 -597.75389 -3.4537882e-09 -1.2266046e-08 -5.9875879e-09 7.8922695e-09 -597.75389 0 Loop time of 1.92582 on 1 procs for 952 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.733402631 -597.753894094 -597.753894094 Force two-norm initial, final = 4.57904 3.43993e-11 Force max component initial, final = 4.33121 2.0804e-11 Final line search alpha, max atom move = 1 2.0804e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 75.78 Neigh | 0.23039 | 0.23039 | 0.23039 | 0.0 | 11.96 Comm | 0.078063 | 0.078063 | 0.078063 | 0.0 | 4.05 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.06 Other | | 0.1567 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 206 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638704 -597.50241 -597.50241 758.07903 -334.96472 372.05953 2237.1423 -597.50241 0 638800 -597.51818 -597.51818 33.294383 54.13163 -60.189963 105.94148 -597.51818 0 638900 -597.51832 -597.51832 -0.80545966 2.0639709 1.3623147 -5.8426646 -597.51832 0 639000 -597.51833 -597.51833 -7.6180993 -8.7929754 -13.06608 -0.99524212 -597.51833 0 639100 -597.51833 -597.51833 -0.57178033 -1.3024373 -0.58687801 0.17397434 -597.51833 0 639200 -597.51833 -597.51833 -0.034629388 -0.11435672 -0.29769654 0.3081651 -597.51833 0 639300 -597.51833 -597.51833 0.0089098355 0.0056231341 -0.037096102 0.058202474 -597.51833 0 639400 -597.51833 -597.51833 0.00065897641 -5.4634378e-05 -0.002591896 0.0046234596 -597.51833 0 639500 -597.51833 -597.51833 1.5438947e-08 -1.1397674e-07 1.5494665e-07 5.346931e-09 -597.51833 0 Loop time of 1.57874 on 1 procs for 796 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.502410879 -597.518331627 -597.518331627 Force two-norm initial, final = 4.00298 4.75867e-10 Force max component initial, final = 3.79394 2.62841e-10 Final line search alpha, max atom move = 1 2.62841e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 72.03 Neigh | 0.25304 | 0.25304 | 0.25304 | 0.0 | 16.03 Comm | 0.07039 | 0.07039 | 0.07039 | 0.0 | 4.46 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.1171 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 220 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639500 -597.31415 -597.31415 625.20142 -264.34812 294.32437 1845.628 -597.31415 0 639600 -597.32496 -597.32496 39.222853 26.967283 18.804588 71.896688 -597.32496 0 639700 -597.325 -597.325 1.4247984 -0.13312707 0.96738941 3.4401329 -597.325 0 639800 -597.32501 -597.32501 -0.34248498 1.5503613 -2.3270285 -0.25078769 -597.32501 0 639900 -597.32501 -597.32501 -0.062972427 -0.046537017 -0.060989402 -0.081390861 -597.32501 0 639977 -597.32501 -597.32501 0.00077755078 0.0052140797 0.010917226 -0.013798653 -597.32501 0 Loop time of 0.927818 on 1 procs for 477 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.314152526 -597.325006658 -597.325006658 Force two-norm initial, final = 3.29545 3.18299e-05 Force max component initial, final = 3.13094 2.34077e-05 Final line search alpha, max atom move = 1 2.34077e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.683 | 0.683 | 0.683 | 0.0 | 73.61 Neigh | 0.14469 | 0.14469 | 0.14469 | 0.0 | 15.60 Comm | 0.032396 | 0.032396 | 0.032396 | 0.0 | 3.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.06717 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639977 -597.17201 -597.17201 476.57601 -199.35082 221.42548 1407.6534 -597.17201 0 640000 -597.17763 -597.17763 -52.336173 -56.097378 -68.23066 -32.680481 -597.17763 0 640100 -597.1783 -597.1783 2.1298092 -4.8837203 -2.1977858 13.470934 -597.1783 0 640200 -597.17832 -597.17832 0.96661472 1.013672 0.98150871 0.90466351 -597.17832 0 640300 -597.17832 -597.17832 0.3907805 0.39597017 0.15583083 0.62054052 -597.17832 0 640400 -597.17832 -597.17832 0.10864687 -0.13878872 -0.16829932 0.63302866 -597.17832 0 640500 -597.17832 -597.17832 0.026331984 0.060386968 0.046941942 -0.028332959 -597.17832 0 640600 -597.17832 -597.17832 0.015980825 0.0072162301 0.0045721344 0.036154112 -597.17832 0 640700 -597.17832 -597.17832 0.00038587939 0.0030824523 0.0024911303 -0.0044159445 -597.17832 0 640800 -597.17832 -597.17832 -2.0873427e-07 1.1480892e-06 -1.1873787e-06 -5.8691331e-07 -597.17832 0 640900 -597.17832 -597.17832 -5.0783156e-08 -2.9194989e-07 2.8097564e-07 -1.4137522e-07 -597.17832 0 640903 -597.17832 -597.17832 6.9521833e-09 2.0528524e-08 1.2966723e-08 -1.2638697e-08 -597.17832 0 Loop time of 1.87637 on 1 procs for 926 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.172011381 -597.178321403 -597.178321403 Force two-norm initial, final = 2.51095 1.29279e-10 Force max component initial, final = 2.38857 3.48419e-11 Final line search alpha, max atom move = 1 3.48419e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 75.35 Neigh | 0.2087 | 0.2087 | 0.2087 | 0.0 | 11.12 Comm | 0.08655 | 0.08655 | 0.08655 | 0.0 | 4.61 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1659 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640903 -597.07767 -597.07767 293.30585 -154.46528 133.65868 900.72415 -597.07767 0 641000 -597.08043 -597.08043 -3.4821317 -5.012448 0.67309145 -6.1070386 -597.08043 0 641100 -597.08044 -597.08044 -0.89927201 -1.7178854 0.20414627 -1.1840769 -597.08044 0 641200 -597.08044 -597.08044 0.031967548 0.081226631 0.27477186 -0.26009585 -597.08044 0 641300 -597.08044 -597.08044 -0.094537604 -0.081553759 -0.083257726 -0.11880133 -597.08044 0 641400 -597.08044 -597.08044 0.0020891593 -0.0070590514 0.0089612508 0.0043652785 -597.08044 0 641500 -597.08044 -597.08044 -0.0011086681 -0.0015456135 -0.0002909682 -0.0014894226 -597.08044 0 641600 -597.08044 -597.08044 -6.4328226e-07 5.2027357e-06 -5.4388156e-06 -1.6937668e-06 -597.08044 0 641700 -597.08044 -597.08044 -3.0517741e-09 -5.8185117e-09 -8.1385106e-09 4.8016998e-09 -597.08044 0 641729 -597.08044 -597.08044 2.8035429e-09 6.9089955e-09 -4.9003952e-09 6.4020284e-09 -597.08044 0 Loop time of 1.64426 on 1 procs for 826 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.077669001 -597.080444729 -597.080444729 Force two-norm initial, final = 1.61439 5.67441e-11 Force max component initial, final = 1.5287 1.43537e-11 Final line search alpha, max atom move = 1 1.43537e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 75.59 Neigh | 0.12787 | 0.12787 | 0.12787 | 0.0 | 7.78 Comm | 0.076674 | 0.076674 | 0.076674 | 0.0 | 4.66 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1958 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641729 -597.03153 -597.03153 144.06187 -64.598264 64.923558 431.86032 -597.03153 0 641800 -597.03218 -597.03218 11.796124 17.635651 0.79134872 16.961372 -597.03218 0 641900 -597.0322 -597.0322 -0.51670782 -0.14161631 1.110047 -2.5185541 -597.0322 0 642000 -597.03221 -597.03221 0.32746963 -0.13402228 0.60361609 0.51281507 -597.03221 0 642100 -597.03221 -597.03221 -0.60708769 -0.79476335 -0.43522934 -0.59127039 -597.03221 0 642200 -597.03221 -597.03221 0.0042683857 0.0093181779 0.0068192655 -0.0033322862 -597.03221 0 642300 -597.03221 -597.03221 9.2755846e-05 0.00038037398 6.5122021e-05 -0.00016722847 -597.03221 0 642400 -597.03221 -597.03221 3.6264345e-05 2.543353e-05 4.7161629e-05 3.6197876e-05 -597.03221 0 642500 -597.03221 -597.03221 -1.8390606e-06 -1.2338928e-06 -2.8270166e-06 -1.4562723e-06 -597.03221 0 642543 -597.03221 -597.03221 3.4676333e-08 4.6491782e-08 3.0054876e-08 2.748234e-08 -597.03221 0 Loop time of 1.25 on 1 procs for 814 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.031531011 -597.032205537 -597.032205537 Force two-norm initial, final = 0.773135 1.08234e-10 Force max component initial, final = 0.733046 7.89216e-11 Final line search alpha, max atom move = 1 7.89216e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9791 | 0.9791 | 0.9791 | 0.0 | 78.33 Neigh | 0.10983 | 0.10983 | 0.10983 | 0.0 | 8.79 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 3.65 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1144 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642543 -597.03329 -597.03329 -2.2182573 0.83318589 -0.89466442 -6.5932934 -597.03329 0 642600 -597.03329 -597.03329 -0.26213331 -0.46830517 -0.14644049 -0.17165426 -597.03329 0 642700 -597.03329 -597.03329 -0.0052635407 -0.010434151 0.00088848137 -0.0062449526 -597.03329 0 642731 -597.03329 -597.03329 -0.0044177484 -0.0066964675 -0.0031378399 -0.0034189377 -597.03329 0 Loop time of 0.536679 on 1 procs for 188 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.03329243 -597.03329254 -597.03329254 Force two-norm initial, final = 0.0115879 1.61803e-05 Force max component initial, final = 0.0111923 1.13674e-05 Final line search alpha, max atom move = 1 1.13674e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44031 | 0.44031 | 0.44031 | 0.0 | 82.04 Neigh | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.45 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.90 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Other | | 0.07279 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642731 -597.08321 -597.08321 -147.73703 66.56549 -67.365747 -442.41084 -597.08321 0 642800 -597.08391 -597.08391 17.836319 35.989156 18.400867 -0.88106416 -597.08391 0 642900 -597.08392 -597.08392 -0.57982733 0.41030159 -1.3275745 -0.82220905 -597.08392 0 643000 -597.08392 -597.08392 0.24675717 0.38163384 0.55819854 -0.19956087 -597.08392 0 643100 -597.08392 -597.08392 0.15787751 0.081006556 0.22535536 0.16727061 -597.08392 0 643200 -597.08392 -597.08392 0.017076327 -0.044963338 0.055227139 0.04096518 -597.08392 0 643300 -597.08392 -597.08392 0.006510508 -0.0011974407 0.01231519 0.0084137743 -597.08392 0 643400 -597.08392 -597.08392 0.00032295174 -0.00028555152 0.0013249105 -7.0503788e-05 -597.08392 0 643472 -597.08392 -597.08392 2.2213485e-05 1.6687615e-05 1.7791776e-05 3.2161064e-05 -597.08392 0 Loop time of 1.96252 on 1 procs for 741 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.083213026 -597.083917707 -597.083917707 Force two-norm initial, final = 0.791083 9.79229e-08 Force max component initial, final = 0.751003 5.45943e-08 Final line search alpha, max atom move = 1 5.45943e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5111 | 1.5111 | 1.5111 | 0.0 | 77.00 Neigh | 0.21 | 0.21 | 0.21 | 0.0 | 10.70 Comm | 0.072635 | 0.072635 | 0.072635 | 0.0 | 3.70 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.04 Other | | 0.1678 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643472 -597.18109 -597.18109 -290.71817 151.07797 -133.12309 -890.1094 -597.18109 0 643500 -597.18351 -597.18351 -33.09078 -137.51005 -93.74565 131.98336 -597.18351 0 643600 -597.18385 -597.18385 0.718047 0.84844344 0.71402968 0.59166787 -597.18385 0 643700 -597.18385 -597.18385 -0.67499941 -0.040914428 -1.8505577 -0.13352612 -597.18385 0 643800 -597.18385 -597.18385 1.4036593 2.5784275 1.5150028 0.11754758 -597.18385 0 643900 -597.18385 -597.18385 0.012427292 0.0068261983 0.0076824907 0.022773188 -597.18385 0 644000 -597.18385 -597.18385 0.009625294 0.030949573 -0.0019979183 -7.5772622e-05 -597.18385 0 644100 -597.18385 -597.18385 4.6483658e-05 -2.6320915e-05 7.7890932e-05 8.7880958e-05 -597.18385 0 644200 -597.18385 -597.18385 2.8159074e-07 -2.2998303e-06 -5.5639197e-06 8.7085222e-06 -597.18385 0 644217 -597.18385 -597.18385 6.1505764e-07 3.32358e-07 9.2115524e-07 5.9165969e-07 -597.18385 0 Loop time of 1.35738 on 1 procs for 745 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.181089536 -597.183853452 -597.183853452 Force two-norm initial, final = 1.59282 2.18264e-09 Force max component initial, final = 1.51088 1.56339e-09 Final line search alpha, max atom move = 1 1.56339e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 76.60 Neigh | 0.13564 | 0.13564 | 0.13564 | 0.0 | 9.99 Comm | 0.047141 | 0.047141 | 0.047141 | 0.0 | 3.47 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.1338 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644217 -597.32632 -597.32632 -434.83507 183.18494 -191.24335 -1296.4468 -597.32632 0 644300 -597.33225 -597.33225 -30.327972 -80.52706 -19.116696 8.6598395 -597.33225 0 644400 -597.33234 -597.33234 -33.280706 -24.43909 -25.51629 -49.886739 -597.33234 0 644500 -597.33234 -597.33234 0.086131748 0.51847475 -0.09524315 -0.16483636 -597.33234 0 644600 -597.33234 -597.33234 0.27813947 -0.33076846 0.21339174 0.95179513 -597.33234 0 644700 -597.33234 -597.33234 -0.013466393 0.10954152 0.20737589 -0.35731659 -597.33234 0 644800 -597.33234 -597.33234 -0.016736133 0.030966535 -0.0051150621 -0.076059874 -597.33234 0 644900 -597.33234 -597.33234 0.015485184 0.065258483 0.053542481 -0.072345413 -597.33234 0 645000 -597.33234 -597.33234 -0.0018986275 -0.0033098493 -0.0070799838 0.0046939505 -597.33234 0 645100 -597.33234 -597.33234 -0.00063236532 -0.0010444424 -0.0011773842 0.00032473068 -597.33234 0 645200 -597.33234 -597.33234 -1.4182928e-06 3.7304101e-06 -8.4677395e-06 4.8245091e-07 -597.33234 0 645300 -597.33234 -597.33234 -1.3412166e-07 -3.3749269e-07 -2.5448175e-08 -3.9424104e-08 -597.33234 0 645312 -597.33234 -597.33234 -2.1568026e-09 -2.9188355e-08 1.117097e-08 1.1546977e-08 -597.33234 0 Loop time of 2.34098 on 1 procs for 1095 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.326318688 -597.332341608 -597.332341608 Force two-norm initial, final = 2.31071 1.32961e-10 Force max component initial, final = 2.2003 4.95263e-11 Final line search alpha, max atom move = 1 4.95263e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7742 | 1.7742 | 1.7742 | 0.0 | 75.79 Neigh | 0.26642 | 0.26642 | 0.26642 | 0.0 | 11.38 Comm | 0.080461 | 0.080461 | 0.080461 | 0.0 | 3.44 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.05 Other | | 0.2184 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645312 -597.51736 -597.51736 -553.64841 252.18367 -245.42351 -1667.7054 -597.51736 0 645400 -597.52741 -597.52741 -20.98578 -15.529673 -54.382242 6.9545744 -597.52741 0 645500 -597.52752 -597.52752 -1.5829352 3.1489621 -8.8332145 0.93544687 -597.52752 0 645600 -597.52753 -597.52753 -0.30998575 2.2284113 -5.9463631 2.7879946 -597.52753 0 645700 -597.52753 -597.52753 -0.14536511 -0.16945473 -0.13202473 -0.13461588 -597.52753 0 645740 -597.52753 -597.52753 0.015247365 0.0096632527 0.016776607 0.019302235 -597.52753 0 Loop time of 0.812032 on 1 procs for 428 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.517357994 -597.527530282 -597.527530282 Force two-norm initial, final = 2.97645 5.43816e-05 Force max component initial, final = 2.82982 3.27535e-05 Final line search alpha, max atom move = 1 3.27535e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52524 | 0.52524 | 0.52524 | 0.0 | 64.68 Neigh | 0.18765 | 0.18765 | 0.18765 | 0.0 | 23.11 Comm | 0.033999 | 0.033999 | 0.033999 | 0.0 | 4.19 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.06 Other | | 0.06459 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645740 -597.7499 -597.7499 -676.67039 292.3951 -326.29176 -1996.1145 -597.7499 0 645800 -597.76429 -597.76429 0.12581878 -44.38619 33.549655 11.213991 -597.76429 0 645900 -597.76464 -597.76464 7.3265215 10.247551 -1.3695166 13.10153 -597.76464 0 646000 -597.76468 -597.76468 -1.2730994 -5.2935194 -0.42535321 1.8995743 -597.76468 0 646100 -597.76468 -597.76468 -0.094671406 0.15855859 -0.4746517 0.032078885 -597.76468 0 646200 -597.76468 -597.76468 -0.0072087583 -0.00051214548 -0.016261033 -0.004853097 -597.76468 0 646300 -597.76468 -597.76468 -0.013366994 -0.070341848 0.063304061 -0.033063195 -597.76468 0 646319 -597.76468 -597.76468 0.033293696 0.072116305 -0.13685491 0.1646197 -597.76468 0 Loop time of 1.1929 on 1 procs for 579 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.74990448 -597.764681455 -597.764681455 Force two-norm initial, final = 3.5679 0.000386969 Force max component initial, final = 3.38622 0.00027927 Final line search alpha, max atom move = 1 0.00027927 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7976 | 0.7976 | 0.7976 | 0.0 | 66.86 Neigh | 0.26903 | 0.26903 | 0.26903 | 0.0 | 22.55 Comm | 0.042232 | 0.042232 | 0.042232 | 0.0 | 3.54 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.0833 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646319 -598.01513 -598.01513 -754.51391 346.47971 -384.31786 -2225.7036 -598.01513 0 646400 -598.03353 -598.03353 110.05979 338.9995 8.9519435 -17.772068 -598.03353 0 646500 -598.03392 -598.03392 -3.952745 -0.16142775 -8.8234624 -2.8733449 -598.03392 0 646600 -598.03393 -598.03393 8.6619511 7.4324887 10.474671 8.0786934 -598.03393 0 646700 -598.03394 -598.03394 -2.4697514 -2.1308502 -2.3132237 -2.9651802 -598.03394 0 646800 -598.03394 -598.03394 0.13691008 -0.75360509 0.089356009 1.0749793 -598.03394 0 646900 -598.03394 -598.03394 -0.44295707 -0.83317359 -0.1598895 -0.33580812 -598.03394 0 647000 -598.03394 -598.03394 0.14980402 -0.18524735 0.53768098 0.096978438 -598.03394 0 647100 -598.03394 -598.03394 -0.093438509 -0.1327268 -0.082788875 -0.064799851 -598.03394 0 647200 -598.03394 -598.03394 0.0024038492 0.0043459933 0.0012984097 0.0015671445 -598.03394 0 647300 -598.03394 -598.03394 -0.0004627008 -0.00037939089 -0.00057664868 -0.00043206283 -598.03394 0 647353 -598.03394 -598.03394 8.8039106e-05 0.00020062605 -3.2386687e-05 9.5877951e-05 -598.03394 0 Loop time of 1.8642 on 1 procs for 1034 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.015132229 -598.033936165 -598.033936165 Force two-norm initial, final = 3.98888 4.18513e-07 Force max component initial, final = 3.77453 3.40086e-07 Final line search alpha, max atom move = 1 3.40086e-07 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 72.88 Neigh | 0.2811 | 0.2811 | 0.2811 | 0.0 | 15.08 Comm | 0.069219 | 0.069219 | 0.069219 | 0.0 | 3.71 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.06 Other | | 0.154 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 Neighbor list builds = 268 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647353 -598.29676 -598.29676 -779.19131 387.79856 -433.2506 -2292.1219 -598.29676 0 647400 -598.31606 -598.31606 -42.562726 -50.653131 -55.858891 -21.176156 -598.31606 0 647500 -598.31698 -598.31698 4.5475101 2.7247279 10.708516 0.20928672 -598.31698 0 647600 -598.31702 -598.31702 -2.9575147 2.1011358 -5.4790459 -5.4946339 -598.31702 0 647700 -598.31702 -598.31702 0.12452087 0.15523275 -0.38304012 0.60136999 -598.31702 0 647800 -598.31702 -598.31702 0.018816125 0.019585395 0.010012944 0.026850036 -598.31702 0 647900 -598.31702 -598.31702 -3.727486e-05 -0.00038476042 -0.00078100929 0.0010539451 -598.31702 0 648000 -598.31702 -598.31702 -5.9044372e-05 -0.00024428788 7.1200599e-05 -4.0458343e-06 -598.31702 0 648100 -598.31702 -598.31702 -4.1910278e-06 -5.3061536e-06 1.728738e-06 -8.9956678e-06 -598.31702 0 648175 -598.31702 -598.31702 -1.0673581e-07 1.1303684e-07 -1.4740335e-07 -2.8584094e-07 -598.31702 0 Loop time of 2.12647 on 1 procs for 822 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.296759711 -598.317021523 -598.317021523 Force two-norm initial, final = 4.12828 5.81308e-10 Force max component initial, final = 3.88583 4.84614e-10 Final line search alpha, max atom move = 1 4.84614e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 76.60 Neigh | 0.19648 | 0.19648 | 0.19648 | 0.0 | 9.24 Comm | 0.064668 | 0.064668 | 0.064668 | 0.0 | 3.04 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.2353 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 177 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648175 -598.56414 -598.56414 -723.8148 419.0008 -463.38487 -2127.0603 -598.56414 0 648200 -598.57976 -598.57976 73.009712 208.37947 125.20226 -114.5526 -598.57976 0 648300 -598.58185 -598.58185 -68.108711 21.218555 108.54999 -334.09468 -598.58185 0 648400 -598.58191 -598.58191 -2.3687171 -1.5719681 -5.655525 0.12134169 -598.58191 0 648500 -598.58192 -598.58192 3.3077978 1.6529463 2.1440066 6.1264404 -598.58192 0 648600 -598.58192 -598.58192 0.086745599 0.082998441 0.011849115 0.16538924 -598.58192 0 648700 -598.58192 -598.58192 -0.002391505 -0.0002108242 -0.005097239 -0.0018664518 -598.58192 0 648711 -598.58192 -598.58192 0.00013230792 0.00021974402 -0.00011384233 0.00029102208 -598.58192 0 Loop time of 1.43934 on 1 procs for 536 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.564135343 -598.581915487 -598.581915487 Force two-norm initial, final = 3.86897 4.52055e-06 Force max component initial, final = 3.60477 8.87701e-07 Final line search alpha, max atom move = 1 8.87701e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91184 | 0.91184 | 0.91184 | 0.0 | 63.35 Neigh | 0.31791 | 0.31791 | 0.31791 | 0.0 | 22.09 Comm | 0.056684 | 0.056684 | 0.056684 | 0.0 | 3.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.04 Other | | 0.1522 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52281 ave 52281 max 52281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52281 Ave neighs/atom = 450.698 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648711 -598.77279 -598.77279 -553.80953 429.41474 -463.26225 -1627.5811 -598.77279 0 648800 -598.78309 -598.78309 5.7189243 10.554081 10.190985 -3.588293 -598.78309 0 648900 -598.78317 -598.78317 9.2178484 10.618597 10.338386 6.6965618 -598.78317 0 649000 -598.78318 -598.78318 -1.3753706 -3.2685924 0.70704004 -1.5645594 -598.78318 0 649100 -598.78318 -598.78318 -0.42160326 -0.43614919 0.2075886 -1.0362492 -598.78318 0 649200 -598.78318 -598.78318 -0.24509701 -0.076950259 -0.47985046 -0.17849031 -598.78318 0 649300 -598.78318 -598.78318 0.053912886 0.032711062 0.094333841 0.034693755 -598.78318 0 649323 -598.78318 -598.78318 -0.0056269104 -0.075472907 -0.0093195865 0.067911762 -598.78318 0 Loop time of 1.24211 on 1 procs for 612 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.772785097 -598.783175836 -598.783175836 Force two-norm initial, final = 3.04266 0.000236671 Force max component initial, final = 2.75742 0.000127813 Final line search alpha, max atom move = 1 0.000127813 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.868 | 0.868 | 0.868 | 0.0 | 69.88 Neigh | 0.1973 | 0.1973 | 0.1973 | 0.0 | 15.88 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 3.31 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.05 Other | | 0.135 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649323 -598.8664 -598.8664 -233.824 428.155 -412.3859 -717.24111 -598.8664 0 649400 -598.86842 -598.86842 -76.167767 -36.00436 -118.23395 -74.264991 -598.86842 0 649500 -598.86846 -598.86846 0.055756371 2.0684859 -0.67440559 -1.2268112 -598.86846 0 649600 -598.86846 -598.86846 -0.16411544 -0.11026818 -0.30110212 -0.08097601 -598.86846 0 649700 -598.86846 -598.86846 -0.45501273 -0.089546962 -0.7407644 -0.53472683 -598.86846 0 649800 -598.86846 -598.86846 -0.0058043585 -0.013282859 -0.0041757629 4.5546794e-05 -598.86846 0 649900 -598.86846 -598.86846 -0.00032457916 8.430585e-05 -0.00081102334 -0.00024702 -598.86846 0 650000 -598.86846 -598.86846 -3.9017661e-05 -6.131407e-05 4.934012e-05 -0.00010507903 -598.86846 0 650100 -598.86846 -598.86846 2.6356953e-07 -1.6810024e-07 8.0888718e-07 1.4992165e-07 -598.86846 0 650200 -598.86846 -598.86846 2.2972021e-08 -3.8207956e-08 4.9714664e-08 5.7409356e-08 -598.86846 0 650209 -598.86846 -598.86846 -4.3719306e-09 -6.7253815e-09 -3.3965983e-09 -2.9938119e-09 -598.86846 0 Loop time of 1.68895 on 1 procs for 886 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.866399156 -598.868460325 -598.868460325 Force two-norm initial, final = 1.60942 1.65382e-11 Force max component initial, final = 1.21486 1.13887e-11 Final line search alpha, max atom move = 1 1.13887e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 82.75 Neigh | 0.098214 | 0.098214 | 0.098214 | 0.0 | 5.82 Comm | 0.049825 | 0.049825 | 0.049825 | 0.0 | 2.95 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1422 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650209 -598.79997 -598.79997 199.68501 380.7736 -323.55289 541.83431 -598.79997 0 650300 -598.80106 -598.80106 -12.437159 -13.099202 -14.446701 -9.7655741 -598.80106 0 650400 -598.80108 -598.80108 0.49301532 0.017707799 0.72716993 0.73416825 -598.80108 0 650500 -598.80108 -598.80108 0.16864187 0.58028443 0.09676769 -0.17112651 -598.80108 0 650600 -598.80108 -598.80108 -0.027337021 -0.0097378529 0.09682974 -0.16910295 -598.80108 0 650700 -598.80108 -598.80108 0.012269122 0.11372225 0.03343869 -0.11035357 -598.80108 0 650746 -598.80108 -598.80108 -0.011650207 -0.025331829 -0.092548534 0.082929741 -598.80108 0 Loop time of 1.06063 on 1 procs for 537 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.799970117 -598.80107804 -598.80107804 Force two-norm initial, final = 1.27128 0.000353768 Force max component initial, final = 0.917674 0.00015677 Final line search alpha, max atom move = 1 0.00015677 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81889 | 0.81889 | 0.81889 | 0.0 | 77.21 Neigh | 0.095748 | 0.095748 | 0.095748 | 0.0 | 9.03 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 3.14 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.112 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650746 -598.56987 -598.56987 680.65144 303.21786 -185.94173 1924.6782 -598.56987 0 650800 -598.58183 -598.58183 -98.797082 -62.059428 -217.23092 -17.100896 -598.58183 0 650900 -598.58241 -598.58241 -8.7954311 -15.844634 -1.6373761 -8.9042829 -598.58241 0 651000 -598.58246 -598.58246 0.52927623 1.2615569 -4.1560225 4.4822943 -598.58246 0 651100 -598.58246 -598.58246 -0.49340566 -0.53746944 -0.10419037 -0.83855716 -598.58246 0 651200 -598.58246 -598.58246 -0.059810938 -0.058870601 0.40072838 -0.5212906 -598.58246 0 651300 -598.58246 -598.58246 0.41535145 0.048770748 0.38264502 0.81463856 -598.58246 0 651400 -598.58246 -598.58246 -0.015575283 -0.13384529 0.039293532 0.047825904 -598.58246 0 651471 -598.58246 -598.58246 -0.043237746 -0.10635771 -0.016467495 -0.0068880284 -598.58246 0 Loop time of 1.49864 on 1 procs for 725 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.569867104 -598.582457569 -598.582457569 Force two-norm initial, final = 3.42121 0.000222311 Force max component initial, final = 3.25996 0.000180194 Final line search alpha, max atom move = 1 0.000180194 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 79.30 Neigh | 0.14099 | 0.14099 | 0.14099 | 0.0 | 9.41 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 3.58 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.05 Other | | 0.1146 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52191 ave 52191 max 52191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52191 Ave neighs/atom = 449.922 Neighbor list builds = 147 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651471 -598.22135 -598.22135 1053.3145 174.89024 -62.77835 3047.8317 -598.22135 0 651500 -598.24934 -598.24934 -75.01544 -102.57724 -91.317955 -31.151124 -598.24934 0 651600 -598.25134 -598.25134 3.9112154 -1.5156512 -6.2341738 19.483471 -598.25134 0 651700 -598.25155 -598.25155 1.686194 1.7626415 3.9667651 -0.67082453 -598.25155 0 651800 -598.25155 -598.25155 0.13955802 0.29101187 -0.00094337425 0.12860555 -598.25155 0 651900 -598.25155 -598.25155 -0.10169436 0.13853257 -0.46074133 0.017125682 -598.25155 0 652000 -598.25155 -598.25155 -0.022736766 0.016413582 -0.10847235 0.023848467 -598.25155 0 652100 -598.25155 -598.25155 -0.00081182004 -0.00096513758 0.00067210211 -0.0021424247 -598.25155 0 652200 -598.25155 -598.25155 -6.7189887e-05 -8.6220244e-05 -4.3094368e-05 -7.2255048e-05 -598.25155 0 652300 -598.25155 -598.25155 2.3766807e-07 2.6722771e-06 1.7766983e-06 -3.7359713e-06 -598.25155 0 652394 -598.25155 -598.25155 -2.992767e-09 -3.4462868e-09 -1.1381171e-08 5.8491572e-09 -598.25155 0 Loop time of 1.90601 on 1 procs for 923 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.221349359 -598.251551622 -598.251551622 Force two-norm initial, final = 5.34289 6.85257e-11 Force max component initial, final = 5.16362 1.92893e-11 Final line search alpha, max atom move = 1 1.92893e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 76.83 Neigh | 0.17515 | 0.17515 | 0.17515 | 0.0 | 9.19 Comm | 0.073135 | 0.073135 | 0.073135 | 0.0 | 3.84 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Other | | 0.192 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652394 -597.81957 -597.81957 1259.9846 19.163131 39.112699 3721.678 -597.81957 0 652400 -597.84835 -597.84835 -493.07108 -540.26647 -437.41123 -501.53555 -597.84835 0 652500 -597.86234 -597.86234 -37.571358 51.168334 -114.36092 -49.521492 -597.86234 0 652600 -597.86277 -597.86277 -2.6473304 0.16349631 -4.6129707 -3.492517 -597.86277 0 652700 -597.86278 -597.86278 1.0805974 1.1330748 1.1421702 0.9665471 -597.86278 0 652800 -597.86279 -597.86279 0.49922675 0.41488648 0.50032507 0.5824687 -597.86279 0 652900 -597.86279 -597.86279 -0.0012754853 0.0067154041 -0.0033235244 -0.0072183357 -597.86279 0 653000 -597.86279 -597.86279 -0.0042222762 -0.0077841508 -0.028449145 0.023566467 -597.86279 0 653037 -597.86279 -597.86279 0.00054369562 -0.00061767962 -0.00072360395 0.0029723704 -597.86279 0 Loop time of 1.24545 on 1 procs for 643 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.819571443 -597.862785954 -597.862785954 Force two-norm initial, final = 6.51222 1.5762e-05 Force max component initial, final = 6.30771 5.03734e-06 Final line search alpha, max atom move = 1 5.03734e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88185 | 0.88185 | 0.88185 | 0.0 | 70.81 Neigh | 0.20686 | 0.20686 | 0.20686 | 0.0 | 16.61 Comm | 0.048495 | 0.048495 | 0.048495 | 0.0 | 3.89 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.1073 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 196 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653037 -597.41538 -597.41538 1335.8487 -65.622852 91.978293 3981.1907 -597.41538 0 653100 -597.4617 -597.4617 -1.8328919 10.581167 22.918052 -38.997894 -597.4617 0 653200 -597.46297 -597.46297 -20.390679 20.745958 -56.327173 -25.590821 -597.46297 0 653300 -597.463 -597.463 1.1237355 0.59674424 1.1641864 1.6102758 -597.463 0 653400 -597.463 -597.463 -2.2218834 1.0357805 -4.0320134 -3.6694173 -597.463 0 653500 -597.46301 -597.46301 0.69393751 1.6318851 -0.48802619 0.93795359 -597.46301 0 653600 -597.46301 -597.46301 -0.28051265 -0.14064953 -0.55401807 -0.14687034 -597.46301 0 653700 -597.46301 -597.46301 -0.22739446 0.11414058 -0.59374917 -0.2025748 -597.46301 0 653800 -597.46301 -597.46301 -0.042966148 0.014356824 -0.033286895 -0.10996837 -597.46301 0 653900 -597.46301 -597.46301 -0.006653005 -0.010038152 -0.0049520615 -0.004968802 -597.46301 0 654000 -597.46301 -597.46301 0.015572168 0.023117928 0.004010997 0.019587579 -597.46301 0 654100 -597.46301 -597.46301 -7.7947997e-07 0.00011061488 -8.0817255e-05 -3.2136066e-05 -597.46301 0 654200 -597.46301 -597.46301 2.3419011e-06 9.4365751e-06 -3.8082623e-06 1.3973905e-06 -597.46301 0 654266 -597.46301 -597.46301 -1.3278448e-08 -1.5414722e-07 6.4781968e-08 4.9529914e-08 -597.46301 0 Loop time of 2.53759 on 1 procs for 1229 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.415377098 -597.463006161 -597.463006161 Force two-norm initial, final = 6.96362 4.34484e-10 Force max component initial, final = 6.75076 2.61548e-10 Final line search alpha, max atom move = 1 2.61548e-10 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8213 | 1.8213 | 1.8213 | 0.0 | 71.77 Neigh | 0.40193 | 0.40193 | 0.40193 | 0.0 | 15.84 Comm | 0.096351 | 0.096351 | 0.096351 | 0.0 | 3.80 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.05 Other | | 0.2163 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 226 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654266 -597.03833 -597.03833 1274.1934 -157.71827 114.6142 3865.6844 -597.03833 0 654300 -597.08039 -597.08039 5.7724651 89.710528 -85.633398 13.240265 -597.08039 0 654400 -597.08262 -597.08262 -37.796533 -80.490752 -29.043691 -3.8551559 -597.08262 0 654500 -597.08269 -597.08269 2.8850594 1.0638577 5.1653444 2.4259762 -597.08269 0 654600 -597.08269 -597.08269 -2.1235942 1.1898529 -12.198023 4.6373875 -597.08269 0 654700 -597.08269 -597.08269 -0.1492805 -0.19803573 0.20488235 -0.45468811 -597.08269 0 654798 -597.08269 -597.08269 0.046699572 0.071942941 8.4372586e-05 0.068071402 -597.08269 0 Loop time of 1.06705 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.038330138 -597.082693011 -597.082693011 Force two-norm initial, final = 6.76585 0.000170787 Force max component initial, final = 6.55829 0.000122129 Final line search alpha, max atom move = 1 0.000122129 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71899 | 0.71899 | 0.71899 | 0.0 | 67.38 Neigh | 0.21188 | 0.21188 | 0.21188 | 0.0 | 19.86 Comm | 0.04252 | 0.04252 | 0.04252 | 0.0 | 3.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.09291 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654798 -596.95666 -596.95666 384.5651 90.319164 -112.52597 1175.9021 -596.95666 0 654800 -596.95693 -596.95693 9.0661704 86.131914 108.87334 -167.80674 -596.95693 0 654900 -596.96108 -596.96108 67.158494 41.019661 76.506992 83.94883 -596.96108 0 655000 -596.9611 -596.9611 -0.07377281 0.064740724 0.20779135 -0.4938505 -596.9611 0 655100 -596.9611 -596.9611 -1.1586687 -1.6035198 -0.59642016 -1.2760663 -596.9611 0 655200 -596.9611 -596.9611 0.096571919 0.045178639 0.14078405 0.10375306 -596.9611 0 655300 -596.9611 -596.9611 0.074597898 -0.075621066 0.095305355 0.2041094 -596.9611 0 655400 -596.9611 -596.9611 0.063610352 0.075149307 0.081112227 0.034569522 -596.9611 0 655500 -596.9611 -596.9611 0.048724922 0.03163177 0.023049639 0.091493356 -596.9611 0 655600 -596.9611 -596.9611 0.015858592 0.0064813566 -0.0079047909 0.048999211 -596.9611 0 655700 -596.9611 -596.9611 1.1482831e-07 -7.7799892e-05 -0.0001647044 0.00024284877 -596.9611 0 655785 -596.9611 -596.9611 1.5043384e-06 8.3662241e-07 1.7030315e-06 1.9733614e-06 -596.9611 0 Loop time of 1.99283 on 1 procs for 987 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.956661451 -596.96110462 -596.96110462 Force two-norm initial, final = 2.06967 1.03861e-08 Force max component initial, final = 1.99599 3.34956e-09 Final line search alpha, max atom move = 1 3.34956e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4983 | 1.4983 | 1.4983 | 0.0 | 75.19 Neigh | 0.23092 | 0.23092 | 0.23092 | 0.0 | 11.59 Comm | 0.063835 | 0.063835 | 0.063835 | 0.0 | 3.20 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.06 Other | | 0.1984 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655785 -596.57855 -596.57855 1198.7512 -166.95907 92.789731 3670.423 -596.57855 0 655800 -596.61103 -596.61103 -788.81122 -309.22846 -230.88105 -1826.3242 -596.61103 0 655900 -596.61688 -596.61688 27.239289 19.644487 26.018345 36.055036 -596.61688 0 656000 -596.61701 -596.61701 2.1820763 2.1244711 1.8926747 2.5290832 -596.61701 0 656100 -596.61701 -596.61701 -1.2211063 -1.8687585 -1.0751297 -0.71943065 -596.61701 0 656200 -596.61701 -596.61701 0.82344319 1.109797 -0.46788272 1.8284153 -596.61701 0 656300 -596.61701 -596.61701 -0.10554707 -0.1409294 -0.21165007 0.035938272 -596.61701 0 656400 -596.61701 -596.61701 -0.087093911 0.029039449 -0.12302602 -0.16729516 -596.61701 0 656500 -596.61701 -596.61701 -0.0021040864 0.13587918 0.083705353 -0.22589679 -596.61701 0 656600 -596.61701 -596.61701 0.00016016777 0.00019264396 -0.00029067363 0.00057853299 -596.61701 0 656700 -596.61701 -596.61701 8.7241247e-06 -4.529111e-05 -4.7548784e-06 7.6218363e-05 -596.61701 0 656774 -596.61701 -596.61701 -2.2900642e-08 -2.24946e-06 -1.3394508e-06 3.5202089e-06 -596.61701 0 Loop time of 1.7683 on 1 procs for 989 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.57854959 -596.617014222 -596.617014222 Force two-norm initial, final = 6.41598 7.78807e-09 Force max component initial, final = 6.23126 5.9761e-09 Final line search alpha, max atom move = 1 5.9761e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3413 | 1.3413 | 1.3413 | 0.0 | 75.86 Neigh | 0.19098 | 0.19098 | 0.19098 | 0.0 | 10.80 Comm | 0.06658 | 0.06658 | 0.06658 | 0.0 | 3.77 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.06 Other | | 0.1681 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656774 -596.29196 -596.29196 1008.2819 -203.1988 89.758268 3138.2863 -596.29196 0 656800 -596.31807 -596.31807 -121.52803 2.1211136 -37.748232 -328.95698 -596.31807 0 656900 -596.32094 -596.32094 -0.82053317 17.549294 -31.458265 11.447372 -596.32094 0 657000 -596.32098 -596.32098 2.4467538 8.3573706 1.1047889 -2.1218981 -596.32098 0 657100 -596.32098 -596.32098 1.5177278 0.92594822 2.1488559 1.4783793 -596.32098 0 657200 -596.32098 -596.32098 -0.18019361 -0.16223485 -0.21542 -0.162926 -596.32098 0 657300 -596.32098 -596.32098 0.0076705436 0.1108527 -0.1801631 0.09232203 -596.32098 0 657400 -596.32098 -596.32098 0.0086962784 -0.0077194209 0.076419022 -0.042610765 -596.32098 0 657500 -596.32098 -596.32098 0.00098037345 0.0014505722 0.00039843488 0.0010921132 -596.32098 0 657600 -596.32098 -596.32098 -0.00023178423 -0.00022097902 -0.00020728414 -0.00026708955 -596.32098 0 657606 -596.32098 -596.32098 -3.6982308e-06 -0.00014330046 1.8963873e-05 0.00011324189 -596.32098 0 Loop time of 1.79904 on 1 procs for 832 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.291964723 -596.320980214 -596.320980214 Force two-norm initial, final = 5.49603 3.17502e-07 Force max component initial, final = 5.33053 2.43524e-07 Final line search alpha, max atom move = 1 2.43524e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 73.80 Neigh | 0.25327 | 0.25327 | 0.25327 | 0.0 | 14.08 Comm | 0.06848 | 0.06848 | 0.06848 | 0.0 | 3.81 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.05 Other | | 0.1483 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 194 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657606 -596.05321 -596.05321 832.43561 -206.73792 67.048683 2636.9961 -596.05321 0 657700 -596.07374 -596.07374 42.862019 -4.1988548 143.03106 -10.24615 -596.07374 0 657800 -596.07387 -596.07387 3.1628194 -0.23185235 6.131055 3.5892554 -596.07387 0 657900 -596.07388 -596.07388 2.3233329 3.9902512 3.5158323 -0.53608492 -596.07388 0 658000 -596.07388 -596.07388 -0.29025035 -0.07612478 -0.16403023 -0.63059603 -596.07388 0 658100 -596.07388 -596.07388 0.55306149 0.38426855 0.90316835 0.37174757 -596.07388 0 658200 -596.07388 -596.07388 0.13598055 0.22460014 0.011557279 0.17178423 -596.07388 0 658300 -596.07388 -596.07388 0.27154449 0.3283478 0.31889206 0.1673936 -596.07388 0 658400 -596.07388 -596.07388 0.014737058 -0.042886202 0.059930118 0.027167258 -596.07388 0 658500 -596.07388 -596.07388 0.0051431807 -0.02027392 0.031118663 0.0045847986 -596.07388 0 658600 -596.07388 -596.07388 0.0013715745 0.0068920829 -0.0028764571 9.9097876e-05 -596.07388 0 658642 -596.07388 -596.07388 8.8118585e-05 0.00023437188 0.00028522565 -0.00025524178 -596.07388 0 Loop time of 2.06611 on 1 procs for 1036 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.053209859 -596.073880655 -596.073880655 Force two-norm initial, final = 4.62151 1.18225e-06 Force max component initial, final = 4.48104 4.84846e-07 Final line search alpha, max atom move = 1 4.84846e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 75.58 Neigh | 0.21116 | 0.21116 | 0.21116 | 0.0 | 10.22 Comm | 0.092505 | 0.092505 | 0.092505 | 0.0 | 4.48 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.06 Other | | 0.1994 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658642 -595.8614 -595.8614 663.76788 -190.79043 60.067971 2122.0261 -595.8614 0 658700 -595.87442 -595.87442 -80.514782 -94.068135 7.6313004 -155.10751 -595.87442 0 658800 -595.875 -595.875 2.7402035 -1.7549974 3.5363198 6.4392881 -595.875 0 658900 -595.87501 -595.87501 -2.2478399 -1.670462 -1.7119654 -3.3610923 -595.87501 0 659000 -595.87501 -595.87501 -0.031206234 -0.03628543 -0.030767055 -0.026566217 -595.87501 0 659100 -595.87501 -595.87501 -0.00059675758 -0.00082189015 -0.0016602588 0.00069187623 -595.87501 0 659200 -595.87501 -595.87501 -0.0016596572 -0.0023251454 -0.00066000567 -0.0019938204 -595.87501 0 659300 -595.87501 -595.87501 2.1025475e-05 4.3170708e-05 1.1452173e-05 8.4535443e-06 -595.87501 0 659370 -595.87501 -595.87501 3.1019115e-05 3.1175349e-05 3.2954846e-05 2.8927149e-05 -595.87501 0 Loop time of 1.31982 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.861395193 -595.87501062 -595.87501062 Force two-norm initial, final = 3.72302 9.9091e-08 Force max component initial, final = 3.60731 5.60367e-08 Final line search alpha, max atom move = 1 5.60367e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94758 | 0.94758 | 0.94758 | 0.0 | 71.80 Neigh | 0.19708 | 0.19708 | 0.19708 | 0.0 | 14.93 Comm | 0.05244 | 0.05244 | 0.05244 | 0.0 | 3.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1217 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 180 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659370 -595.7147 -595.7147 511.91529 -149.48709 53.294335 1631.9386 -595.7147 0 659400 -595.72199 -595.72199 62.445531 151.31819 -19.442665 55.461064 -595.72199 0 659500 -595.72281 -595.72281 -1.2985349 7.8581931 -0.10416652 -11.649631 -595.72281 0 659600 -595.72281 -595.72281 -0.2236686 0.70403455 -0.66501033 -0.71003002 -595.72281 0 659700 -595.72281 -595.72281 -0.061870885 -0.14263695 0.32733239 -0.3703081 -595.72281 0 659800 -595.72281 -595.72281 -0.18369396 -0.23748252 -0.13472157 -0.1788778 -595.72281 0 659900 -595.72281 -595.72281 -0.082787223 -0.10971093 -0.15354954 0.014898802 -595.72281 0 659939 -595.72281 -595.72281 0.011175968 -0.0075966695 -0.038595618 0.079720193 -595.72281 0 Loop time of 1.07677 on 1 procs for 569 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.714695255 -595.722810735 -595.722810735 Force two-norm initial, final = 2.86318 0.000226717 Force max component initial, final = 2.77505 0.000135562 Final line search alpha, max atom move = 1 0.000135562 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82028 | 0.82028 | 0.82028 | 0.0 | 76.18 Neigh | 0.12155 | 0.12155 | 0.12155 | 0.0 | 11.29 Comm | 0.038795 | 0.038795 | 0.038795 | 0.0 | 3.60 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.06 Other | | 0.09536 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659939 -595.61165 -595.61165 354.90266 -115.90717 33.755216 1146.8599 -595.61165 0 660000 -595.61554 -595.61554 -8.7031883 -4.002553 -30.005592 7.8985804 -595.61554 0 660100 -595.6157 -595.6157 11.492265 15.446186 -0.95071284 19.981321 -595.6157 0 660200 -595.61571 -595.61571 -0.65472466 -1.7101132 2.2078369 -2.4618977 -595.61571 0 660300 -595.61571 -595.61571 -0.79136147 -0.76071297 -0.4642147 -1.1491567 -595.61571 0 660400 -595.61571 -595.61571 -0.44600342 0.032507321 -0.40437912 -0.96613846 -595.61571 0 660500 -595.61571 -595.61571 0.071576305 0.15376441 -0.037843624 0.098808127 -595.61571 0 660501 -595.61571 -595.61571 -0.075283208 -0.11084809 -0.14805394 0.033052398 -595.61571 0 Loop time of 1.64783 on 1 procs for 562 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.611651411 -595.615709003 -595.615709003 Force two-norm initial, final = 2.01335 0.000353692 Force max component initial, final = 1.95067 0.000251862 Final line search alpha, max atom move = 1 0.000251862 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 71.56 Neigh | 0.23962 | 0.23962 | 0.23962 | 0.0 | 14.54 Comm | 0.07109 | 0.07109 | 0.07109 | 0.0 | 4.31 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.04 Other | | 0.1572 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 447.31 Neighbor list builds = 188 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660501 -595.55074 -595.55074 207.11426 -69.720655 16.507308 674.55612 -595.55074 0 660600 -595.55215 -595.55215 5.6080091 -6.007412 8.4427192 14.38872 -595.55215 0 660700 -595.55217 -595.55217 -0.47251714 -0.27056851 -0.59210657 -0.55487633 -595.55217 0 660800 -595.55217 -595.55217 -0.33692186 0.11786988 -0.46530341 -0.66333205 -595.55217 0 660900 -595.55217 -595.55217 2.2010782e-05 -0.0059306378 0.0049367324 0.0010599377 -595.55217 0 661000 -595.55217 -595.55217 0.0050521264 0.0050408149 0.0090886166 0.0010269478 -595.55217 0 661037 -595.55217 -595.55217 -4.184538e-07 0.00015242034 -3.4514899e-05 -0.0001191608 -595.55217 0 Loop time of 0.997615 on 1 procs for 536 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.550744598 -595.552170473 -595.552170473 Force two-norm initial, final = 1.18426 1.26221e-06 Force max component initial, final = 1.14754 2.59323e-07 Final line search alpha, max atom move = 1 2.59323e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71145 | 0.71145 | 0.71145 | 0.0 | 71.31 Neigh | 0.15971 | 0.15971 | 0.15971 | 0.0 | 16.01 Comm | 0.04558 | 0.04558 | 0.04558 | 0.0 | 4.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.06 Other | | 0.08018 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51870 ave 51870 max 51870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51870 Ave neighs/atom = 447.155 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661037 -595.53163 -595.53163 75.746571 -4.2171624 10.270746 221.18613 -595.53163 0 661100 -595.53178 -595.53178 7.7533401 10.174344 -3.7588842 16.84456 -595.53178 0 661200 -595.53178 -595.53178 -1.0927019 -1.3099696 -0.51704663 -1.4510895 -595.53178 0 661300 -595.53178 -595.53178 0.23932614 0.42451233 0.18772995 0.10573613 -595.53178 0 661400 -595.53178 -595.53178 0.41046404 0.19430977 0.49378808 0.54329427 -595.53178 0 661500 -595.53178 -595.53178 -0.017218 -0.019536137 -0.025539266 -0.0065785954 -595.53178 0 661600 -595.53178 -595.53178 -0.01552641 -0.024963607 -0.014415573 -0.0072000507 -595.53178 0 661676 -595.53178 -595.53178 -0.0022556344 -0.00021322818 -0.004840306 -0.001713369 -595.53178 0 Loop time of 1.05624 on 1 procs for 639 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.531625658 -595.531779456 -595.531779456 Force two-norm initial, final = 0.386485 1.20698e-05 Force max component initial, final = 0.376316 8.23535e-06 Final line search alpha, max atom move = 1 8.23535e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86996 | 0.86996 | 0.86996 | 0.0 | 82.36 Neigh | 0.045143 | 0.045143 | 0.045143 | 0.0 | 4.27 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 4.40 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.09377 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661676 -595.55388 -595.55388 -62.654592 27.474496 5.8178514 -221.25612 -595.55388 0 661700 -595.55403 -595.55403 -24.971592 -24.695932 -21.900005 -28.318837 -595.55403 0 661800 -595.55405 -595.55405 -0.48137628 -0.54151367 0.45299082 -1.355606 -595.55405 0 661900 -595.55405 -595.55405 -0.43245806 -1.0290284 -0.24226013 -0.026085654 -595.55405 0 662000 -595.55405 -595.55405 0.11919598 0.090604567 -0.51819717 0.78518055 -595.55405 0 662100 -595.55405 -595.55405 0.033878383 -0.093432811 0.19489399 0.00017396755 -595.55405 0 662200 -595.55405 -595.55405 -0.0012830272 -0.0011360929 -0.00080477045 -0.0019082183 -595.55405 0 662300 -595.55405 -595.55405 -2.0845986e-07 -3.3387148e-06 -4.0365921e-06 6.7499273e-06 -595.55405 0 662353 -595.55405 -595.55405 2.2136401e-06 1.7667514e-06 2.9812477e-06 1.8929211e-06 -595.55405 0 Loop time of 1.85209 on 1 procs for 677 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.553884088 -595.554047645 -595.554047645 Force two-norm initial, final = 0.389769 7.14012e-09 Force max component initial, final = 0.376449 5.07218e-09 Final line search alpha, max atom move = 1 5.07218e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 73.44 Neigh | 0.21576 | 0.21576 | 0.21576 | 0.0 | 11.65 Comm | 0.060484 | 0.060484 | 0.060484 | 0.0 | 3.27 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.04 Other | | 0.2147 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662353 -595.61763 -595.61763 -197.72566 74.106493 -9.8239621 -657.45952 -595.61763 0 662400 -595.61898 -595.61898 -10.409795 1.8442567 -32.94475 -0.12889279 -595.61898 0 662500 -595.61906 -595.61906 1.0697379 2.8599392 -0.647236 0.99651046 -595.61906 0 662600 -595.61906 -595.61906 0.32235755 1.3491621 -0.25658841 -0.12550105 -595.61906 0 662700 -595.61906 -595.61906 -0.25153697 0.3736846 -0.73722618 -0.39106935 -595.61906 0 662800 -595.61906 -595.61906 0.074365193 0.055100787 0.10408054 0.063914257 -595.61906 0 662900 -595.61906 -595.61906 -0.0048111096 -0.0019977106 -0.0046009688 -0.0078346493 -595.61906 0 662947 -595.61906 -595.61906 -0.00017576354 -0.00035979913 0.00011168401 -0.00027917551 -595.61906 0 Loop time of 1.73028 on 1 procs for 594 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.617626987 -595.619064651 -595.619064651 Force two-norm initial, final = 1.15534 1.15408e-06 Force max component initial, final = 1.11858 6.12077e-07 Final line search alpha, max atom move = 1 6.12077e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 73.11 Neigh | 0.25983 | 0.25983 | 0.25983 | 0.0 | 15.02 Comm | 0.040095 | 0.040095 | 0.040095 | 0.0 | 2.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.04 Other | | 0.1646 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662947 -595.72384 -595.72384 -330.93947 114.31899 -25.780293 -1081.3571 -595.72384 0 663000 -595.72764 -595.72764 15.103636 -18.018588 -43.931237 107.26073 -595.72764 0 663100 -595.7278 -595.7278 4.4884969 6.3374262 4.2147022 2.9133622 -595.7278 0 663200 -595.7278 -595.7278 0.52606509 -0.72643684 2.0837823 0.22084984 -595.7278 0 663300 -595.7278 -595.7278 -0.17160145 -1.1555628 1.1548085 -0.51405011 -595.7278 0 663400 -595.7278 -595.7278 -0.13708872 0.16223531 -0.3195252 -0.25397628 -595.7278 0 663477 -595.7278 -595.7278 0.010509178 0.0038361411 -0.00086345932 0.028554851 -595.7278 0 Loop time of 1.32105 on 1 procs for 530 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.723843117 -595.727802227 -595.727802227 Force two-norm initial, final = 1.89911 5.16537e-05 Force max component initial, final = 1.83958 4.85769e-05 Final line search alpha, max atom move = 1 4.85769e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 76.76 Neigh | 0.1601 | 0.1601 | 0.1601 | 0.0 | 12.12 Comm | 0.058919 | 0.058919 | 0.058919 | 0.0 | 4.46 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.08724 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663477 -595.8737 -595.8737 -476.89751 121.48082 -50.629207 -1501.5441 -595.8737 0 663500 -595.88055 -595.88055 -38.683402 -27.834999 -65.822595 -22.392611 -595.88055 0 663600 -595.88145 -595.88145 -28.475197 0.31185021 -64.44296 -21.294481 -595.88145 0 663700 -595.88146 -595.88146 -1.4719554 -2.2219791 -0.42114339 -1.7727437 -595.88146 0 663800 -595.88147 -595.88147 -0.29384334 -0.271844 -0.17668518 -0.43300082 -595.88147 0 663900 -595.88147 -595.88147 -0.0086713988 -0.039933687 -0.037733949 0.051653439 -595.88147 0 664000 -595.88147 -595.88147 -0.035067244 -0.078523273 -0.055119849 0.02844139 -595.88147 0 664100 -595.88147 -595.88147 -0.024050447 -0.038963708 -0.030132224 -0.0030554088 -595.88147 0 664200 -595.88147 -595.88147 0.00032241964 0.0019044936 -0.00067135936 -0.0002658753 -595.88147 0 664254 -595.88147 -595.88147 -0.0001631575 9.9355862e-05 0.00069756483 -0.0012863932 -595.88147 0 Loop time of 2.20532 on 1 procs for 777 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.873696547 -595.881465093 -595.881465093 Force two-norm initial, final = 2.63183 6.91932e-06 Force max component initial, final = 2.55395 2.18799e-06 Final line search alpha, max atom move = 1 2.18799e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 71.81 Neigh | 0.25411 | 0.25411 | 0.25411 | 0.0 | 11.52 Comm | 0.085943 | 0.085943 | 0.085943 | 0.0 | 3.90 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.2805 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664254 -596.06888 -596.06888 -601.90269 153.63938 -54.297951 -1905.0495 -596.06888 0 664300 -596.08105 -596.08105 -58.188791 -14.974372 -159.83569 0.24368368 -596.08105 0 664400 -596.08164 -596.08164 7.6736387 19.600043 -4.6837136 8.1045871 -596.08164 0 664500 -596.08165 -596.08165 -6.6262801 -18.01469 -5.8760981 4.0119478 -596.08165 0 664600 -596.08165 -596.08165 -1.8044958 -1.2130429 -3.8170391 -0.38340549 -596.08165 0 664700 -596.08165 -596.08165 -0.0029488172 -0.029647034 0.14013863 -0.11933805 -596.08165 0 664800 -596.08165 -596.08165 -0.056730726 -0.12282815 0.039909877 -0.087273908 -596.08165 0 664900 -596.08165 -596.08165 -0.0042858247 -0.08414061 0.075318427 -0.0040352913 -596.08165 0 665000 -596.08165 -596.08165 0.0050644039 0.044424081 -0.024183609 -0.0050472603 -596.08165 0 665081 -596.08165 -596.08165 -0.00044060997 -0.00076477907 -0.00037117533 -0.00018587553 -596.08165 0 Loop time of 1.76849 on 1 procs for 827 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.068875662 -596.08165036 -596.08165036 Force two-norm initial, final = 3.33872 1.60496e-06 Force max component initial, final = 3.23946 1.30002e-06 Final line search alpha, max atom move = 1 1.30002e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3246 | 1.3246 | 1.3246 | 0.0 | 74.90 Neigh | 0.22829 | 0.22829 | 0.22829 | 0.0 | 12.91 Comm | 0.066347 | 0.066347 | 0.066347 | 0.0 | 3.75 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.1482 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665081 -596.31097 -596.31097 -736.40231 162.33659 -72.628969 -2298.9146 -596.31097 0 665100 -596.32725 -596.32725 39.191252 -29.055386 90.148748 56.480393 -596.32725 0 665200 -596.32987 -596.32987 11.616755 71.474342 27.32944 -63.953516 -596.32987 0 665300 -596.32995 -596.32995 4.7292242 8.9002259 11.590344 -6.3028976 -596.32995 0 665400 -596.32996 -596.32996 0.76694765 0.9681821 1.7825731 -0.44991221 -596.32996 0 665500 -596.32996 -596.32996 -0.19492161 0.44573603 -1.4870211 0.45652024 -596.32996 0 665600 -596.32996 -596.32996 -0.010025785 -0.13065941 0.1486326 -0.048050549 -596.32996 0 665634 -596.32996 -596.32996 -0.0052018034 -0.027312387 0.029431669 -0.017724693 -596.32996 0 Loop time of 1.05983 on 1 procs for 553 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.310966909 -596.32995616 -596.32995616 Force two-norm initial, final = 4.02658 0.00012326 Force max component initial, final = 3.90798 5.00145e-05 Final line search alpha, max atom move = 1 5.00145e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71695 | 0.71695 | 0.71695 | 0.0 | 67.65 Neigh | 0.22271 | 0.22271 | 0.22271 | 0.0 | 21.01 Comm | 0.038925 | 0.038925 | 0.038925 | 0.0 | 3.67 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.08051 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665634 -596.60115 -596.60115 -855.34093 162.93476 -75.743738 -2653.2138 -596.60115 0 665700 -596.62644 -596.62644 -19.715526 -34.078345 -6.1261922 -18.942041 -596.62644 0 665800 -596.62717 -596.62717 -0.96496595 0.41682069 0.3187929 -3.6305114 -596.62717 0 665900 -596.62718 -596.62718 0.94939231 1.4369369 3.8109176 -2.3996776 -596.62718 0 666000 -596.62718 -596.62718 -0.43630622 0.51804297 -1.1440066 -0.68295507 -596.62718 0 666100 -596.62718 -596.62718 0.058172762 0.053891064 0.20484923 -0.084222003 -596.62718 0 666200 -596.62718 -596.62718 -0.033496239 0.013868449 -0.11227107 -0.0020860953 -596.62718 0 666300 -596.62718 -596.62718 0.0031946458 0.01048669 0.0063016889 -0.0072044417 -596.62718 0 666400 -596.62718 -596.62718 -8.230973e-05 -6.9625408e-05 -9.3014029e-05 -8.4289752e-05 -596.62718 0 666500 -596.62718 -596.62718 5.5747107e-08 5.0182617e-08 1.3327685e-07 -1.6218142e-08 -596.62718 0 666600 -596.62718 -596.62718 1.5814182e-08 2.2702569e-09 2.2375906e-08 2.2796382e-08 -596.62718 0 666675 -596.62718 -596.62718 -8.5763295e-08 -2.089932e-08 -3.3309671e-07 9.6706141e-08 -596.62718 0 Loop time of 1.9092 on 1 procs for 1041 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.601146029 -596.627182121 -596.627182121 Force two-norm initial, final = 4.64572 6.41059e-10 Force max component initial, final = 4.50853 5.658e-10 Final line search alpha, max atom move = 1 5.658e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 78.40 Neigh | 0.18066 | 0.18066 | 0.18066 | 0.0 | 9.46 Comm | 0.063513 | 0.063513 | 0.063513 | 0.0 | 3.33 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.06 Other | | 0.1669 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666675 -596.93847 -596.93847 -978.63438 144.31845 -83.0041 -2997.2175 -596.93847 0 666700 -596.96804 -596.96804 26.294333 -130.29522 80.617966 128.56026 -596.96804 0 666800 -596.97204 -596.97204 -15.440921 -18.128854 -14.209562 -13.984349 -596.97204 0 666900 -596.97226 -596.97226 2.9311387 10.471456 0.51124391 -2.1892839 -596.97226 0 667000 -596.97227 -596.97227 -0.020472062 0.86718292 1.781869 -2.7104681 -596.97227 0 667100 -596.97227 -596.97227 -1.6299495 -0.41680951 -2.3062163 -2.1668228 -596.97227 0 667200 -596.97227 -596.97227 0.067582247 0.31908775 -0.067315278 -0.049025733 -596.97227 0 667300 -596.97227 -596.97227 0.060452547 0.16693987 0.075925606 -0.061507836 -596.97227 0 667400 -596.97227 -596.97227 0.0030513382 -0.00095283674 -0.004503364 0.014610215 -596.97227 0 667500 -596.97227 -596.97227 -0.0015419887 -0.0020355149 -0.0013093009 -0.0012811503 -596.97227 0 667600 -596.97227 -596.97227 -2.6452029e-07 1.4410651e-06 -5.0436004e-06 2.8089745e-06 -596.97227 0 667700 -596.97227 -596.97227 2.5179268e-08 8.0201536e-07 8.2816519e-09 -7.3475921e-07 -596.97227 0 667745 -596.97227 -596.97227 -2.367912e-09 3.8530727e-09 -1.4393972e-09 -9.5174114e-09 -596.97227 0 Loop time of 2.08052 on 1 procs for 1070 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.938470062 -596.972270218 -596.972270218 Force two-norm initial, final = 5.24329 3.35515e-11 Force max component initial, final = 5.09084 1.61659e-11 Final line search alpha, max atom move = 1 1.61659e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 76.16 Neigh | 0.2391 | 0.2391 | 0.2391 | 0.0 | 11.49 Comm | 0.072649 | 0.072649 | 0.072649 | 0.0 | 3.49 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.05 Other | | 0.1829 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 243 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667745 -597.31855 -597.31855 -1065.5689 106.79326 -65.16659 -3238.3333 -597.31855 0 667800 -597.3568 -597.3568 -128.26241 -172.34839 50.669019 -263.10786 -597.3568 0 667900 -597.35877 -597.35877 -22.308539 7.5438782 -24.942865 -49.526631 -597.35877 0 668000 -597.3589 -597.3589 -0.39254424 -1.5260906 -0.3985678 0.74702565 -597.3589 0 668100 -597.35891 -597.35891 -0.61258799 -0.41510264 -0.29985614 -1.1228052 -597.35891 0 668200 -597.35891 -597.35891 -0.0881383 -0.27466755 -0.29987041 0.31012307 -597.35891 0 668300 -597.35891 -597.35891 -0.52167469 -0.63825294 -0.25020595 -0.67656517 -597.35891 0 668400 -597.35891 -597.35891 -0.11947404 -0.41590003 -0.0062268787 0.063704805 -597.35891 0 668500 -597.35891 -597.35891 -0.1687378 -0.29336363 -0.21580684 0.0029570664 -597.35891 0 668600 -597.35891 -597.35891 -0.00087936394 -0.11176819 -0.012810616 0.12194072 -597.35891 0 668700 -597.35891 -597.35891 -0.008932697 0.05260899 0.013505193 -0.092912274 -597.35891 0 668800 -597.35891 -597.35891 0.018984539 0.076062254 -0.061798187 0.042689549 -597.35891 0 668811 -597.35891 -597.35891 0.0012749131 0.0042505385 -0.0012632902 0.00083749113 -597.35891 0 Loop time of 1.82397 on 1 procs for 1066 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.318553806 -597.358906585 -597.358906585 Force two-norm initial, final = 5.66312 1.20087e-05 Force max component initial, final = 5.49761 7.21147e-06 Final line search alpha, max atom move = 1 7.21147e-06 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3882 | 1.3882 | 1.3882 | 0.0 | 76.11 Neigh | 0.20441 | 0.20441 | 0.20441 | 0.0 | 11.21 Comm | 0.066953 | 0.066953 | 0.066953 | 0.0 | 3.67 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.06 Other | | 0.163 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 195 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668811 -597.72783 -597.72783 -1118.498 40.307335 -35.854564 -3359.9468 -597.72783 0 668900 -597.7713 -597.7713 -31.207968 -63.980952 -5.7580066 -23.884945 -597.7713 0 669000 -597.77215 -597.77215 4.9281822 20.977829 -33.634665 27.441382 -597.77215 0 669100 -597.77218 -597.77218 -1.0922354 -2.440005 -1.238539 0.40183768 -597.77218 0 669200 -597.77219 -597.77219 -0.12051402 -0.3950103 -0.11727453 0.15074278 -597.77219 0 669300 -597.77219 -597.77219 0.1432777 0.60135089 0.023536691 -0.19505448 -597.77219 0 669400 -597.77219 -597.77219 0.1602084 0.078219383 0.3277347 0.074671116 -597.77219 0 669494 -597.77219 -597.77219 0.039945201 -0.015852353 0.097831116 0.037856842 -597.77219 0 Loop time of 2.02881 on 1 procs for 683 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.727827579 -597.772190164 -597.772190164 Force two-norm initial, final = 5.8741 0.00020205 Force max component initial, final = 5.70106 0.000165917 Final line search alpha, max atom move = 1 0.000165917 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 62.14 Neigh | 0.53595 | 0.53595 | 0.53595 | 0.0 | 26.42 Comm | 0.0941 | 0.0941 | 0.0941 | 0.0 | 4.64 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.1369 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 267 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669494 -598.1423 -598.1423 -1120.002 -56.316369 -12.739111 -3290.9506 -598.1423 0 669500 -598.17115 -598.17115 78.984957 186.49236 152.48853 -102.02602 -598.17115 0 669600 -598.18487 -598.18487 -20.492197 -30.104248 -23.190518 -8.1818244 -598.18487 0 669700 -598.18532 -598.18532 13.018239 30.891648 12.99669 -4.8336217 -598.18532 0 669800 -598.18533 -598.18533 -1.1010875 0.72674213 -1.3171198 -2.7128849 -598.18533 0 669900 -598.18533 -598.18533 -1.2523684 -2.1751509 -0.42259772 -1.1593565 -598.18533 0 670000 -598.18533 -598.18533 0.34738778 0.22215023 0.2905205 0.52949263 -598.18533 0 670100 -598.18533 -598.18533 -0.12021558 -0.1568836 -0.23363466 0.029871509 -598.18533 0 670200 -598.18533 -598.18533 -0.26335664 -0.20238207 -0.16683017 -0.42085768 -598.18533 0 670300 -598.18533 -598.18533 -0.016329869 0.0066364914 -0.012642188 -0.04298391 -598.18533 0 670400 -598.18533 -598.18533 -0.073665684 -0.028630472 -0.12253204 -0.069834541 -598.18533 0 670500 -598.18533 -598.18533 -0.012747363 -0.024346431 -0.014510995 0.0006153374 -598.18533 0 670600 -598.18533 -598.18533 -0.0030554022 0.0046583233 0.0074649971 -0.021289527 -598.18533 0 670700 -598.18533 -598.18533 -0.0001072008 -0.00011607516 1.827318e-05 -0.00022380041 -598.18533 0 670800 -598.18533 -598.18533 -7.3598112e-06 -3.5331177e-06 -4.0708519e-06 -1.4475464e-05 -598.18533 0 670893 -598.18533 -598.18533 3.0140768e-09 7.6542332e-09 1.3254743e-08 -1.1866746e-08 -598.18533 0 Loop time of 3.06102 on 1 procs for 1399 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.142301849 -598.185332158 -598.185332158 Force two-norm initial, final = 5.75455 5.07224e-11 Force max component initial, final = 5.58099 2.24676e-11 Final line search alpha, max atom move = 1 2.24676e-11 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3723 | 2.3723 | 2.3723 | 0.0 | 77.50 Neigh | 0.26758 | 0.26758 | 0.26758 | 0.0 | 8.74 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 3.87 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 0.06 Other | | 0.3005 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670893 -598.5216 -598.5216 -1010.994 -188.0339 81.20979 -2926.1578 -598.5216 0 670900 -598.54446 -598.54446 291.01272 216.32679 142.86246 513.8489 -598.54446 0 671000 -598.5553 -598.5553 -101.71821 -64.906005 -10.229686 -230.01894 -598.5553 0 671100 -598.55546 -598.55546 -10.275616 -17.550074 -29.832362 16.555588 -598.55546 0 671200 -598.55547 -598.55547 12.956326 5.7705464 14.615228 18.483205 -598.55547 0 671300 -598.55547 -598.55547 -0.3015024 -0.22494721 -0.28977355 -0.38978645 -598.55547 0 671400 -598.55547 -598.55547 -0.015493646 -0.298167 -0.049394211 0.30108027 -598.55547 0 671500 -598.55547 -598.55547 0.015826333 0.0028135647 0.023493278 0.021172157 -598.55547 0 671505 -598.55547 -598.55547 -0.0027466343 0.00077901657 -0.0099376574 0.00091873799 -598.55547 0 Loop time of 1.47343 on 1 procs for 612 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.521596908 -598.555469638 -598.555469638 Force two-norm initial, final = 5.12791 4.55021e-05 Force max component initial, final = 4.9598 1.68369e-05 Final line search alpha, max atom move = 1 1.68369e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 70.98 Neigh | 0.25266 | 0.25266 | 0.25266 | 0.0 | 17.15 Comm | 0.051446 | 0.051446 | 0.051446 | 0.0 | 3.49 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.05 Other | | 0.1226 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671505 -598.8102 -598.8102 -752.74562 -319.64243 199.56831 -2138.1627 -598.8102 0 671600 -598.82827 -598.82827 1.2642938 -85.157761 76.001708 12.948934 -598.82827 0 671700 -598.82835 -598.82835 -1.1173362 -1.2801526 -2.2095141 0.13765814 -598.82835 0 671800 -598.82836 -598.82836 -0.16082269 2.9261835 -0.35015277 -3.0584988 -598.82836 0 671900 -598.82836 -598.82836 0.002355504 -0.010539711 0.058207572 -0.040601349 -598.82836 0 672000 -598.82836 -598.82836 -0.092007756 -0.055025515 -0.11557306 -0.1054247 -598.82836 0 672094 -598.82836 -598.82836 -0.03131519 -0.025247117 -0.042142056 -0.026556397 -598.82836 0 Loop time of 1.65922 on 1 procs for 589 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.810201262 -598.828356665 -598.828356665 Force two-norm initial, final = 3.79601 9.9152e-05 Force max component initial, final = 3.62256 7.13733e-05 Final line search alpha, max atom move = 1 7.13733e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 68.06 Neigh | 0.33851 | 0.33851 | 0.33851 | 0.0 | 20.40 Comm | 0.064919 | 0.064919 | 0.064919 | 0.0 | 3.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.04 Other | | 0.1257 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672094 -598.95318 -598.95318 -357.93787 -430.10749 359.5212 -1003.2273 -598.95318 0 672100 -598.9559 -598.9559 -156.09236 -226.00259 -105.64849 -136.62601 -598.9559 0 672200 -598.95716 -598.95716 -1.6733895 -24.776508 -7.8368829 27.593222 -598.95716 0 672300 -598.95717 -598.95717 -0.35580077 0.81557139 -0.69301807 -1.1899556 -598.95717 0 672400 -598.95718 -598.95718 0.32681464 0.30328216 0.21929722 0.45786456 -598.95718 0 672500 -598.95718 -598.95718 -0.37538081 -1.0574712 0.2273564 -0.29602763 -598.95718 0 672600 -598.95718 -598.95718 -0.1356824 -0.19504365 0.0294108 -0.24141435 -598.95718 0 672700 -598.95718 -598.95718 0.023750122 0.10720564 0.042015811 -0.077971087 -598.95718 0 672800 -598.95718 -598.95718 0.0061175478 0.067386002 -0.075674012 0.026640654 -598.95718 0 672900 -598.95718 -598.95718 5.5898539e-05 8.9273417e-05 -0.00013748153 0.00021590373 -598.95718 0 673000 -598.95718 -598.95718 4.6721429e-06 -2.3471921e-05 1.7779484e-05 1.9708865e-05 -598.95718 0 673100 -598.95718 -598.95718 1.630632e-08 -4.6336327e-07 -1.7077165e-06 2.2199988e-06 -598.95718 0 673161 -598.95718 -598.95718 -1.0865083e-07 -1.0773666e-07 -2.9208089e-07 7.3865072e-08 -598.95718 0 Loop time of 2.32359 on 1 procs for 1067 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.953175444 -598.957175895 -598.957175895 Force two-norm initial, final = 1.99788 5.4399e-10 Force max component initial, final = 1.69917 4.94579e-10 Final line search alpha, max atom move = 1 4.94579e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7977 | 1.7977 | 1.7977 | 0.0 | 77.37 Neigh | 0.20653 | 0.20653 | 0.20653 | 0.0 | 8.89 Comm | 0.091701 | 0.091701 | 0.091701 | 0.0 | 3.95 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.06 Other | | 0.2261 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673161 -598.9285 -598.9285 67.142204 -538.53826 483.31774 256.64714 -598.9285 0 673200 -598.92885 -598.92885 -0.19522185 -1.92129 2.1740667 -0.8384422 -598.92885 0 673300 -598.92887 -598.92887 -0.45401889 -1.3729025 -0.82293988 0.8337857 -598.92887 0 673400 -598.92887 -598.92887 -0.00032190029 0.017787766 -0.029380241 0.010626774 -598.92887 0 673500 -598.92887 -598.92887 -0.018970166 0.01860866 -0.066010354 -0.0095088046 -598.92887 0 673600 -598.92887 -598.92887 -0.00044307565 -0.0017374122 -0.00043874509 0.00084693037 -598.92887 0 673700 -598.92887 -598.92887 0.00029390563 0.0005166597 -3.9449778e-05 0.00040450696 -598.92887 0 673779 -598.92887 -598.92887 -2.4073619e-07 -2.0042945e-06 2.1977793e-05 -2.0695707e-05 -598.92887 0 Loop time of 1.17647 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.928501121 -598.928873487 -598.928873487 Force two-norm initial, final = 1.30525 5.22945e-08 Force max component initial, final = 0.911996 3.72147e-08 Final line search alpha, max atom move = 1 3.72147e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91441 | 0.91441 | 0.91441 | 0.0 | 77.72 Neigh | 0.095606 | 0.095606 | 0.095606 | 0.0 | 8.13 Comm | 0.043239 | 0.043239 | 0.043239 | 0.0 | 3.68 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1223 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673779 -598.76386 -598.76386 457.51495 -579.13374 581.10488 1370.5737 -598.76386 0 673800 -598.76978 -598.76978 -260.87614 -93.364715 -388.92625 -300.33744 -598.76978 0 673900 -598.77069 -598.77069 2.3013688 1.656564 2.6786479 2.5688947 -598.77069 0 674000 -598.7707 -598.7707 0.50862635 0.43479999 0.69491604 0.39616302 -598.7707 0 674100 -598.7707 -598.7707 0.02359192 -0.34832683 -0.11873952 0.53784211 -598.7707 0 674200 -598.7707 -598.7707 0.00041881009 -0.0047159107 0.0096270262 -0.0036546852 -598.7707 0 674255 -598.7707 -598.7707 -1.1050607e-05 0.00019560633 -5.3697623e-05 -0.00017506053 -598.7707 0 Loop time of 1.25151 on 1 procs for 476 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.763857374 -598.77070032 -598.77070032 Force two-norm initial, final = 2.77385 6.8437e-07 Force max component initial, final = 2.32108 3.31382e-07 Final line search alpha, max atom move = 1 3.31382e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83508 | 0.83508 | 0.83508 | 0.0 | 66.73 Neigh | 0.2477 | 0.2477 | 0.2477 | 0.0 | 19.79 Comm | 0.052889 | 0.052889 | 0.052889 | 0.0 | 4.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.1151 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674255 -598.5179 -598.5179 749.61521 -530.45759 613.78451 2165.5187 -598.5179 0 674300 -598.53265 -598.53265 -44.151905 -143.96934 -8.5959774 20.109603 -598.53265 0 674400 -598.5334 -598.5334 -5.9470534 -7.5426625 -8.6525403 -1.6459575 -598.5334 0 674500 -598.53343 -598.53343 -2.2817282 -1.4783187 -2.7308143 -2.6360516 -598.53343 0 674600 -598.53343 -598.53343 0.035565773 -0.26618861 -0.0062325556 0.37911848 -598.53343 0 674700 -598.53343 -598.53343 -0.0010839637 -0.00072705745 -0.00091617887 -0.0016086548 -598.53343 0 674800 -598.53343 -598.53343 -0.00022171755 -0.00046894476 0.0002670771 -0.00046328498 -598.53343 0 674900 -598.53343 -598.53343 0.00013038065 0.0002285607 5.5522318e-05 0.00010705893 -598.53343 0 675000 -598.53343 -598.53343 7.0287528e-09 -7.1034217e-09 3.5048461e-08 -6.8587813e-09 -598.53343 0 675022 -598.53343 -598.53343 1.8195392e-07 6.8435479e-08 5.8876669e-07 -1.1134039e-07 -598.53343 0 Loop time of 1.81257 on 1 procs for 767 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.517899466 -598.533427871 -598.533427871 Force two-norm initial, final = 4.02795 1.03289e-09 Force max component initial, final = 3.66795 9.97411e-10 Final line search alpha, max atom move = 1 9.97411e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3241 | 1.3241 | 1.3241 | 0.0 | 73.05 Neigh | 0.21519 | 0.21519 | 0.21519 | 0.0 | 11.87 Comm | 0.071272 | 0.071272 | 0.071272 | 0.0 | 3.93 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.2009 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675022 -598.24635 -598.24635 835.8402 -512.05008 580.63862 2438.9321 -598.24635 0 675100 -598.26569 -598.26569 14.661281 -24.444911 20.378669 48.050086 -598.26569 0 675200 -598.26594 -598.26594 0.5261206 2.5373966 -2.9102085 1.9511737 -598.26594 0 675300 -598.26597 -598.26597 -0.53454252 -0.43314843 -0.45987786 -0.71060127 -598.26597 0 675400 -598.26597 -598.26597 -0.050861592 0.087870055 0.083230089 -0.32368492 -598.26597 0 675500 -598.26597 -598.26597 -0.012893183 0.0080944915 -0.052749548 0.0059755067 -598.26597 0 675600 -598.26597 -598.26597 -0.010394397 -0.021589136 0.0034895653 -0.01308362 -598.26597 0 675700 -598.26597 -598.26597 -0.0013940535 -0.001053901 -0.00080521341 -0.0023230462 -598.26597 0 675800 -598.26597 -598.26597 -1.0277126e-06 4.0289632e-05 2.4331019e-05 -6.7703789e-05 -598.26597 0 675900 -598.26597 -598.26597 9.0086433e-09 1.8158023e-08 7.4168452e-09 1.4510623e-09 -598.26597 0 675950 -598.26597 -598.26597 -2.4036607e-08 -3.3939405e-08 -4.4788948e-08 6.6185331e-09 -598.26597 0 Loop time of 2.15499 on 1 procs for 928 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.246348268 -598.265967027 -598.265967027 Force two-norm initial, final = 4.4649 1.04753e-10 Force max component initial, final = 4.1322 7.59013e-11 Final line search alpha, max atom move = 1 7.59013e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5905 | 1.5905 | 1.5905 | 0.0 | 73.81 Neigh | 0.28505 | 0.28505 | 0.28505 | 0.0 | 13.23 Comm | 0.08288 | 0.08288 | 0.08288 | 0.0 | 3.85 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.05 Other | | 0.1951 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675950 -597.98519 -597.98519 838.59783 -429.93218 514.96303 2430.7626 -597.98519 0 676000 -598.00348 -598.00348 -70.173098 -104.98157 154.79742 -260.33515 -598.00348 0 676100 -598.00431 -598.00431 -2.7600884 -15.357019 14.403936 -7.3271816 -598.00431 0 676200 -598.00435 -598.00435 -1.7018249 -3.0730601 -0.82177845 -1.2106361 -598.00435 0 676300 -598.00435 -598.00435 -0.013469533 -1.3996666 1.0878952 0.2713628 -598.00435 0 676400 -598.00435 -598.00435 0.097548091 -1.0023179 1.2743267 0.02063554 -598.00435 0 676500 -598.00435 -598.00435 -0.31094657 -0.46628887 -0.34856478 -0.11798606 -598.00435 0 676600 -598.00435 -598.00435 -0.12390113 -0.12555141 -0.12983511 -0.11631686 -598.00435 0 676648 -598.00435 -598.00435 -0.084449205 -0.017622944 -0.044691022 -0.19103365 -598.00435 0 Loop time of 1.91472 on 1 procs for 698 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.985191452 -598.004351954 -598.004351954 Force two-norm initial, final = 4.40072 0.000445912 Force max component initial, final = 4.11965 0.000323748 Final line search alpha, max atom move = 1 0.000323748 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4525 | 1.4525 | 1.4525 | 0.0 | 75.86 Neigh | 0.23078 | 0.23078 | 0.23078 | 0.0 | 12.05 Comm | 0.063957 | 0.063957 | 0.063957 | 0.0 | 3.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.1665 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676648 -597.7552 -597.7552 736.15758 -371.24403 430.70597 2149.0108 -597.7552 0 676700 -597.76979 -597.76979 -41.391876 -38.928403 -72.997534 -12.249692 -597.76979 0 676800 -597.77044 -597.77044 -20.858722 -0.46639183 -9.9469117 -52.162864 -597.77044 0 676900 -597.77046 -597.77046 -0.061172625 1.2410208 -1.1936467 -0.23089193 -597.77046 0 677000 -597.77046 -597.77046 -0.66038083 -0.50644037 -0.55039318 -0.92430895 -597.77046 0 677100 -597.77046 -597.77046 0.1819307 -0.12475595 0.39706767 0.27348037 -597.77046 0 677200 -597.77046 -597.77046 0.024526925 0.031808113 0.051279397 -0.0095067354 -597.77046 0 677300 -597.77046 -597.77046 0.0067887441 0.015667456 0.0061922836 -0.001493507 -597.77046 0 677371 -597.77046 -597.77046 -2.2191269e-06 0.00011962238 -0.00014269235 1.6412592e-05 -597.77046 0 Loop time of 1.18794 on 1 procs for 723 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.755196174 -597.770457494 -597.770457494 Force two-norm initial, final = 3.88305 3.60491e-07 Force max component initial, final = 3.64333 2.41974e-07 Final line search alpha, max atom move = 1 2.41974e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88175 | 0.88175 | 0.88175 | 0.0 | 74.23 Neigh | 0.15412 | 0.15412 | 0.15412 | 0.0 | 12.97 Comm | 0.046246 | 0.046246 | 0.046246 | 0.0 | 3.89 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.1049 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677371 -597.56601 -597.56601 603.17692 -295.63883 331.48265 1773.6869 -597.56601 0 677400 -597.5758 -597.5758 -142.10967 -92.317609 -169.11413 -164.89727 -597.5758 0 677500 -597.57647 -597.57647 -122.17118 -161.25183 -92.701464 -112.56024 -597.57647 0 677600 -597.5765 -597.5765 0.35555791 0.022401917 0.88524958 0.15902223 -597.5765 0 677700 -597.5765 -597.5765 -0.15654563 -0.31150579 -0.18237673 0.024245621 -597.5765 0 677800 -597.5765 -597.5765 -0.07799065 -0.064591346 -0.079853622 -0.089526981 -597.5765 0 677900 -597.5765 -597.5765 0.004504217 -0.0053970563 0.0078770965 0.011032611 -597.5765 0 678000 -597.5765 -597.5765 -0.013780004 -0.013607591 -0.038858019 0.011125599 -597.5765 0 678100 -597.5765 -597.5765 -0.00016889656 -0.00036513173 0.00075073668 -0.00089229462 -597.5765 0 678200 -597.5765 -597.5765 -2.5317701e-06 -2.166694e-06 -2.882639e-06 -2.5459773e-06 -597.5765 0 678300 -597.5765 -597.5765 3.2923873e-08 4.4705289e-08 3.2339552e-08 2.1726778e-08 -597.5765 0 678337 -597.5765 -597.5765 -3.566619e-08 -1.1617266e-09 -1.1200067e-07 6.1638287e-09 -597.5765 0 Loop time of 2.49936 on 1 procs for 966 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.566009997 -597.576503117 -597.576503117 Force two-norm initial, final = 3.19528 1.90794e-10 Force max component initial, final = 3.00791 1.89978e-10 Final line search alpha, max atom move = 1 1.89978e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7843 | 1.7843 | 1.7843 | 0.0 | 71.39 Neigh | 0.33337 | 0.33337 | 0.33337 | 0.0 | 13.34 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 5.48 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.04 Other | | 0.2435 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678337 -597.42267 -597.42267 469.0243 -218.74358 253.12876 1372.6877 -597.42267 0 678400 -597.42868 -597.42868 -15.176931 -15.722785 -14.218153 -15.589855 -597.42868 0 678500 -597.42886 -597.42886 -1.7885658 -2.5370112 -1.1519585 -1.6767277 -597.42886 0 678600 -597.42886 -597.42886 0.035200862 0.0034690761 1.1412119 -1.0390783 -597.42886 0 678700 -597.42886 -597.42886 -0.016689706 0.01322566 -0.094875484 0.031580705 -597.42886 0 678800 -597.42886 -597.42886 -0.12075412 -0.086813691 -0.18886642 -0.086582241 -597.42886 0 678900 -597.42886 -597.42886 -0.0438578 0.018422137 -0.099540143 -0.050455394 -597.42886 0 679000 -597.42886 -597.42886 -0.030845057 -0.047516395 -0.082607584 0.037588807 -597.42886 0 679100 -597.42886 -597.42886 -0.12878005 -0.23810615 0.069586005 -0.21782002 -597.42886 0 679200 -597.42886 -597.42886 -0.0002282523 -0.00040176689 -0.0001645898 -0.0001184002 -597.42886 0 679300 -597.42886 -597.42886 2.7282037e-05 3.4900135e-05 -2.3875773e-05 7.0821749e-05 -597.42886 0 679400 -597.42886 -597.42886 8.0446689e-07 2.0513616e-06 -1.3746998e-06 1.7367389e-06 -597.42886 0 679500 -597.42886 -597.42886 -4.1947471e-08 -6.0586243e-08 -3.2659104e-08 -3.2597068e-08 -597.42886 0 679516 -597.42886 -597.42886 -1.3103357e-08 1.9789625e-09 -9.9746938e-09 -3.1314339e-08 -597.42886 0 Loop time of 2.10033 on 1 procs for 1179 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.422671947 -597.428861708 -597.428861708 Force two-norm initial, final = 2.46702 6.67255e-11 Force max component initial, final = 2.32846 5.3117e-11 Final line search alpha, max atom move = 1 5.3117e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6591 | 1.6591 | 1.6591 | 0.0 | 78.99 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 7.40 Comm | 0.070424 | 0.070424 | 0.070424 | 0.0 | 3.35 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.06 Other | | 0.2139 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679516 -597.32742 -597.32742 309.05477 -159.10592 167.97078 918.29945 -597.32742 0 679600 -597.33013 -597.33013 -7.4124595 1.7763161 -1.8411996 -22.172495 -597.33013 0 679700 -597.3302 -597.3302 -2.3192795 -4.9422108 -3.7047872 1.6891593 -597.3302 0 679800 -597.3302 -597.3302 -0.062048177 -0.1498129 0.30018205 -0.33651369 -597.3302 0 679900 -597.3302 -597.3302 -0.027018064 0.019503979 -0.41985442 0.31929625 -597.3302 0 680000 -597.3302 -597.3302 0.0049044734 0.021340484 0.0040940352 -0.010721099 -597.3302 0 680100 -597.3302 -597.3302 -0.008357882 -0.028460325 -0.0078554098 0.011242089 -597.3302 0 680171 -597.3302 -597.3302 0.0013237436 0.001726891 -0.0039625825 0.0062069224 -597.3302 0 Loop time of 1.133 on 1 procs for 655 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.327417552 -597.330200942 -597.330200942 Force two-norm initial, final = 1.65278 1.80025e-05 Force max component initial, final = 1.55799 1.05306e-05 Final line search alpha, max atom move = 1 1.05306e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81619 | 0.81619 | 0.81619 | 0.0 | 72.04 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 15.04 Comm | 0.040135 | 0.040135 | 0.040135 | 0.0 | 3.54 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.06 Other | | 0.1054 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680171 -597.28103 -597.28103 155.75126 -67.007982 79.687737 454.57402 -597.28103 0 680200 -597.28166 -597.28166 5.9298259 6.9592539 5.6442021 5.1860215 -597.28166 0 680300 -597.28171 -597.28171 -2.3857505 -8.2973028 1.5378455 -0.39779429 -597.28171 0 680400 -597.28172 -597.28172 0.13019455 0.2849393 -0.092488401 0.19813274 -597.28172 0 680490 -597.28172 -597.28172 0.074665762 -0.018227696 0.13774764 0.10447734 -597.28172 0 Loop time of 1.0611 on 1 procs for 319 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.281028791 -597.281716573 -597.281716573 Force two-norm initial, final = 0.813904 0.000336967 Force max component initial, final = 0.771336 0.000233749 Final line search alpha, max atom move = 1 0.000233749 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80801 | 0.80801 | 0.80801 | 0.0 | 76.15 Neigh | 0.10398 | 0.10398 | 0.10398 | 0.0 | 9.80 Comm | 0.047819 | 0.047819 | 0.047819 | 0.0 | 4.51 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.03 Other | | 0.1009 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680490 -597.28335 -597.28335 -3.7564099 1.6671881 -1.6314226 -11.304995 -597.28335 0 680500 -597.28335 -597.28335 -0.87587673 -5.5269364 0.28363521 2.615671 -597.28335 0 680600 -597.28335 -597.28335 -0.00035480347 0.039454042 -0.19357942 0.15306097 -597.28335 0 680700 -597.28335 -597.28335 0.00085201554 0.00069625533 0.00092614192 0.00093364936 -597.28335 0 680789 -597.28335 -597.28335 -2.8857052e-06 -1.5855168e-05 9.3741584e-06 -2.176106e-06 -597.28335 0 Loop time of 0.909903 on 1 procs for 299 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.283345883 -597.283346254 -597.283346254 Force two-norm initial, final = 0.0200189 4.71522e-08 Force max component initial, final = 0.019184 2.69053e-08 Final line search alpha, max atom move = 1 2.69053e-08 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78319 | 0.78319 | 0.78319 | 0.0 | 86.07 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.45 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 2.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.04 Other | | 0.09537 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680789 -597.33454 -597.33454 -162.50161 70.544478 -83.568771 -474.48054 -597.33454 0 680800 -597.33515 -597.33515 -73.136973 -69.567032 -111.78245 -38.061437 -597.33515 0 680900 -597.33528 -597.33528 0.96287308 -3.6804117 -0.65967299 7.2287039 -597.33528 0 681000 -597.33529 -597.33529 -0.11803724 -1.3800976 1.1324845 -0.10649864 -597.33529 0 681100 -597.33529 -597.33529 0.15798641 0.40636254 0.048889355 0.018707328 -597.33529 0 681200 -597.33529 -597.33529 0.00027702495 -0.0075302847 0.00026845995 0.0080928996 -597.33529 0 681300 -597.33529 -597.33529 8.8234642e-05 0.00011697277 0.00034294746 -0.00019521631 -597.33529 0 681385 -597.33529 -597.33529 3.4411934e-06 3.6842586e-05 -5.8715967e-05 3.219696e-05 -597.33529 0 Loop time of 1.88937 on 1 procs for 596 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.334541206 -597.335289435 -597.335289435 Force two-norm initial, final = 0.848669 1.30203e-07 Force max component initial, final = 0.805167 9.96312e-08 Final line search alpha, max atom move = 1 9.96312e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 77.65 Neigh | 0.16274 | 0.16274 | 0.16274 | 0.0 | 8.61 Comm | 0.06878 | 0.06878 | 0.06878 | 0.0 | 3.64 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.1899 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681385 -597.43438 -597.43438 -286.75887 165.45236 -146.75451 -878.97445 -597.43438 0 681400 -597.43665 -597.43665 96.064281 93.977081 25.872255 168.34351 -597.43665 0 681500 -597.43714 -597.43714 4.2414801 -1.8551065 8.9021523 5.6773946 -597.43714 0 681600 -597.43717 -597.43717 -0.25640892 1.1162526 -1.5556191 -0.32986025 -597.43717 0 681700 -597.43717 -597.43717 0.10753566 0.067978498 0.13350159 0.1211269 -597.43717 0 681800 -597.43717 -597.43717 0.10200977 0.088475303 0.041268244 0.17628575 -597.43717 0 681900 -597.43717 -597.43717 0.0016105684 -0.00034636054 0.0062953615 -0.0011172957 -597.43717 0 682000 -597.43717 -597.43717 5.2929059e-06 2.5556398e-06 1.3481665e-06 1.1974911e-05 -597.43717 0 682039 -597.43717 -597.43717 -1.1437022e-06 4.1299834e-07 -1.1767593e-06 -2.6673455e-06 -597.43717 0 Loop time of 1.49508 on 1 procs for 654 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.434379186 -597.437166417 -597.437166417 Force two-norm initial, final = 1.58281 9.42056e-09 Force max component initial, final = 1.49146 4.52606e-09 Final line search alpha, max atom move = 1 4.52606e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 72.89 Neigh | 0.15889 | 0.15889 | 0.15889 | 0.0 | 10.63 Comm | 0.061794 | 0.061794 | 0.061794 | 0.0 | 4.13 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.05 Other | | 0.1837 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682039 -597.5821 -597.5821 -422.52499 205.66565 -213.24866 -1259.9919 -597.5821 0 682100 -597.58785 -597.58785 21.737822 169.72468 23.231155 -127.74237 -597.58785 0 682200 -597.58804 -597.58804 -7.015744 -3.7092084 2.3651773 -19.703201 -597.58804 0 682300 -597.58805 -597.58805 -0.81748566 -0.66034472 0.68150219 -2.4736145 -597.58805 0 682400 -597.58805 -597.58805 -1.9100705 -3.4456796 -0.5501755 -1.7343564 -597.58805 0 682500 -597.58805 -597.58805 0.030932058 0.070978371 0.014805679 0.0070121232 -597.58805 0 682600 -597.58805 -597.58805 0.012713093 0.023808138 0.026612934 -0.012281793 -597.58805 0 682700 -597.58805 -597.58805 0.00011201052 0.00053778744 -2.7851593e-06 -0.00019897073 -597.58805 0 682705 -597.58805 -597.58805 -0.00089853823 -0.00067424424 -0.0017720582 -0.00024931226 -597.58805 0 Loop time of 1.55583 on 1 procs for 666 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.582095189 -597.588048284 -597.588048284 Force two-norm initial, final = 2.26284 3.82118e-06 Force max component initial, final = 2.1377 3.00594e-06 Final line search alpha, max atom move = 1 3.00594e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 68.82 Neigh | 0.27048 | 0.27048 | 0.27048 | 0.0 | 17.38 Comm | 0.068115 | 0.068115 | 0.068115 | 0.0 | 4.38 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1455 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682705 -597.7747 -597.7747 -561.08482 272.34322 -307.7661 -1647.8316 -597.7747 0 682800 -597.78465 -597.78465 -10.808486 -38.40776 -6.361256 12.343558 -597.78465 0 682900 -597.78477 -597.78477 5.5952924 5.1346999 13.719434 -2.0682568 -597.78477 0 683000 -597.78477 -597.78477 -0.94699263 2.8555598 -0.40268179 -5.2938559 -597.78477 0 683100 -597.78477 -597.78477 0.1334616 0.083030576 0.061649961 0.25570426 -597.78477 0 683200 -597.78477 -597.78477 0.059891487 0.083755807 0.065473563 0.030445092 -597.78477 0 683268 -597.78477 -597.78477 -0.02011251 -0.038043391 -0.037962614 0.015668476 -597.78477 0 Loop time of 1.16319 on 1 procs for 563 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.774701772 -597.784774889 -597.784774889 Force two-norm initial, final = 2.9652 0.000156024 Force max component initial, final = 2.79516 6.45118e-05 Final line search alpha, max atom move = 1 6.45118e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80625 | 0.80625 | 0.80625 | 0.0 | 69.31 Neigh | 0.20525 | 0.20525 | 0.20525 | 0.0 | 17.65 Comm | 0.046268 | 0.046268 | 0.046268 | 0.0 | 3.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.1046 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52145 ave 52145 max 52145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52145 Ave neighs/atom = 449.526 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683268 -598.00663 -598.00663 -671.34702 325.0104 -383.82107 -1955.2304 -598.00663 0 683300 -598.02004 -598.02004 258.53263 371.33088 352.16465 52.102353 -598.02004 0 683400 -598.02091 -598.02091 -3.5012656 -7.9133435 -3.8866352 1.2961819 -598.02091 0 683500 -598.02095 -598.02095 -0.25682543 -0.1242815 -0.36180039 -0.28439441 -598.02095 0 683600 -598.02095 -598.02095 -1.257464 -1.2906143 -4.5799946 2.0982171 -598.02095 0 683700 -598.02095 -598.02095 0.058212097 0.14245303 -0.084155476 0.11633874 -598.02095 0 683800 -598.02095 -598.02095 -0.10850858 -0.20324807 -0.048077663 -0.074200018 -598.02095 0 683900 -598.02095 -598.02095 0.045494384 0.017970933 0.0060965351 0.11241569 -598.02095 0 684000 -598.02095 -598.02095 -5.5855462e-05 0.00025857292 0.00097026776 -0.0013964071 -598.02095 0 684100 -598.02095 -598.02095 -3.1113891e-07 -1.7623021e-06 -1.9101407e-06 2.739026e-06 -598.02095 0 684200 -598.02095 -598.02095 -6.9886681e-09 -6.4751777e-08 3.7384516e-08 6.4012562e-09 -598.02095 0 684256 -598.02095 -598.02095 -6.1068905e-09 -1.0691087e-08 -1.1835918e-08 4.206334e-09 -598.02095 0 Loop time of 1.923 on 1 procs for 988 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.006633974 -598.020952927 -598.020952927 Force two-norm initial, final = 3.52368 3.3978e-11 Force max component initial, final = 3.31576 2.00668e-11 Final line search alpha, max atom move = 1 2.00668e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 76.16 Neigh | 0.19636 | 0.19636 | 0.19636 | 0.0 | 10.21 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 3.44 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.06 Other | | 0.1946 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684256 -598.2667 -598.2667 -758.57826 375.21293 -465.26146 -2185.6863 -598.2667 0 684300 -598.28361 -598.28361 4.3191125 -16.817887 45.262388 -15.487164 -598.28361 0 684400 -598.28436 -598.28436 11.296934 58.754226 -0.3656834 -24.497739 -598.28436 0 684500 -598.28442 -598.28442 1.9377562 3.5249642 1.2905466 0.99775789 -598.28442 0 684600 -598.28443 -598.28443 2.8510403 1.1281262 1.1720193 6.2529753 -598.28443 0 684700 -598.28443 -598.28443 0.07475843 0.34408351 0.27698236 -0.39679058 -598.28443 0 684800 -598.28443 -598.28443 0.082755983 0.056583035 0.017076327 0.17460859 -598.28443 0 684900 -598.28443 -598.28443 -0.046333591 -0.075036381 -0.048445423 -0.015518968 -598.28443 0 685000 -598.28443 -598.28443 -0.0011857721 -0.0012308786 -0.0011649935 -0.0011614441 -598.28443 0 685100 -598.28443 -598.28443 -6.1909984e-06 1.3269333e-05 5.2914257e-05 -8.4756585e-05 -598.28443 0 685193 -598.28443 -598.28443 -4.0403193e-08 -2.0027974e-07 1.2577205e-07 -4.6701889e-08 -598.28443 0 Loop time of 2.28079 on 1 procs for 937 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.266698658 -598.284425615 -598.284425615 Force two-norm initial, final = 3.95029 4.57303e-10 Force max component initial, final = 3.70547 3.39389e-10 Final line search alpha, max atom move = 1 3.39389e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5983 | 1.5983 | 1.5983 | 0.0 | 70.07 Neigh | 0.39667 | 0.39667 | 0.39667 | 0.0 | 17.39 Comm | 0.096346 | 0.096346 | 0.096346 | 0.0 | 4.22 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.1882 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 198 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685193 -598.53437 -598.53437 -733.52681 448.24962 -504.43749 -2144.3926 -598.53437 0 685200 -598.54644 -598.54644 -49.744655 -110.93521 -122.16305 83.864297 -598.54644 0 685300 -598.55221 -598.55221 -145.02756 -187.27855 -127.15273 -120.65141 -598.55221 0 685400 -598.55225 -598.55225 -1.1725644 -2.2193783 1.2600953 -2.5584101 -598.55225 0 685500 -598.55225 -598.55225 -3.00989 -3.2514978 -5.2407051 -0.53746701 -598.55225 0 685600 -598.55225 -598.55225 -0.12039985 -0.13505371 -0.053796499 -0.17234936 -598.55225 0 685666 -598.55225 -598.55225 -0.017389328 -0.088248835 -0.033697499 0.06977835 -598.55225 0 Loop time of 0.905573 on 1 procs for 473 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.534373897 -598.552250065 -598.552250065 Force two-norm initial, final = 3.92183 0.000216667 Force max component initial, final = 3.63426 0.000149492 Final line search alpha, max atom move = 1 0.000149492 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66508 | 0.66508 | 0.66508 | 0.0 | 73.44 Neigh | 0.13933 | 0.13933 | 0.13933 | 0.0 | 15.39 Comm | 0.031867 | 0.031867 | 0.031867 | 0.0 | 3.52 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.06 Other | | 0.06867 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685666 -598.77369 -598.77369 -655.39523 482.47525 -540.94907 -1907.7119 -598.77369 0 685700 -598.78676 -598.78676 43.631171 96.756847 -7.1752462 41.311911 -598.78676 0 685800 -598.78769 -598.78769 1.3993949 3.3986529 0.60704049 0.19249138 -598.78769 0 685900 -598.7877 -598.7877 0.84389394 2.2100613 0.076563278 0.24505728 -598.7877 0 686000 -598.7877 -598.7877 0.50950302 -0.50187691 1.552433 0.47795299 -598.7877 0 686100 -598.7877 -598.7877 0.08032927 0.017289567 0.16067981 0.063018428 -598.7877 0 686200 -598.7877 -598.7877 0.025221613 -0.048006329 0.070239367 0.0534318 -598.7877 0 686300 -598.7877 -598.7877 0.021007704 0.017414855 0.019010643 0.026597615 -598.7877 0 686400 -598.7877 -598.7877 0.030161839 0.024329871 0.020420158 0.045735487 -598.7877 0 686500 -598.7877 -598.7877 3.2081528e-05 3.4319717e-05 3.6894746e-05 2.503012e-05 -598.7877 0 686596 -598.7877 -598.7877 1.3500318e-06 2.4161806e-06 3.7650292e-07 1.2574118e-06 -598.7877 0 Loop time of 1.53412 on 1 procs for 930 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.773686563 -598.787697179 -598.787697179 Force two-norm initial, final = 3.55437 7.25006e-09 Force max component initial, final = 3.23213 4.09173e-09 Final line search alpha, max atom move = 1 4.09173e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1774 | 1.1774 | 1.1774 | 0.0 | 76.75 Neigh | 0.1519 | 0.1519 | 0.1519 | 0.0 | 9.90 Comm | 0.067567 | 0.067567 | 0.067567 | 0.0 | 4.40 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.136 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686596 -598.93505 -598.93505 -423.79374 510.62205 -534.9373 -1247.066 -598.93505 0 686600 -598.93744 -598.93744 -115.90527 909.54487 339.46192 -1596.7226 -598.93744 0 686700 -598.94118 -598.94118 7.9258346 44.854863 0.072816748 -21.150176 -598.94118 0 686800 -598.94122 -598.94122 0.060996881 2.7667805 1.061868 -3.6456578 -598.94122 0 686900 -598.94122 -598.94122 -0.33862932 -0.84858259 0.02218391 -0.18948926 -598.94122 0 687000 -598.94122 -598.94122 0.011447204 0.091786206 0.0031157016 -0.060560295 -598.94122 0 687095 -598.94122 -598.94122 0.082483821 0.17187146 0.055813385 0.019766615 -598.94122 0 Loop time of 1.23375 on 1 procs for 499 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.935051071 -598.941216846 -598.941216846 Force two-norm initial, final = 2.5167 0.000313466 Force max component initial, final = 2.11226 0.000291009 Final line search alpha, max atom move = 1 0.000291009 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86979 | 0.86979 | 0.86979 | 0.0 | 70.50 Neigh | 0.19639 | 0.19639 | 0.19639 | 0.0 | 15.92 Comm | 0.053506 | 0.053506 | 0.053506 | 0.0 | 4.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.05 Other | | 0.1134 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687095 -598.96231 -598.96231 -52.134098 516.46035 -472.58301 -200.27964 -598.96231 0 687100 -598.96247 -598.96247 -61.632172 -6.0080558 -273.10246 94.214003 -598.96247 0 687200 -598.96258 -598.96258 0.84125742 -0.36991117 1.1942488 1.6994346 -598.96258 0 687300 -598.96258 -598.96258 -0.0050432605 -0.12997084 0.13797711 -0.02313606 -598.96258 0 687400 -598.96258 -598.96258 0.029896391 0.34194012 -0.35328362 0.10103267 -598.96258 0 687500 -598.96258 -598.96258 -0.00031931139 0.0082873298 -0.01355285 0.0043075858 -598.96258 0 687600 -598.96258 -598.96258 3.649846e-05 0.00020828012 -0.00014982587 5.1041131e-05 -598.96258 0 687637 -598.96258 -598.96258 1.1489494e-05 1.3742629e-05 1.9742122e-05 9.8373142e-07 -598.96258 0 Loop time of 1.25868 on 1 procs for 542 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.96230846 -598.962581771 -598.962581771 Force two-norm initial, final = 1.23632 4.09628e-08 Force max component initial, final = 0.874625 3.3437e-08 Final line search alpha, max atom move = 1 3.3437e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91348 | 0.91348 | 0.91348 | 0.0 | 72.57 Neigh | 0.18916 | 0.18916 | 0.18916 | 0.0 | 15.03 Comm | 0.034745 | 0.034745 | 0.034745 | 0.0 | 2.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.05 Other | | 0.1205 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687637 -598.82099 -598.82099 417.04414 467.81492 -359.68314 1143.0006 -598.82099 0 687700 -598.82551 -598.82551 24.941707 -13.366396 77.81251 10.379007 -598.82551 0 687800 -598.82566 -598.82566 3.7922733 -2.4883434 10.977463 2.8877004 -598.82566 0 687900 -598.82567 -598.82567 -0.1592359 0.86150633 0.63724695 -1.976461 -598.82567 0 688000 -598.82567 -598.82567 -0.11717618 -0.13685588 0.081903976 -0.29657664 -598.82567 0 688100 -598.82567 -598.82567 0.055938688 0.077282618 0.048638278 0.041895168 -598.82567 0 688200 -598.82567 -598.82567 0.0051375811 -0.0016990509 0.011405407 0.0057063868 -598.82567 0 688300 -598.82567 -598.82567 0.039593395 0.061644196 0.028269847 0.028866142 -598.82567 0 688400 -598.82567 -598.82567 0.00011509029 0.00029755724 0.00013768898 -8.9975332e-05 -598.82567 0 688500 -598.82567 -598.82567 7.3700175e-06 6.9686681e-06 7.6401405e-06 7.5012439e-06 -598.82567 0 688600 -598.82567 -598.82567 -2.9538886e-09 -2.9773832e-08 3.1618855e-08 -1.0706688e-08 -598.82567 0 688613 -598.82567 -598.82567 -4.2095489e-10 -4.656085e-09 -1.5660269e-09 4.9592473e-09 -598.82567 0 Loop time of 2.42644 on 1 procs for 976 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.820989055 -598.825674792 -598.825674792 Force two-norm initial, final = 2.23665 1.71944e-11 Force max component initial, final = 1.93563 8.39801e-12 Final line search alpha, max atom move = 1 8.39801e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7841 | 1.7841 | 1.7841 | 0.0 | 73.53 Neigh | 0.28409 | 0.28409 | 0.28409 | 0.0 | 11.71 Comm | 0.098338 | 0.098338 | 0.098338 | 0.0 | 4.05 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.05 Other | | 0.2584 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688613 -598.52539 -598.52539 878.31294 371.47131 -228.48371 2491.9512 -598.52539 0 688700 -598.54584 -598.54584 7.5901165 7.0412919 12.513814 3.2152431 -598.54584 0 688800 -598.54614 -598.54614 0.50852015 -2.8590734 -0.12446135 4.5090952 -598.54614 0 688900 -598.54614 -598.54614 -1.2258339 -1.5892741 -1.6485832 -0.4396445 -598.54614 0 689000 -598.54615 -598.54615 0.022966807 -0.063913384 0.22710295 -0.09428915 -598.54615 0 689100 -598.54615 -598.54615 0.37620581 0.36889452 0.74058628 0.019136624 -598.54615 0 689200 -598.54615 -598.54615 0.34249409 0.46632526 0.35930987 0.20184714 -598.54615 0 689300 -598.54615 -598.54615 0.093111027 0.051675447 0.16052863 0.067129002 -598.54615 0 689400 -598.54615 -598.54615 0.0053619993 0.0091720579 0.0058786553 0.0010352846 -598.54615 0 689417 -598.54615 -598.54615 0.013135226 0.035148872 0.017353721 -0.013096914 -598.54615 0 Loop time of 1.98363 on 1 procs for 804 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.525394953 -598.546145481 -598.546145481 Force two-norm initial, final = 4.42325 7.0449e-05 Force max component initial, final = 4.22067 5.95533e-05 Final line search alpha, max atom move = 1 5.95533e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 71.40 Neigh | 0.25655 | 0.25655 | 0.25655 | 0.0 | 12.93 Comm | 0.076457 | 0.076457 | 0.076457 | 0.0 | 3.85 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.05 Other | | 0.2331 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689417 -598.1326 -598.1326 1219.8766 227.27993 -94.034636 3526.3846 -598.1326 0 689500 -598.17116 -598.17116 -8.4011946 104.02897 -22.757183 -106.47537 -598.17116 0 689600 -598.17171 -598.17171 4.4750126 3.2169163 6.3227474 3.8853742 -598.17171 0 689700 -598.17172 -598.17172 -0.72309479 -0.95096104 0.14991031 -1.3682336 -598.17172 0 689800 -598.17172 -598.17172 1.2937129 1.8051041 2.076106 -7.1430979e-05 -598.17172 0 689900 -598.17172 -598.17172 -1.3915565 -3.1434979 -0.67183999 -0.35933163 -598.17172 0 689946 -598.17172 -598.17172 0.027211576 0.023873476 0.024498794 0.033262458 -598.17172 0 Loop time of 1.34509 on 1 procs for 529 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.132596541 -598.17171918 -598.17171918 Force two-norm initial, final = 6.18203 0.000139565 Force max component initial, final = 5.97462 5.63504e-05 Final line search alpha, max atom move = 1 5.63504e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9263 | 0.9263 | 0.9263 | 0.0 | 68.87 Neigh | 0.24928 | 0.24928 | 0.24928 | 0.0 | 18.53 Comm | 0.048635 | 0.048635 | 0.048635 | 0.0 | 3.62 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.1201 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 204 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689946 -597.70667 -597.70667 1358.2331 53.099897 -3.7324562 4025.3319 -597.70667 0 690000 -597.75474 -597.75474 130.35539 194.34615 67.474298 129.24571 -597.75474 0 690100 -597.75643 -597.75643 -122.76501 -84.94434 -131.0048 -152.3459 -597.75643 0 690200 -597.75646 -597.75646 -2.0690769 -0.82240027 -1.1256825 -4.2591479 -597.75646 0 690300 -597.75646 -597.75646 0.058223254 -0.026622181 0.076108801 0.12518314 -597.75646 0 690400 -597.75646 -597.75646 0.3125802 0.11223292 0.55578788 0.26971981 -597.75646 0 690500 -597.75646 -597.75646 0.15958315 0.25728375 0.3108796 -0.089413899 -597.75646 0 690600 -597.75646 -597.75646 0.23829834 0.35710727 0.28835181 0.069435934 -597.75646 0 690700 -597.75646 -597.75646 -0.0091952676 -0.016120669 -0.010235039 -0.0012300947 -597.75646 0 690800 -597.75646 -597.75646 -0.041583304 -0.088738596 -0.022267375 -0.01374394 -597.75646 0 690900 -597.75646 -597.75646 0.0001318737 0.00011264757 0.00026848668 1.4486858e-05 -597.75646 0 691000 -597.75646 -597.75646 1.1663561e-06 7.394047e-06 -1.5102239e-05 1.120726e-05 -597.75646 0 691069 -597.75646 -597.75646 -2.3293476e-08 -1.4777862e-06 1.8395423e-06 -4.3163659e-07 -597.75646 0 Loop time of 2.41394 on 1 procs for 1123 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.7066731 -597.756458977 -597.756458977 Force two-norm initial, final = 7.04299 4.08242e-09 Force max component initial, final = 6.82301 3.11953e-09 Final line search alpha, max atom move = 1 3.11953e-09 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8219 | 1.8219 | 1.8219 | 0.0 | 75.47 Neigh | 0.24133 | 0.24133 | 0.24133 | 0.0 | 10.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 4.43 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.06 Other | | 0.242 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691069 -597.29172 -597.29172 1381.248 -53.927947 47.782904 4149.8891 -597.29172 0 691100 -597.33972 -597.33972 44.69186 24.195333 -56.380881 166.26113 -597.33972 0 691200 -597.34282 -597.34282 -12.95602 -31.192184 -17.807724 10.131848 -597.34282 0 691300 -597.34306 -597.34306 2.4989218 1.6496364 2.648767 3.1983621 -597.34306 0 691400 -597.34307 -597.34307 2.46098 1.5262533 3.7295552 2.1271314 -597.34307 0 691500 -597.34307 -597.34307 0.23141424 0.4146291 0.19699581 0.082617824 -597.34307 0 691600 -597.34307 -597.34307 0.02665355 0.26711833 0.088201335 -0.27535901 -597.34307 0 691700 -597.34307 -597.34307 -0.21797498 -0.25664903 -0.13232601 -0.2649499 -597.34307 0 691800 -597.34307 -597.34307 -0.6608511 -0.8927151 0.014398868 -1.1042371 -597.34307 0 691900 -597.34307 -597.34307 0.020214037 0.019423892 0.018451923 0.022766295 -597.34307 0 692000 -597.34307 -597.34307 -0.0035738598 0.015386661 0.023722816 -0.049831056 -597.34307 0 692100 -597.34307 -597.34307 0.0020802165 0.0025344476 0.0094288782 -0.0057226765 -597.34307 0 692200 -597.34307 -597.34307 -3.767687e-06 -3.10835e-05 1.8184914e-05 1.5955251e-06 -597.34307 0 692270 -597.34307 -597.34307 -6.0726173e-08 -1.4480538e-07 -3.4116857e-07 3.0379544e-07 -597.34307 0 Loop time of 2.64247 on 1 procs for 1201 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.291723516 -597.343069138 -597.343069138 Force two-norm initial, final = 7.25744 1.07648e-09 Force max component initial, final = 7.03776 5.78863e-10 Final line search alpha, max atom move = 1 5.78863e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9546 | 1.9546 | 1.9546 | 0.0 | 73.97 Neigh | 0.31381 | 0.31381 | 0.31381 | 0.0 | 11.88 Comm | 0.095044 | 0.095044 | 0.095044 | 0.0 | 3.60 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.05 Other | | 0.2774 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 220 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692270 -596.911 -596.911 1302.0551 -138.62275 80.97288 3963.8152 -596.911 0 692300 -596.95302 -596.95302 32.831393 59.413207 152.38108 -113.30011 -596.95302 0 692400 -596.95722 -596.95722 -1.3146937 47.171869 -49.719098 -1.3968523 -596.95722 0 692500 -596.95729 -596.95729 -4.1828763 -3.2225204 -2.5921378 -6.7339707 -596.95729 0 692600 -596.9573 -596.9573 -2.8447068 -0.43706953 -3.8677717 -4.2292793 -596.9573 0 692700 -596.9573 -596.9573 1.4832423 3.0515921 -1.6925859 3.0907206 -596.9573 0 692800 -596.95731 -596.95731 -0.0073367626 0.0011918628 0.0135082 -0.036710351 -596.95731 0 692900 -596.95731 -596.95731 0.0012979789 0.0026206668 -0.0028573141 0.004130584 -596.95731 0 693000 -596.95731 -596.95731 1.5437939e-05 5.2081098e-06 4.2394013e-05 -1.2883075e-06 -596.95731 0 693072 -596.95731 -596.95731 -6.3654892e-08 -5.0229371e-08 3.367103e-09 -1.4410241e-07 -596.95731 0 Loop time of 1.4226 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.910999154 -596.957305298 -596.957305298 Force two-norm initial, final = 6.93398 2.62477e-10 Force max component initial, final = 6.72582 2.44504e-10 Final line search alpha, max atom move = 1 2.44504e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 71.30 Neigh | 0.22359 | 0.22359 | 0.22359 | 0.0 | 15.72 Comm | 0.05661 | 0.05661 | 0.05661 | 0.0 | 3.98 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.127 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693072 -596.84783 -596.84783 341.02906 80.983889 -106.18831 1048.2916 -596.84783 0 693100 -596.85101 -596.85101 -99.414007 -112.48834 -83.741163 -102.01252 -596.85101 0 693200 -596.85126 -596.85126 1.710641 -0.8864124 3.9262991 2.0920364 -596.85126 0 693300 -596.85128 -596.85128 0.39449123 0.082865106 1.125509 -0.024900402 -596.85128 0 693400 -596.85128 -596.85128 -0.030177507 0.22596047 -0.4742202 0.15772721 -596.85128 0 693500 -596.85128 -596.85128 0.010595861 -0.00042937614 0.054302458 -0.022085498 -596.85128 0 693600 -596.85128 -596.85128 0.00041506451 0.0006113414 0.00088027339 -0.00024642126 -596.85128 0 693653 -596.85128 -596.85128 0.00011604551 0.00043168136 -0.0005560861 0.00047254127 -596.85128 0 Loop time of 1.05797 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.847827319 -596.851276846 -596.851276846 Force two-norm initial, final = 1.84442 1.45004e-06 Force max component initial, final = 1.77969 9.44228e-07 Final line search alpha, max atom move = 1 9.44228e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76923 | 0.76923 | 0.76923 | 0.0 | 72.71 Neigh | 0.14748 | 0.14748 | 0.14748 | 0.0 | 13.94 Comm | 0.04088 | 0.04088 | 0.04088 | 0.0 | 3.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.07 Other | | 0.09953 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693653 -596.46818 -596.46818 1191.2474 -156.35091 55.541599 3674.5515 -596.46818 0 693700 -596.50533 -596.50533 -85.948537 -140.2744 31.105521 -148.67673 -596.50533 0 693800 -596.50698 -596.50698 2.2163462 -2.1320975 8.1283077 0.65282831 -596.50698 0 693900 -596.50704 -596.50704 -1.1432475 -1.7639522 -1.3689324 -0.29685794 -596.50704 0 694000 -596.50704 -596.50704 -0.24142741 -0.80192453 -0.052451552 0.13009384 -596.50704 0 694100 -596.50704 -596.50704 0.42532447 0.64057675 0.20277911 0.43261754 -596.50704 0 694133 -596.50704 -596.50704 0.10665477 0.087708886 0.099127318 0.13312809 -596.50704 0 Loop time of 1.01913 on 1 procs for 480 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.468177102 -596.507040666 -596.507040666 Force two-norm initial, final = 6.42335 0.00040276 Force max component initial, final = 6.23924 0.000226043 Final line search alpha, max atom move = 1 0.000226043 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70463 | 0.70463 | 0.70463 | 0.0 | 69.14 Neigh | 0.19465 | 0.19465 | 0.19465 | 0.0 | 19.10 Comm | 0.039054 | 0.039054 | 0.039054 | 0.0 | 3.83 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.08014 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694133 -596.18349 -596.18349 1002.3196 -203.79286 65.899064 3144.8525 -596.18349 0 694200 -596.21175 -596.21175 -49.439514 -86.495962 31.894254 -93.716835 -596.21175 0 694300 -596.21249 -596.21249 -14.861147 -5.7313337 -25.850641 -13.001466 -596.21249 0 694400 -596.21253 -596.21253 -0.046098114 0.62078899 -0.27520667 -0.48387666 -596.21253 0 694500 -596.21253 -596.21253 0.29056428 0.42820265 0.41749396 0.025996246 -596.21253 0 694600 -596.21253 -596.21253 0.30390497 0.42696307 0.40090539 0.083846438 -596.21253 0 694700 -596.21253 -596.21253 0.55668066 0.29962296 0.91947317 0.45094584 -596.21253 0 694800 -596.21253 -596.21253 0.12227163 0.061743416 0.15267087 0.15240061 -596.21253 0 694900 -596.21253 -596.21253 -0.056424132 -0.054339263 -0.077214599 -0.037718534 -596.21253 0 695000 -596.21253 -596.21253 -0.0012364423 -0.0010968683 -0.00017077365 -0.0024416851 -596.21253 0 695033 -596.21253 -596.21253 0.00021091398 0.00015951705 0.00033369226 0.00013953264 -596.21253 0 Loop time of 1.71681 on 1 procs for 900 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.183486284 -596.212532613 -596.212532613 Force two-norm initial, final = 5.50649 1.68199e-06 Force max component initial, final = 5.34256 5.67107e-07 Final line search alpha, max atom move = 1 5.67107e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 74.08 Neigh | 0.1985 | 0.1985 | 0.1985 | 0.0 | 11.56 Comm | 0.060581 | 0.060581 | 0.060581 | 0.0 | 3.53 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.06 Other | | 0.1846 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695033 -595.94707 -595.94707 834.46767 -192.32015 56.37285 2639.3503 -595.94707 0 695100 -595.96732 -595.96732 69.100227 96.187676 84.413678 26.699328 -595.96732 0 695200 -595.96765 -595.96765 4.7913936 49.491663 -45.695473 10.577991 -595.96765 0 695300 -595.96768 -595.96768 1.1485944 4.0951802 5.6974608 -6.3468578 -595.96768 0 695400 -595.96768 -595.96768 -0.45222295 -0.42982268 -0.50727599 -0.41957019 -595.96768 0 695500 -595.96768 -595.96768 0.12956319 0.033593512 0.9674844 -0.61238833 -595.96768 0 695600 -595.96768 -595.96768 -0.091081953 -0.077307179 -0.04027822 -0.15566046 -595.96768 0 695700 -595.96768 -595.96768 -0.049485675 0.0079585801 -0.035499544 -0.12091606 -595.96768 0 695800 -595.96768 -595.96768 0.066824709 0.078797219 0.019380741 0.10229617 -595.96768 0 695900 -595.96768 -595.96768 0.012075907 0.0050378964 -0.015309228 0.046499052 -595.96768 0 696000 -595.96768 -595.96768 0.0019790347 -8.428576e-05 0.0023728029 0.003648587 -595.96768 0 696100 -595.96768 -595.96768 1.0057971e-05 8.08631e-06 2.214293e-05 -5.5326122e-08 -595.96768 0 696200 -595.96768 -595.96768 -4.6815409e-07 -2.3356579e-05 -1.7795476e-06 2.3731664e-05 -595.96768 0 696300 -595.96768 -595.96768 -2.0312575e-09 3.3024417e-08 -5.1726951e-08 1.2608762e-08 -595.96768 0 Loop time of 2.27787 on 1 procs for 1267 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.94707236 -595.967683446 -595.967683446 Force two-norm initial, final = 4.62287 1.6937e-10 Force max component initial, final = 4.48578 8.79438e-11 Final line search alpha, max atom move = 1 8.79438e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 76.22 Neigh | 0.23415 | 0.23415 | 0.23415 | 0.0 | 10.28 Comm | 0.079429 | 0.079429 | 0.079429 | 0.0 | 3.49 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.06 Other | | 0.2265 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 200 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696300 -595.75754 -595.75754 653.25551 -190.09537 38.924755 2110.9371 -595.75754 0 696400 -595.7709 -595.7709 101.48015 77.475237 89.222453 137.74275 -595.7709 0 696500 -595.77099 -595.77099 2.1150485 1.3598414 2.7326087 2.2526954 -595.77099 0 696600 -595.771 -595.771 -2.4980855 -8.2176635 -2.3940838 3.1174908 -595.771 0 696700 -595.771 -595.771 -0.1681668 -0.025814858 -0.81483927 0.33615373 -595.771 0 696800 -595.771 -595.771 0.087366663 -0.24816517 0.26967329 0.24059187 -595.771 0 696900 -595.771 -595.771 -0.0060381093 -0.0053155895 -0.0038636987 -0.0089350397 -595.771 0 696990 -595.771 -595.771 6.0636512e-07 -3.6694972e-05 -5.4937844e-05 9.3451912e-05 -595.771 0 Loop time of 1.35236 on 1 procs for 690 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.757541965 -595.771000439 -595.771000439 Force two-norm initial, final = 3.70288 2.22789e-07 Force max component initial, final = 3.58906 1.58889e-07 Final line search alpha, max atom move = 1 1.58889e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96361 | 0.96361 | 0.96361 | 0.0 | 71.25 Neigh | 0.18597 | 0.18597 | 0.18597 | 0.0 | 13.75 Comm | 0.048223 | 0.048223 | 0.048223 | 0.0 | 3.57 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1536 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696990 -595.61291 -595.61291 504.19269 -146.23791 36.400843 1622.4151 -595.61291 0 697000 -595.61925 -595.61925 -333.88282 -58.678654 -464.38157 -478.58824 -595.61925 0 697100 -595.62089 -595.62089 -9.0755435 -8.2952766 -33.934725 15.003371 -595.62089 0 697200 -595.62091 -595.62091 0.53806785 0.55551455 0.58175373 0.47693527 -595.62091 0 697300 -595.62091 -595.62091 -0.066332438 -0.080561072 -0.011020529 -0.10741571 -595.62091 0 697400 -595.62091 -595.62091 0.0095871581 0.016463241 0.0059704689 0.0063277641 -595.62091 0 697500 -595.62091 -595.62091 0.0003785919 0.0014190008 -0.0014579693 0.0011747442 -595.62091 0 697600 -595.62091 -595.62091 5.5711273e-06 1.4234347e-05 -1.8462979e-05 2.0942015e-05 -595.62091 0 697700 -595.62091 -595.62091 1.4623798e-08 1.4456458e-08 -9.9726185e-09 3.9387554e-08 -595.62091 0 697766 -595.62091 -595.62091 7.9178835e-08 2.5644629e-07 1.0127419e-07 -1.2018397e-07 -595.62091 0 Loop time of 1.77299 on 1 procs for 776 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.612906061 -595.620907594 -595.620907594 Force two-norm initial, final = 2.84525 5.1359e-10 Force max component initial, final = 2.75932 4.36266e-10 Final line search alpha, max atom move = 1 4.36266e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2843 | 1.2843 | 1.2843 | 0.0 | 72.44 Neigh | 0.24737 | 0.24737 | 0.24737 | 0.0 | 13.95 Comm | 0.074887 | 0.074887 | 0.074887 | 0.0 | 4.22 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.05 Other | | 0.1654 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51886 ave 51886 max 51886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51886 Ave neighs/atom = 447.293 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697766 -595.51148 -595.51148 353.63879 -110.64045 32.774799 1138.782 -595.51148 0 697800 -595.51514 -595.51514 -106.07166 -211.07694 -81.242964 -25.89506 -595.51514 0 697900 -595.51547 -595.51547 -2.8675341 -2.8605616 -2.7221276 -3.019913 -595.51547 0 698000 -595.51547 -595.51547 0.79941438 -2.2584866 2.7776639 1.8790659 -595.51547 0 698100 -595.51547 -595.51547 -0.017073938 0.095880503 -0.036373341 -0.11072897 -595.51547 0 698200 -595.51547 -595.51547 0.01026851 -0.052189729 0.0060836357 0.076911622 -595.51547 0 698238 -595.51547 -595.51547 0.00053213321 0.0013861477 0.0029916354 -0.0027813835 -595.51547 0 Loop time of 1.40059 on 1 procs for 472 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.51147875 -595.515471455 -595.515471455 Force two-norm initial, final = 1.99834 1.50633e-05 Force max component initial, final = 1.93725 5.09005e-06 Final line search alpha, max atom move = 1 5.09005e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 72.78 Neigh | 0.18564 | 0.18564 | 0.18564 | 0.0 | 13.25 Comm | 0.058122 | 0.058122 | 0.058122 | 0.0 | 4.15 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.04 Other | | 0.1367 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51872 ave 51872 max 51872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51872 Ave neighs/atom = 447.172 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698238 -595.4517 -595.4517 206.9722 -62.835966 15.900934 667.85164 -595.4517 0 698300 -595.45303 -595.45303 1.8138108 2.8320774 3.3287076 -0.71935251 -595.45303 0 698400 -595.45309 -595.45309 3.9794397 1.1566434 5.5254578 5.2562178 -595.45309 0 698500 -595.45309 -595.45309 -0.52196217 -0.74902565 -0.58429476 -0.23256608 -595.45309 0 698600 -595.45309 -595.45309 -0.14977435 -0.24587811 -0.36222823 0.15878329 -595.45309 0 698700 -595.45309 -595.45309 0.00018173676 -0.0016442692 0.0018013534 0.00038812606 -595.45309 0 698800 -595.45309 -595.45309 -0.00085702164 -0.00043772642 -0.0010724077 -0.0010609308 -595.45309 0 698881 -595.45309 -595.45309 0.00013114242 0.00025802169 0.00014049799 -5.0924173e-06 -595.45309 0 Loop time of 1.23306 on 1 procs for 643 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.451698484 -595.453093404 -595.453093404 Force two-norm initial, final = 1.17142 5.03044e-07 Force max component initial, final = 1.13632 4.39062e-07 Final line search alpha, max atom move = 1 4.39062e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96697 | 0.96697 | 0.96697 | 0.0 | 78.42 Neigh | 0.1215 | 0.1215 | 0.1215 | 0.0 | 9.85 Comm | 0.040581 | 0.040581 | 0.040581 | 0.0 | 3.29 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.1031 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698881 -595.43321 -595.43321 70.956002 -7.6393452 5.2411849 215.26617 -595.43321 0 698900 -595.43334 -595.43334 -6.5477935 -11.117858 -8.7398018 0.21427956 -595.43334 0 699000 -595.43336 -595.43336 0.78904272 1.0897587 -0.50184203 1.7792114 -595.43336 0 699100 -595.43336 -595.43336 0.16858295 0.27456779 0.080687847 0.15049321 -595.43336 0 699200 -595.43336 -595.43336 0.076710443 0.046301294 0.13256741 0.051262622 -595.43336 0 699300 -595.43336 -595.43336 -0.0089721813 -0.0065050437 -0.011623562 -0.0087879386 -595.43336 0 699400 -595.43336 -595.43336 -0.0013443112 -0.00025758427 -0.0023972801 -0.0013780693 -595.43336 0 699500 -595.43336 -595.43336 -9.3510891e-08 1.0954582e-06 -8.7961373e-07 -4.9637717e-07 -595.43336 0 699576 -595.43336 -595.43336 8.9811435e-08 6.3169637e-08 1.4577505e-07 6.0489616e-08 -595.43336 0 Loop time of 1.10536 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.433212056 -595.433357274 -595.433357274 Force two-norm initial, final = 0.375995 4.19003e-10 Force max component initial, final = 0.366305 2.48064e-10 Final line search alpha, max atom move = 1 2.48064e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89614 | 0.89614 | 0.89614 | 0.0 | 81.07 Neigh | 0.056489 | 0.056489 | 0.056489 | 0.0 | 5.11 Comm | 0.040125 | 0.040125 | 0.040125 | 0.0 | 3.63 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.07 Other | | 0.1117 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699576 -595.45559 -595.45559 -66.293009 31.161456 -1.891277 -228.14921 -595.45559 0 699600 -595.45575 -595.45575 8.4461925 10.215362 6.0633846 9.0598308 -595.45575 0 699700 -595.45577 -595.45577 0.30858245 4.1408065 -3.9263933 0.7113341 -595.45577 0 699800 -595.45577 -595.45577 -0.13946724 -0.34936884 0.02435184 -0.093384727 -595.45577 0 699869 -595.45577 -595.45577 0.045343617 0.032315438 0.031241775 0.072473638 -595.45577 0 Loop time of 0.529515 on 1 procs for 293 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.455595 -595.455765771 -595.455765771 Force two-norm initial, final = 0.402117 0.000246688 Force max component initial, final = 0.388241 0.000123328 Final line search alpha, max atom move = 1 0.000123328 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3894 | 0.3894 | 0.3894 | 0.0 | 73.54 Neigh | 0.06143 | 0.06143 | 0.06143 | 0.0 | 11.60 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 3.64 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.06 Other | | 0.05902 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699869 -595.51895 -595.51895 -205.94413 60.982889 -15.1087 -663.70658 -595.51895 0 699900 -595.52026 -595.52026 -2.8335614 10.281867 -5.265377 -13.517174 -595.52026 0 700000 -595.5204 -595.5204 2.6032375 11.306658 15.112353 -18.609299 -595.5204 0 700100 -595.52041 -595.52041 -0.39693549 -0.55054423 -0.4312328 -0.20902945 -595.52041 0 700200 -595.52041 -595.52041 0.56086208 1.2857768 0.084776778 0.3120327 -595.52041 0 700300 -595.52041 -595.52041 -0.13014879 -0.13539179 -0.049614542 -0.20544003 -595.52041 0 700342 -595.52041 -595.52041 -0.0011161416 -0.0015924218 -0.001797623 4.1619819e-05 -595.52041 0 Loop time of 0.96122 on 1 procs for 473 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.518954393 -595.520409732 -595.520409732 Force two-norm initial, final = 1.16387 6.84225e-06 Force max component initial, final = 1.12939 3.0586e-06 Final line search alpha, max atom move = 1 3.0586e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65432 | 0.65432 | 0.65432 | 0.0 | 68.07 Neigh | 0.18872 | 0.18872 | 0.18872 | 0.0 | 19.63 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 3.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.05 Other | | 0.07949 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51863 ave 51863 max 51863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51863 Ave neighs/atom = 447.095 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700342 -595.62427 -595.62427 -332.55994 110.06565 -25.313226 -1082.4322 -595.62427 0 700400 -595.62802 -595.62802 -12.042936 55.478523 6.5347524 -98.142085 -595.62802 0 700500 -595.62823 -595.62823 1.2580372 1.2266675 0.60069861 1.9467454 -595.62823 0 700600 -595.62823 -595.62823 -1.4276683 -2.8613369 -1.4622191 0.040551222 -595.62823 0 700700 -595.62823 -595.62823 -4.1502696 -0.89986102 -8.6836718 -2.8672759 -595.62823 0 700800 -595.62823 -595.62823 0.015516623 -0.33437918 -0.39804389 0.77897293 -595.62823 0 700900 -595.62823 -595.62823 -0.071842454 0.22296052 -0.11761636 -0.32087152 -595.62823 0 701000 -595.62823 -595.62823 -0.046756227 -0.10139202 0.013927005 -0.052803668 -595.62823 0 701100 -595.62823 -595.62823 0.00098667667 -0.00023075872 0.0030312022 0.00015958658 -595.62823 0 701175 -595.62823 -595.62823 -9.5785528e-06 2.1934274e-05 -3.3347043e-05 -1.7322889e-05 -595.62823 0 Loop time of 1.8027 on 1 procs for 833 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.6242735 -595.628233201 -595.628233201 Force two-norm initial, final = 1.90018 7.56648e-08 Force max component initial, final = 1.84171 5.67295e-08 Final line search alpha, max atom move = 1 5.67295e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.362 | 1.362 | 1.362 | 0.0 | 75.55 Neigh | 0.18092 | 0.18092 | 0.18092 | 0.0 | 10.04 Comm | 0.054801 | 0.054801 | 0.054801 | 0.0 | 3.04 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.2038 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701175 -595.77297 -595.77297 -466.73128 119.68563 -22.444843 -1497.4346 -595.77297 0 701200 -595.77991 -595.77991 -23.922958 -10.680561 -25.149443 -35.93887 -595.77991 0 701300 -595.78066 -595.78066 63.296171 33.059084 93.568929 63.260501 -595.78066 0 701400 -595.7807 -595.7807 -0.24253347 -1.3559207 -0.99481039 1.6231307 -595.7807 0 701500 -595.7807 -595.7807 0.2569991 0.61887574 -0.3290534 0.48117495 -595.7807 0 701600 -595.7807 -595.7807 0.34328665 0.27204456 0.65567231 0.10214308 -595.7807 0 701700 -595.7807 -595.7807 0.15843906 0.13868223 0.49102941 -0.15439446 -595.7807 0 701800 -595.7807 -595.7807 0.067834424 0.036554737 0.087674357 0.079274179 -595.7807 0 701900 -595.7807 -595.7807 -7.8120518e-07 8.3517344e-05 0.00011869618 -0.00020455714 -595.7807 0 702000 -595.7807 -595.7807 3.7546976e-08 -4.8764456e-07 8.2214299e-07 -2.2185751e-07 -595.7807 0 702012 -595.7807 -595.7807 3.9166542e-08 3.6447353e-08 3.7187986e-08 4.3864287e-08 -595.7807 0 Loop time of 1.59777 on 1 procs for 837 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.772970425 -595.78069896 -595.78069896 Force two-norm initial, final = 2.62346 1.55815e-10 Force max component initial, final = 2.54737 7.46197e-11 Final line search alpha, max atom move = 1 7.46197e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 73.04 Neigh | 0.224 | 0.224 | 0.224 | 0.0 | 14.02 Comm | 0.06407 | 0.06407 | 0.06407 | 0.0 | 4.01 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.1415 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 174 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702012 -595.9667 -595.9667 -600.17061 148.1688 -42.228324 -1906.4523 -595.9667 0 702100 -595.9794 -595.9794 -2.4276085 -13.022365 -1.1195374 6.8590768 -595.9794 0 702200 -595.97949 -595.97949 -13.491288 11.010819 -18.83075 -32.653933 -595.97949 0 702300 -595.97949 -595.97949 -1.3499958 1.912601 -7.7788782 1.8162898 -595.97949 0 702400 -595.97949 -595.97949 -0.18043202 0.070726516 -0.17397288 -0.4380497 -595.97949 0 702500 -595.97949 -595.97949 -0.020530786 -0.11975321 0.036313628 0.021847227 -595.97949 0 702559 -595.97949 -595.97949 -0.0026995842 -0.022819955 0.011093826 0.0036273764 -595.97949 0 Loop time of 1.44774 on 1 procs for 547 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.966699801 -595.979494763 -595.979494763 Force two-norm initial, final = 3.33981 4.38863e-05 Force max component initial, final = 3.24237 3.87971e-05 Final line search alpha, max atom move = 1 3.87971e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 69.69 Neigh | 0.27561 | 0.27561 | 0.27561 | 0.0 | 19.04 Comm | 0.037982 | 0.037982 | 0.037982 | 0.0 | 2.62 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.04 Other | | 0.1245 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 168 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702559 -596.20768 -596.20768 -721.60679 168.82524 -45.494367 -2288.1513 -596.20768 0 702600 -596.22532 -596.22532 -56.480046 -109.06415 39.311823 -99.68781 -596.22532 0 702700 -596.22657 -596.22657 -63.93634 -71.07481 12.896126 -133.63034 -596.22657 0 702800 -596.2266 -596.2266 -5.8050447 1.3176904 -4.6750717 -14.057753 -596.2266 0 702900 -596.22661 -596.22661 -0.2319978 -0.29370789 -0.11172524 -0.29056027 -596.22661 0 703000 -596.22661 -596.22661 -0.47781544 -0.73334052 -0.1732124 -0.52689341 -596.22661 0 703100 -596.22661 -596.22661 0.0025568381 0.000588951 0.0049094319 0.0021721313 -596.22661 0 703200 -596.22661 -596.22661 1.2592795e-05 5.0456564e-06 1.1427809e-05 2.1304919e-05 -596.22661 0 703300 -596.22661 -596.22661 -3.634446e-07 -2.9048526e-07 -1.1998407e-07 -6.7986447e-07 -596.22661 0 703361 -596.22661 -596.22661 9.6380036e-09 6.3776449e-09 1.4064608e-08 8.4717578e-09 -596.22661 0 Loop time of 1.71589 on 1 procs for 802 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.207675337 -596.226608763 -596.226608763 Force two-norm initial, final = 4.00853 3.22014e-11 Force max component initial, final = 3.89029 2.39044e-11 Final line search alpha, max atom move = 1 2.39044e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2287 | 1.2287 | 1.2287 | 0.0 | 71.60 Neigh | 0.20805 | 0.20805 | 0.20805 | 0.0 | 12.13 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 7.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1576 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703361 -596.49711 -596.49711 -856.91127 153.69589 -50.160292 -2674.2694 -596.49711 0 703400 -596.52123 -596.52123 -90.704211 -151.26396 -58.193818 -62.654851 -596.52123 0 703500 -596.52337 -596.52337 -2.7707257 -3.1694914 -3.8666245 -1.2760613 -596.52337 0 703600 -596.52339 -596.52339 -1.5730874 -1.5346441 -1.6135637 -1.5710543 -596.52339 0 703700 -596.52339 -596.52339 -0.025936403 0.11878923 0.20131162 -0.39791006 -596.52339 0 703800 -596.52339 -596.52339 -0.15642499 -0.049107174 -0.19589627 -0.22427153 -596.52339 0 703900 -596.52339 -596.52339 -0.15122181 -0.024434234 -0.18734433 -0.24188686 -596.52339 0 703936 -596.52339 -596.52339 0.016956891 0.052921454 0.031444227 -0.033495009 -596.52339 0 Loop time of 1.28744 on 1 procs for 575 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.497108515 -596.52339381 -596.52339381 Force two-norm initial, final = 4.6795 0.000137801 Force max component initial, final = 4.54504 8.9897e-05 Final line search alpha, max atom move = 1 8.9897e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79116 | 0.79116 | 0.79116 | 0.0 | 61.45 Neigh | 0.35403 | 0.35403 | 0.35403 | 0.0 | 27.50 Comm | 0.057579 | 0.057579 | 0.057579 | 0.0 | 4.47 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.08392 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51980 ave 51980 max 51980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51980 Ave neighs/atom = 448.103 Neighbor list builds = 204 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703936 -596.83517 -596.83517 -979.22622 127.58763 -49.190084 -3016.0762 -596.83517 0 704000 -596.86869 -596.86869 -400.08194 -189.13693 -488.58615 -522.52273 -596.86869 0 704100 -596.86942 -596.86942 4.3453971 18.037225 6.876408 -11.877442 -596.86942 0 704200 -596.86944 -596.86944 -14.36668 -31.508988 4.3718149 -15.962866 -596.86944 0 704300 -596.86944 -596.86944 -0.60216008 -1.0037984 -0.99128104 0.18859924 -596.86944 0 704400 -596.86944 -596.86944 0.56450047 0.079318573 0.47001464 1.1441682 -596.86944 0 704500 -596.86944 -596.86944 -0.0005382613 -0.0045459712 0.0012994563 0.0016317309 -596.86944 0 704600 -596.86944 -596.86944 -4.5491584e-06 2.0782193e-05 -5.8812154e-06 -2.8548452e-05 -596.86944 0 704700 -596.86944 -596.86944 8.2275004e-07 1.2251218e-06 9.9363488e-08 1.1437649e-06 -596.86944 0 704800 -596.86944 -596.86944 2.4440192e-08 4.5044786e-09 3.2513876e-08 3.6302222e-08 -596.86944 0 704809 -596.86944 -596.86944 1.0622299e-08 2.4298848e-08 1.5972115e-09 5.9708365e-09 -596.86944 0 Loop time of 1.60017 on 1 procs for 873 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.835168507 -596.869444149 -596.869444149 Force two-norm initial, final = 5.27421 4.36534e-11 Force max component initial, final = 5.12366 4.12544e-11 Final line search alpha, max atom move = 1 4.12544e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 66.81 Neigh | 0.34892 | 0.34892 | 0.34892 | 0.0 | 21.81 Comm | 0.057399 | 0.057399 | 0.057399 | 0.0 | 3.59 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1236 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 244 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704809 -597.21898 -597.21898 -1080.6441 92.252192 -42.472591 -3291.7118 -597.21898 0 704900 -597.26 -597.26 -65.356437 -3.333437 -83.034731 -109.70114 -597.26 0 705000 -597.26079 -597.26079 -2.7033856 -1.0780229 -5.30289 -1.7292438 -597.26079 0 705100 -597.2608 -597.2608 11.320711 8.4011446 22.384148 3.1768396 -597.2608 0 705200 -597.2608 -597.2608 -1.3082731 -1.321691 1.4928571 -4.0959853 -597.2608 0 705300 -597.2608 -597.2608 -0.28540085 -0.32662612 -0.099933388 -0.42964303 -597.2608 0 705400 -597.2608 -597.2608 -0.9097118 -0.64191683 -1.5083891 -0.57882943 -597.2608 0 705500 -597.2608 -597.2608 -0.097300646 -0.15859237 -0.26423702 0.13092745 -597.2608 0 705600 -597.2608 -597.2608 -0.015101513 0.00021764369 -0.019947243 -0.025574939 -597.2608 0 705629 -597.2608 -597.2608 0.0079686058 -0.0046177986 0.005376425 0.023147191 -597.2608 0 Loop time of 2.50076 on 1 procs for 820 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.218983282 -597.260803795 -597.260803795 Force two-norm initial, final = 5.75465 4.1748e-05 Force max component initial, final = 5.58906 3.93035e-05 Final line search alpha, max atom move = 1 3.93035e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7172 | 1.7172 | 1.7172 | 0.0 | 68.67 Neigh | 0.45172 | 0.45172 | 0.45172 | 0.0 | 18.06 Comm | 0.078371 | 0.078371 | 0.078371 | 0.0 | 3.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.04 Other | | 0.2523 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 248 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705629 -597.63851 -597.63851 -1152.6894 28.932825 -26.837699 -3460.1634 -597.63851 0 705700 -597.68379 -597.68379 4.5423385 -69.198446 128.77734 -45.951882 -597.68379 0 705800 -597.68554 -597.68554 2.0935609 -4.6135172 10.133464 0.76073635 -597.68554 0 705900 -597.68556 -597.68556 3.0931611 9.2714352 3.6321514 -3.6241032 -597.68556 0 706000 -597.68556 -597.68556 0.070402534 0.31357406 0.9608416 -1.0632081 -597.68556 0 706100 -597.68557 -597.68557 -0.36829051 0.099375183 -0.47291227 -0.73133446 -597.68557 0 706200 -597.68557 -597.68557 0.081513092 0.19954467 0.18278145 -0.13778684 -597.68557 0 706300 -597.68557 -597.68557 0.083357284 0.85240822 -0.15039832 -0.45193804 -597.68557 0 706400 -597.68557 -597.68557 0.044858184 -0.07621729 0.053018137 0.1577737 -597.68557 0 706500 -597.68557 -597.68557 0.0010668283 -0.0068159189 0.0063761616 0.0036402421 -597.68557 0 706600 -597.68557 -597.68557 6.6930302e-05 5.1764393e-05 0.00021529002 -6.6263508e-05 -597.68557 0 706636 -597.68557 -597.68557 6.4439832e-07 -1.4300907e-06 4.4657647e-06 -1.1024791e-06 -597.68557 0 Loop time of 2.53534 on 1 procs for 1007 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.638512476 -597.68556688 -597.68556688 Force two-norm initial, final = 6.04847 1.31346e-08 Force max component initial, final = 5.87188 7.5746e-09 Final line search alpha, max atom move = 1 7.5746e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7899 | 1.7899 | 1.7899 | 0.0 | 70.60 Neigh | 0.39963 | 0.39963 | 0.39963 | 0.0 | 15.76 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 5.00 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.04 Other | | 0.2178 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 245 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706636 -598.07291 -598.07291 -1164.6362 -79.126108 32.663368 -3447.446 -598.07291 0 706700 -598.11889 -598.11889 -183.28633 -98.011799 -94.259142 -357.58805 -598.11889 0 706800 -598.12044 -598.12044 -32.085667 -18.196828 -52.353847 -25.706325 -598.12044 0 706900 -598.12048 -598.12048 -3.9253965 -0.012113407 -2.0596983 -9.7043777 -598.12048 0 707000 -598.12049 -598.12049 -0.17827776 0.31599965 0.26112175 -1.1119547 -598.12049 0 707100 -598.12049 -598.12049 -0.73775969 -0.35183229 -0.73796173 -1.123485 -598.12049 0 707200 -598.12049 -598.12049 0.036641597 -0.069642699 0.074966146 0.10460134 -598.12049 0 707300 -598.12049 -598.12049 -0.028003417 -0.23723604 0.14633609 0.0068897037 -598.12049 0 707400 -598.12049 -598.12049 0.00068780112 0.0006758925 0.00068966104 0.00069784983 -598.12049 0 707500 -598.12049 -598.12049 0.00022966728 0.0003826057 0.00014639768 0.00015999846 -598.12049 0 707506 -598.12049 -598.12049 2.2737776e-05 9.4399708e-05 7.003104e-05 -9.6217422e-05 -598.12049 0 Loop time of 1.65596 on 1 procs for 870 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.072905914 -598.120487298 -598.120487298 Force two-norm initial, final = 6.02975 2.58143e-07 Force max component initial, final = 5.84703 1.63202e-07 Final line search alpha, max atom move = 1 1.63202e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.188 | 1.188 | 1.188 | 0.0 | 71.74 Neigh | 0.25233 | 0.25233 | 0.25233 | 0.0 | 15.24 Comm | 0.085886 | 0.085886 | 0.085886 | 0.0 | 5.19 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1286 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707506 -598.48654 -598.48654 -1091.1798 -213.97826 105.65468 -3165.2158 -598.48654 0 707600 -598.5266 -598.5266 -344.33535 -271.66575 -415.15106 -346.18924 -598.5266 0 707700 -598.52714 -598.52714 1.443464 18.589135 -1.1803479 -13.078395 -598.52714 0 707800 -598.52717 -598.52717 -0.45551679 -0.38342149 -0.50612842 -0.47700046 -598.52717 0 707900 -598.52717 -598.52717 -0.38713189 -1.0068958 0.098909445 -0.25340929 -598.52717 0 708000 -598.52717 -598.52717 -0.30039048 -0.6040598 -0.010653618 -0.28645802 -598.52717 0 708100 -598.52717 -598.52717 -0.035185397 -0.16762212 0.057737291 0.0043286412 -598.52717 0 708200 -598.52717 -598.52717 -0.01286683 -0.0073973329 -0.023206644 -0.0079965131 -598.52717 0 708300 -598.52717 -598.52717 -0.0011117299 -0.00066156899 -0.00039356047 -0.0022800602 -598.52717 0 708365 -598.52717 -598.52717 6.6673681e-07 6.7053579e-07 6.6058763e-07 6.6908701e-07 -598.52717 0 Loop time of 1.76924 on 1 procs for 859 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.486542167 -598.527173593 -598.527173593 Force two-norm initial, final = 5.55153 3.91832e-09 Force max component initial, final = 5.36542 1.13597e-09 Final line search alpha, max atom move = 1 1.13597e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 65.82 Neigh | 0.37742 | 0.37742 | 0.37742 | 0.0 | 21.33 Comm | 0.083788 | 0.083788 | 0.083788 | 0.0 | 4.74 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.05 Other | | 0.1425 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 220 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708365 -598.82726 -598.82726 -890.2607 -368.93929 221.01145 -2522.8543 -598.82726 0 708400 -598.85048 -598.85048 -255.93315 -498.33023 -140.03831 -129.4309 -598.85048 0 708500 -598.85273 -598.85273 49.831153 82.711884 79.922548 -13.140973 -598.85273 0 708600 -598.85284 -598.85284 4.9050843 3.2667989 12.944852 -1.4963983 -598.85284 0 708700 -598.85285 -598.85285 0.17860614 0.25059238 0.32819482 -0.042968764 -598.85285 0 708800 -598.85285 -598.85285 1.2610289 3.9765686 0.61790707 -0.81138893 -598.85285 0 708900 -598.85285 -598.85285 -0.016393132 0.15820036 0.044495896 -0.25187565 -598.85285 0 709000 -598.85285 -598.85285 -0.009636596 -0.002427548 -0.04601032 0.01952808 -598.85285 0 709100 -598.85285 -598.85285 -0.042872559 -0.037377869 -0.10972912 0.018489317 -598.85285 0 709200 -598.85285 -598.85285 -9.8810987e-05 -0.00035436729 -5.4644803e-06 6.3398809e-05 -598.85285 0 709274 -598.85285 -598.85285 -3.866029e-05 0.00027124917 -0.00020769709 -0.00017953295 -598.85285 0 Loop time of 1.69782 on 1 procs for 909 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.827262301 -598.852848717 -598.852848717 Force two-norm initial, final = 4.4747 6.55508e-07 Force max component initial, final = 4.27444 4.59385e-07 Final line search alpha, max atom move = 1 4.59385e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 70.61 Neigh | 0.30507 | 0.30507 | 0.30507 | 0.0 | 17.97 Comm | 0.057951 | 0.057951 | 0.057951 | 0.0 | 3.41 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.06 Other | | 0.1348 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709274 -599.03588 -599.03588 -536.50113 -497.29401 383.48199 -1495.6914 -599.03588 0 709300 -599.04391 -599.04391 78.434596 51.747193 110.41944 73.137155 -599.04391 0 709400 -599.04472 -599.04472 16.202792 6.0076645 25.788544 16.812167 -599.04472 0 709500 -599.04475 -599.04475 11.448403 7.9326291 19.052861 7.35972 -599.04475 0 709600 -599.04475 -599.04475 -0.66386043 0.17480162 -0.62442125 -1.5419616 -599.04475 0 709700 -599.04475 -599.04475 0.29353941 0.45201955 0.04419427 0.3844044 -599.04475 0 709800 -599.04475 -599.04475 -0.092841001 -0.049204679 -0.11414078 -0.11517755 -599.04475 0 709900 -599.04475 -599.04475 0.010139692 -0.073237554 0.15976518 -0.056108554 -599.04475 0 710000 -599.04475 -599.04475 -0.0038744323 0.013032969 -0.053352826 0.028696561 -599.04475 0 710100 -599.04475 -599.04475 -0.0096299664 -0.010152384 -0.016956293 -0.0017812223 -599.04475 0 710200 -599.04475 -599.04475 5.2799765e-05 -6.6296355e-05 6.9985249e-05 0.0001547104 -599.04475 0 710300 -599.04475 -599.04475 3.8607198e-05 2.7198551e-05 4.012456e-05 4.8498482e-05 -599.04475 0 710400 -599.04475 -599.04475 -1.3971077e-07 -8.7649126e-08 -1.9018214e-07 -1.4130106e-07 -599.04475 0 710481 -599.04475 -599.04475 -9.6739741e-08 -1.5883391e-07 -6.6162114e-08 -6.5223194e-08 -599.04475 0 Loop time of 2.73768 on 1 procs for 1207 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.035880467 -599.044751722 -599.044751722 Force two-norm initial, final = 2.82658 3.2107e-10 Force max component initial, final = 2.53319 2.68967e-10 Final line search alpha, max atom move = 1 2.68967e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1926 | 2.1926 | 2.1926 | 0.0 | 80.09 Neigh | 0.15545 | 0.15545 | 0.15545 | 0.0 | 5.68 Comm | 0.09569 | 0.09569 | 0.09569 | 0.0 | 3.50 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.05 Other | | 0.2924 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52170 ave 52170 max 52170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52170 Ave neighs/atom = 449.741 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710481 -599.07759 -599.07759 -96.813677 -604.07186 547.30346 -233.67263 -599.07759 0 710500 -599.07793 -599.07793 -3.8659461 15.73793 -6.617772 -20.717997 -599.07793 0 710600 -599.07796 -599.07796 -4.725941 3.6626231 -14.939955 -2.9004909 -599.07796 0 710700 -599.07796 -599.07796 -0.50801494 0.49651601 -0.3713978 -1.649163 -599.07796 0 710800 -599.07796 -599.07796 0.32719734 0.57559744 0.47198213 -0.065987546 -599.07796 0 710900 -599.07796 -599.07796 0.017968069 0.029717989 0.020742997 0.0034432218 -599.07796 0 711000 -599.07796 -599.07796 -0.00023925215 -0.0016094902 2.6885302e-05 0.00086484841 -599.07796 0 711100 -599.07796 -599.07796 -5.8974562e-05 -0.00016185596 0.00034037098 -0.00035543871 -599.07796 0 711200 -599.07796 -599.07796 5.49548e-06 7.5077731e-06 8.5279373e-06 4.5072951e-07 -599.07796 0 711221 -599.07796 -599.07796 2.8742495e-08 -8.6146884e-08 -4.9764891e-07 6.7002328e-07 -599.07796 0 Loop time of 1.55978 on 1 procs for 740 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.077594467 -599.077961296 -599.077961296 Force two-norm initial, final = 1.44002 1.75379e-09 Force max component initial, final = 1.02287 1.13455e-09 Final line search alpha, max atom move = 1 1.13455e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1443 | 1.1443 | 1.1443 | 0.0 | 73.36 Neigh | 0.20654 | 0.20654 | 0.20654 | 0.0 | 13.24 Comm | 0.081519 | 0.081519 | 0.081519 | 0.0 | 5.23 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.05 Other | | 0.1265 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711221 -598.96527 -598.96527 302.5421 -665.74107 643.72132 929.64604 -598.96527 0 711300 -598.9686 -598.9686 -34.183187 -57.905645 -34.349617 -10.294301 -598.9686 0 711400 -598.96865 -598.96865 0.87904405 1.2689425 -0.43343615 1.8016258 -598.96865 0 711500 -598.96865 -598.96865 -0.65204399 -0.88037494 -1.6685143 0.59275723 -598.96865 0 711600 -598.96865 -598.96865 0.2264833 1.2140518 -0.86473409 0.33013223 -598.96865 0 711700 -598.96865 -598.96865 0.049696663 0.10025553 -0.27358871 0.32242317 -598.96865 0 711800 -598.96865 -598.96865 0.015711661 0.035942384 0.010078374 0.0011142246 -598.96865 0 711861 -598.96865 -598.96865 -0.056170502 -0.056815807 -0.033742178 -0.077953521 -598.96865 0 Loop time of 1.34295 on 1 procs for 640 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.965268062 -598.968648256 -598.968648256 Force two-norm initial, final = 2.2612 0.000189248 Force max component initial, final = 1.5741 0.000131987 Final line search alpha, max atom move = 1 0.000131987 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 79.55 Neigh | 0.11536 | 0.11536 | 0.11536 | 0.0 | 8.59 Comm | 0.040209 | 0.040209 | 0.040209 | 0.0 | 2.99 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.1182 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711861 -598.75188 -598.75188 614.13919 -620.30323 688.78444 1773.9364 -598.75188 0 711900 -598.76249 -598.76249 22.119863 11.022565 26.926827 28.410197 -598.76249 0 712000 -598.76315 -598.76315 -4.139842 -5.8955174 -4.0938219 -2.4301867 -598.76315 0 712100 -598.76317 -598.76317 0.51962979 0.28554969 0.80761325 0.46572644 -598.76317 0 712200 -598.76317 -598.76317 0.01596949 -0.015008168 0.032981683 0.029934954 -598.76317 0 712300 -598.76317 -598.76317 0.23734563 0.096421662 0.17134064 0.44427458 -598.76317 0 712400 -598.76317 -598.76317 -0.042912978 -0.15822917 0.10775268 -0.078262438 -598.76317 0 712500 -598.76317 -598.76317 -0.015667488 0.025925501 0.08921626 -0.16214422 -598.76317 0 712513 -598.76317 -598.76317 0.025819924 0.090912656 0.055443546 -0.068896431 -598.76317 0 Loop time of 1.49734 on 1 procs for 652 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.75188491 -598.763174232 -598.763174232 Force two-norm initial, final = 3.48245 0.000232299 Force max component initial, final = 3.00401 0.000154019 Final line search alpha, max atom move = 1 0.000154019 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 73.93 Neigh | 0.22002 | 0.22002 | 0.22002 | 0.0 | 14.69 Comm | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.07 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.05 Other | | 0.1234 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712513 -598.49678 -598.49678 787.05923 -558.23703 664.39744 2255.0173 -598.49678 0 712600 -598.51359 -598.51359 28.079473 58.731268 -41.419399 66.92655 -598.51359 0 712700 -598.51367 -598.51367 -2.1495679 -2.1857241 1.8162137 -6.0791933 -598.51367 0 712800 -598.51367 -598.51367 -0.198513 -0.0052638264 -0.21133088 -0.3789443 -598.51367 0 712900 -598.51368 -598.51368 0.040156414 0.13124087 -0.0028770728 -0.0078945517 -598.51368 0 713000 -598.51368 -598.51368 0.048201343 0.037467228 0.060567343 0.046569458 -598.51368 0 713100 -598.51368 -598.51368 -0.00031634026 -0.0011182998 0.00013390938 3.5369668e-05 -598.51368 0 713200 -598.51368 -598.51368 -0.00038924182 -0.00069600987 -0.00015300246 -0.00031871311 -598.51368 0 713300 -598.51368 -598.51368 -1.2284276e-07 -1.4024802e-07 -1.5549057e-07 -7.27897e-08 -598.51368 0 713362 -598.51368 -598.51368 -2.2030173e-08 -3.4341402e-08 -3.1448646e-08 -3.0047185e-10 -598.51368 0 Loop time of 1.51299 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.496783259 -598.513675491 -598.513675491 Force two-norm initial, final = 4.20956 9.03367e-11 Force max component initial, final = 3.81955 5.81941e-11 Final line search alpha, max atom move = 1 5.81941e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 76.73 Neigh | 0.14381 | 0.14381 | 0.14381 | 0.0 | 9.51 Comm | 0.057646 | 0.057646 | 0.057646 | 0.0 | 3.81 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1494 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 130 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713362 -598.24274 -598.24274 797.93183 -487.98775 587.99042 2293.7928 -598.24274 0 713400 -598.25915 -598.25915 -40.56774 -50.195236 -19.186909 -52.321074 -598.25915 0 713500 -598.26022 -598.26022 -4.4571211 -23.249495 12.431809 -2.5536772 -598.26022 0 713600 -598.26028 -598.26028 -0.41203481 -0.14092336 -0.13887946 -0.95630162 -598.26028 0 713700 -598.26029 -598.26029 0.37353468 -0.14442311 0.39914911 0.86587803 -598.26029 0 713800 -598.26029 -598.26029 -0.32564856 -0.11532885 -0.41182812 -0.44978872 -598.26029 0 713900 -598.26029 -598.26029 -0.098494524 0.018790773 -0.24017911 -0.074095235 -598.26029 0 714000 -598.26029 -598.26029 -0.11240213 -0.18227392 -0.17444384 0.019511361 -598.26029 0 714100 -598.26029 -598.26029 -0.02169422 -0.030368151 -0.016149737 -0.018564773 -598.26029 0 714200 -598.26029 -598.26029 -3.8386156e-05 0.00012150967 -0.00014559931 -9.1068831e-05 -598.26029 0 714207 -598.26029 -598.26029 2.0653311e-05 -5.2678601e-05 -0.00031320198 0.00042784051 -598.26029 0 Loop time of 2.12301 on 1 procs for 845 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.242742683 -598.260286077 -598.260286077 Force two-norm initial, final = 4.21752 9.08093e-07 Force max component initial, final = 3.88635 7.24848e-07 Final line search alpha, max atom move = 1 7.24848e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6094 | 1.6094 | 1.6094 | 0.0 | 75.81 Neigh | 0.2516 | 0.2516 | 0.2516 | 0.0 | 11.85 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 2.88 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.1996 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 208 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714207 -598.01481 -598.01481 725.66823 -411.3649 493.36079 2095.0088 -598.01481 0 714300 -598.02886 -598.02886 -1.3149007 -5.6787124 -6.592912 8.3269223 -598.02886 0 714400 -598.02933 -598.02933 4.3670071 -3.6319055 9.2527519 7.480175 -598.02933 0 714500 -598.02933 -598.02933 0.47973188 0.37667237 0.54563143 0.51689183 -598.02933 0 714600 -598.02933 -598.02933 -0.51307206 -1.6377872 0.77785945 -0.6792884 -598.02933 0 714700 -598.02933 -598.02933 -1.1698694 -1.2639495 -0.8695702 -1.3760885 -598.02933 0 714800 -598.02933 -598.02933 -0.076140769 -0.16258049 -0.37696436 0.31112254 -598.02933 0 714900 -598.02933 -598.02933 -0.11625224 0.50575129 0.025456534 -0.87996455 -598.02933 0 715000 -598.02933 -598.02933 -0.040513599 -0.094135095 0.0051983372 -0.03260404 -598.02933 0 715100 -598.02933 -598.02933 0.00049341015 0.0032597433 0.0008849455 -0.0026644584 -598.02933 0 715200 -598.02933 -598.02933 -0.00014744095 3.7615938e-05 -0.00030675654 -0.00017318225 -598.02933 0 715300 -598.02933 -598.02933 6.9794803e-07 6.1326123e-05 -3.5712639e-06 -5.5661015e-05 -598.02933 0 715327 -598.02933 -598.02933 1.4810555e-07 -1.7065189e-06 4.5981354e-06 -2.4472998e-06 -598.02933 0 Loop time of 1.88359 on 1 procs for 1120 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.014814209 -598.029332216 -598.029332216 Force two-norm initial, final = 3.82459 1.17237e-08 Force max component initial, final = 3.55065 7.79477e-09 Final line search alpha, max atom move = 1 7.79477e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 77.47 Neigh | 0.17691 | 0.17691 | 0.17691 | 0.0 | 9.39 Comm | 0.075108 | 0.075108 | 0.075108 | 0.0 | 3.99 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.07 Other | | 0.1709 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715327 -597.82523 -597.82523 619.87663 -315.42198 398.46216 1776.5897 -597.82523 0 715400 -597.83531 -597.83531 -39.663074 33.057142 -74.235713 -77.810651 -597.83531 0 715500 -597.83556 -597.83556 -3.2264374 -5.9821643 -2.3827718 -1.3143762 -597.83556 0 715600 -597.83557 -597.83557 -3.9979924 -5.003639 -1.8020677 -5.1882705 -597.83557 0 715700 -597.83557 -597.83557 -0.71642743 -1.4841333 1.0438854 -1.7090344 -597.83557 0 715800 -597.83557 -597.83557 -0.00097372376 0.017902394 0.032987506 -0.053811071 -597.83557 0 715900 -597.83557 -597.83557 0.0018549843 0.002377894 -0.00020422862 0.0033912875 -597.83557 0 715953 -597.83557 -597.83557 3.8404021e-05 3.8694185e-05 4.2120829e-05 3.4397049e-05 -597.83557 0 Loop time of 1.20535 on 1 procs for 626 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.825226531 -597.835568644 -597.835568644 Force two-norm initial, final = 3.22442 1.38831e-07 Force max component initial, final = 3.01183 7.14221e-08 Final line search alpha, max atom move = 1 7.14221e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81949 | 0.81949 | 0.81949 | 0.0 | 67.99 Neigh | 0.22618 | 0.22618 | 0.22618 | 0.0 | 18.76 Comm | 0.042771 | 0.042771 | 0.042771 | 0.0 | 3.55 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.1161 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715953 -597.68098 -597.68098 478.12991 -234.67038 298.38572 1370.6744 -597.68098 0 716000 -597.68683 -597.68683 96.384867 65.662253 121.41563 102.07672 -597.68683 0 716100 -597.6871 -597.6871 -1.068855 -3.697235 3.9929466 -3.5022766 -597.6871 0 716200 -597.68712 -597.68712 -0.039362124 -0.41463636 0.70571796 -0.40916797 -597.68712 0 716300 -597.68712 -597.68712 0.94456936 -0.062260504 0.55245474 2.3435138 -597.68712 0 716400 -597.68712 -597.68712 0.0013215989 -0.0031833875 0.0046572172 0.002490967 -597.68712 0 716500 -597.68712 -597.68712 0.00011973924 6.0166712e-05 0.0003649519 -6.5900878e-05 -597.68712 0 716600 -597.68712 -597.68712 5.6461452e-05 -3.854056e-05 0.00014637868 6.1546229e-05 -597.68712 0 716700 -597.68712 -597.68712 -8.1756312e-08 -5.0530742e-08 -4.2332881e-08 -1.5240531e-07 -597.68712 0 716765 -597.68712 -597.68712 3.3441494e-09 5.5013284e-09 3.1759182e-09 1.3552016e-09 -597.68712 0 Loop time of 1.45244 on 1 procs for 812 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.680982381 -597.68712203 -597.68712203 Force two-norm initial, final = 2.48098 2.32922e-11 Force max component initial, final = 2.32426 9.33083e-12 Final line search alpha, max atom move = 1 9.33083e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 75.58 Neigh | 0.15547 | 0.15547 | 0.15547 | 0.0 | 10.70 Comm | 0.073015 | 0.073015 | 0.073015 | 0.0 | 5.03 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.1251 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716765 -597.58494 -597.58494 310.16759 -170.42073 194.06249 906.86101 -597.58494 0 716800 -597.5875 -597.5875 -108.40654 -117.91855 -136.14378 -71.157282 -597.5875 0 716900 -597.58768 -597.58768 -11.994966 -1.8419557 11.142636 -45.285579 -597.58768 0 717000 -597.58769 -597.58769 -0.18985702 -1.2610044 -0.38081048 1.0722438 -597.58769 0 717100 -597.58769 -597.58769 -0.17597309 -0.79780408 -0.32474097 0.59462579 -597.58769 0 717200 -597.58769 -597.58769 0.018638635 0.0033621598 0.026236925 0.02631682 -597.58769 0 717300 -597.58769 -597.58769 0.00023726038 0.010323266 -0.0026551923 -0.0069562927 -597.58769 0 717400 -597.58769 -597.58769 9.7093113e-05 0.0081910491 -0.00017675475 -0.007723015 -597.58769 0 717500 -597.58769 -597.58769 0.0008406038 0.00067585404 0.00080104197 0.0010449154 -597.58769 0 717600 -597.58769 -597.58769 9.3895952e-07 8.0427201e-07 1.5301154e-06 4.8249118e-07 -597.58769 0 717611 -597.58769 -597.58769 -2.9811847e-08 1.6151396e-07 -2.1776735e-07 -3.3182149e-08 -597.58769 0 Loop time of 2.10018 on 1 procs for 846 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.584938484 -597.587688281 -597.587688281 Force two-norm initial, final = 1.64524 4.89492e-10 Force max component initial, final = 1.53807 3.69384e-10 Final line search alpha, max atom move = 1 3.69384e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 77.96 Neigh | 0.17761 | 0.17761 | 0.17761 | 0.0 | 8.46 Comm | 0.094988 | 0.094988 | 0.094988 | 0.0 | 4.52 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.1891 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717611 -597.53832 -597.53832 155.82647 -72.004805 92.038898 447.44531 -597.53832 0 717700 -597.53899 -597.53899 -0.19252271 0.1581982 0.17988151 -0.91564785 -597.53899 0 717800 -597.53899 -597.53899 -0.064927063 -0.043869661 0.099685546 -0.25059707 -597.53899 0 717900 -597.53899 -597.53899 -0.2515749 -0.24468452 -0.26014828 -0.2498919 -597.53899 0 718000 -597.53899 -597.53899 7.7539653e-05 9.0242657e-05 -9.580666e-06 0.00015195697 -597.53899 0 718056 -597.53899 -597.53899 -1.6005358e-05 -1.7969745e-05 -1.3941573e-05 -1.6104755e-05 -597.53899 0 Loop time of 0.931451 on 1 procs for 445 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.538319162 -597.538993943 -597.538993943 Force two-norm initial, final = 0.806943 5.62783e-08 Force max component initial, final = 0.758982 3.04836e-08 Final line search alpha, max atom move = 1 3.04836e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74832 | 0.74832 | 0.74832 | 0.0 | 80.34 Neigh | 0.084514 | 0.084514 | 0.084514 | 0.0 | 9.07 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 2.94 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.07066 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718056 -597.54119 -597.54119 -5.5096758 2.6785953 -2.9401844 -16.267438 -597.54119 0 718100 -597.54119 -597.54119 0.053258169 2.1041383 -1.7499751 -0.19438868 -597.54119 0 718200 -597.54119 -597.54119 -0.064054766 -0.028371487 -0.088206621 -0.075586189 -597.54119 0 718300 -597.54119 -597.54119 -0.00021688266 0.0011504636 -0.0016408313 -0.00016028021 -597.54119 0 718342 -597.54119 -597.54119 -0.00194729 -0.0013188469 -0.0020365076 -0.0024865155 -597.54119 0 Loop time of 0.3955 on 1 procs for 286 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.541192525 -597.541193318 -597.541193318 Force two-norm initial, final = 0.0290722 5.90752e-06 Force max component initial, final = 0.0275956 4.21805e-06 Final line search alpha, max atom move = 1 4.21805e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33524 | 0.33524 | 0.33524 | 0.0 | 84.76 Neigh | 0.0065107 | 0.0065107 | 0.0065107 | 0.0 | 1.65 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 3.74 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.07 Other | | 0.03861 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718342 -597.5937 -597.5937 -165.88764 77.411621 -97.973602 -477.10095 -597.5937 0 718400 -597.59444 -597.59444 48.526951 76.205478 53.756494 15.618881 -597.59444 0 718500 -597.59447 -597.59447 1.039781 0.19997746 1.9343801 0.98498536 -597.59447 0 718600 -597.59447 -597.59447 0.36495859 1.4307018 -2.1557162 1.8198901 -597.59447 0 718700 -597.59447 -597.59447 0.00046234432 0.029965799 -0.020134895 -0.0084438708 -597.59447 0 718731 -597.59447 -597.59447 -0.0042384187 -0.0055025008 -0.00355855 -0.0036542054 -597.59447 0 Loop time of 0.711294 on 1 procs for 389 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.593704746 -597.594470068 -597.594470068 Force two-norm initial, final = 0.859368 2.52336e-05 Force max component initial, final = 0.809337 9.33347e-06 Final line search alpha, max atom move = 1 9.33347e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4856 | 0.4856 | 0.4856 | 0.0 | 68.27 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 19.77 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 3.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.0575 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718731 -597.69561 -597.69561 -291.34465 171.13612 -166.98067 -878.18941 -597.69561 0 718800 -597.69832 -597.69832 -7.1062362 -8.6377176 1.3983524 -14.079343 -597.69832 0 718900 -597.69841 -597.69841 0.17833735 -2.7010644 5.8500467 -2.6139703 -597.69841 0 719000 -597.69841 -597.69841 0.74597861 -0.14947828 1.5503955 0.83701861 -597.69841 0 719100 -597.69841 -597.69841 0.077990857 -0.18006082 0.37589105 0.038142331 -597.69841 0 719200 -597.69841 -597.69841 -0.038105109 -0.013240247 -0.056870654 -0.044204427 -597.69841 0 719205 -597.69841 -597.69841 0.0046316825 -0.033404242 0.013281147 0.034018142 -597.69841 0 Loop time of 0.834678 on 1 procs for 474 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.695610351 -597.698407478 -597.698407478 Force two-norm initial, final = 1.58923 8.42451e-05 Force max component initial, final = 1.48962 5.77039e-05 Final line search alpha, max atom move = 1 5.77039e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58703 | 0.58703 | 0.58703 | 0.0 | 70.33 Neigh | 0.14563 | 0.14563 | 0.14563 | 0.0 | 17.45 Comm | 0.031602 | 0.031602 | 0.031602 | 0.0 | 3.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.06978 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719205 -597.84525 -597.84525 -446.20898 226.50307 -274.06968 -1291.0603 -597.84525 0 719300 -597.85116 -597.85116 22.541036 -57.571765 124.53035 0.66451875 -597.85116 0 719400 -597.85129 -597.85129 7.074393 2.0799691 14.299353 4.8438572 -597.85129 0 719500 -597.85129 -597.85129 0.72372686 1.4749741 2.0350329 -1.3388264 -597.85129 0 719600 -597.8513 -597.8513 0.24392094 -1.6844207 -0.93012046 3.3463039 -597.8513 0 719700 -597.8513 -597.8513 0.030859257 0.025043606 0.034454149 0.033080017 -597.8513 0 719800 -597.8513 -597.8513 0.0017728742 -0.005342228 0.0067213729 0.0039394777 -597.8513 0 719843 -597.8513 -597.8513 -0.00016702928 -0.00048621338 -0.00028112164 0.00026624717 -597.8513 0 Loop time of 1.03462 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.845251436 -597.851295488 -597.851295488 Force two-norm initial, final = 2.33644 1.14793e-06 Force max component initial, final = 2.18967 8.24434e-07 Final line search alpha, max atom move = 1 8.24434e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73896 | 0.73896 | 0.73896 | 0.0 | 71.42 Neigh | 0.16784 | 0.16784 | 0.16784 | 0.0 | 16.22 Comm | 0.04032 | 0.04032 | 0.04032 | 0.0 | 3.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.08672 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719843 -598.03883 -598.03883 -575.51769 298.21772 -375.09978 -1649.671 -598.03883 0 719900 -598.04841 -598.04841 29.594119 27.496536 27.643705 33.642116 -598.04841 0 720000 -598.04881 -598.04881 -23.687902 -7.4454202 -32.274229 -31.344056 -598.04881 0 720100 -598.04882 -598.04882 -4.7290308 -5.4406974 0.70512351 -9.4515186 -598.04882 0 720200 -598.04883 -598.04883 -0.070490375 -0.1407375 -0.028990323 -0.041743304 -598.04883 0 720300 -598.04883 -598.04883 -0.0082575355 -0.017298061 -0.016441265 0.0089667194 -598.04883 0 720400 -598.04883 -598.04883 -0.01779992 -0.020960602 0.015433879 -0.047873039 -598.04883 0 720434 -598.04883 -598.04883 -0.0011647133 -0.0065572455 -0.00079440385 0.0038575096 -598.04883 0 Loop time of 1.61569 on 1 procs for 591 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.038834555 -598.048825427 -598.048825427 Force two-norm initial, final = 2.99592 1.71443e-05 Force max component initial, final = 2.79733 1.11156e-05 Final line search alpha, max atom move = 1 1.11156e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.088 | 1.088 | 1.088 | 0.0 | 67.34 Neigh | 0.32735 | 0.32735 | 0.32735 | 0.0 | 20.26 Comm | 0.064992 | 0.064992 | 0.064992 | 0.0 | 4.02 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.1344 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720434 -598.26911 -598.26911 -666.2523 355.30799 -451.58552 -1902.4794 -598.26911 0 720500 -598.28252 -598.28252 -7.7566024 7.4187119 -24.623959 -6.0645603 -598.28252 0 720600 -598.28289 -598.28289 -10.886674 -13.588074 6.8583484 -25.930297 -598.28289 0 720700 -598.2829 -598.2829 3.2897558 -0.91476861 2.9176054 7.8664306 -598.2829 0 720800 -598.2829 -598.2829 -0.0063724936 -0.049261553 -0.025542368 0.05568644 -598.2829 0 720900 -598.2829 -598.2829 0.0043469755 -0.054770225 -0.025376612 0.093187764 -598.2829 0 721000 -598.2829 -598.2829 -0.0010781776 -0.008143338 1.9036076e-05 0.0048897692 -598.2829 0 721100 -598.2829 -598.2829 -0.00057121158 -0.007461025 -0.0089854788 0.014732869 -598.2829 0 721200 -598.2829 -598.2829 -1.8637187e-05 -0.00040377909 -0.00041127134 0.00075913887 -598.2829 0 721251 -598.2829 -598.2829 4.2685537e-08 1.7215765e-06 -2.3827185e-06 7.8919866e-07 -598.2829 0 Loop time of 1.77603 on 1 procs for 817 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.269114428 -598.282902344 -598.282902344 Force two-norm initial, final = 3.46746 7.2226e-09 Force max component initial, final = 3.22521 4.03839e-09 Final line search alpha, max atom move = 1 4.03839e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2793 | 1.2793 | 1.2793 | 0.0 | 72.03 Neigh | 0.24731 | 0.24731 | 0.24731 | 0.0 | 13.92 Comm | 0.066388 | 0.066388 | 0.066388 | 0.0 | 3.74 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.06 Other | | 0.1818 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721251 -598.52204 -598.52204 -709.22508 436.14502 -522.2753 -2041.545 -598.52204 0 721300 -598.537 -598.537 -19.554092 5.4042966 -42.81989 -21.246682 -598.537 0 721400 -598.53811 -598.53811 3.1736952 6.5334831 6.0226483 -3.0350459 -598.53811 0 721500 -598.53818 -598.53818 -1.8424886 -1.0303853 -3.0745843 -1.4224962 -598.53818 0 721600 -598.53818 -598.53818 0.32315691 -1.9341415 9.5761302 -6.672518 -598.53818 0 721700 -598.53818 -598.53818 -2.8130635 -4.2203006 -1.5202265 -2.6986633 -598.53818 0 721800 -598.53818 -598.53818 0.048938385 0.10805629 -0.28984081 0.32859968 -598.53818 0 721836 -598.53818 -598.53818 0.0064065354 0.064180985 -0.0033533473 -0.041608031 -598.53818 0 Loop time of 1.49538 on 1 procs for 585 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.522037186 -598.538183018 -598.538183018 Force two-norm initial, final = 3.75299 0.000175778 Force max component initial, final = 3.45996 0.000108725 Final line search alpha, max atom move = 1 0.000108725 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99877 | 0.99877 | 0.99877 | 0.0 | 66.79 Neigh | 0.28451 | 0.28451 | 0.28451 | 0.0 | 19.03 Comm | 0.061206 | 0.061206 | 0.061206 | 0.0 | 4.09 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.05 Other | | 0.15 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 187 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721836 -598.77192 -598.77192 -670.70618 514.70095 -581.83694 -1944.9825 -598.77192 0 721900 -598.78634 -598.78634 15.274153 -67.901015 133.89264 -20.169164 -598.78634 0 722000 -598.78702 -598.78702 -6.324862 -7.1157038 -4.7501877 -7.1086945 -598.78702 0 722100 -598.78712 -598.78712 0.69172966 -0.93312204 3.2595235 -0.25121251 -598.78712 0 722200 -598.78712 -598.78712 -1.3519745 -0.74664142 -1.5212906 -1.7879915 -598.78712 0 722300 -598.78712 -598.78712 -0.13009958 -0.045132517 -0.11171244 -0.23345379 -598.78712 0 722400 -598.78712 -598.78712 -0.086983161 -0.22925633 -0.12162512 0.089931967 -598.78712 0 722422 -598.78712 -598.78712 -0.061347309 0.026486861 -0.12259718 -0.087931605 -598.78712 0 Loop time of 1.31006 on 1 procs for 586 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.771919951 -598.787118681 -598.787118681 Force two-norm initial, final = 3.65171 0.000277983 Force max component initial, final = 3.2953 0.000207674 Final line search alpha, max atom move = 1 0.000207674 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88988 | 0.88988 | 0.88988 | 0.0 | 67.93 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 19.13 Comm | 0.0507 | 0.0507 | 0.0507 | 0.0 | 3.87 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1179 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722422 -598.97839 -598.97839 -549.49114 561.11825 -621.5761 -1588.0156 -598.97839 0 722500 -598.98839 -598.98839 -30.16548 -62.115359 -160.88098 132.4999 -598.98839 0 722600 -598.98852 -598.98852 -2.0460261 -1.1968061 -7.0048043 2.0635321 -598.98852 0 722700 -598.98853 -598.98853 -1.5159128 -0.56001495 -1.5757687 -2.4119549 -598.98853 0 722800 -598.98853 -598.98853 -0.92672323 -1.1477041 -0.88416129 -0.74830432 -598.98853 0 722900 -598.98853 -598.98853 0.19546653 0.34212254 0.039014271 0.20526277 -598.98853 0 723000 -598.98853 -598.98853 0.032254615 0.0063879988 0.079097525 0.011278322 -598.98853 0 723100 -598.98853 -598.98853 0.049791663 0.16016096 -0.021687655 0.010901685 -598.98853 0 723200 -598.98853 -598.98853 0.00014459516 0.0008038168 0.0029563274 -0.0033263587 -598.98853 0 723300 -598.98853 -598.98853 1.8302969e-07 -3.5280002e-06 6.0982136e-06 -2.0211243e-06 -598.98853 0 723351 -598.98853 -598.98853 1.0186604e-07 -8.2553398e-07 1.9709969e-06 -8.3986481e-07 -598.98853 0 Loop time of 1.93838 on 1 procs for 929 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.978390438 -598.98852873 -598.98852873 Force two-norm initial, final = 3.12167 3.99603e-09 Force max component initial, final = 2.68974 3.33816e-09 Final line search alpha, max atom move = 1 3.33816e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5002 | 1.5002 | 1.5002 | 0.0 | 77.39 Neigh | 0.17892 | 0.17892 | 0.17892 | 0.0 | 9.23 Comm | 0.065731 | 0.065731 | 0.065731 | 0.0 | 3.39 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.06 Other | | 0.1921 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723351 -599.08718 -599.08718 -277.6323 606.54612 -606.94015 -832.50288 -599.08718 0 723400 -599.08989 -599.08989 26.26531 67.723606 -7.9071454 18.979468 -599.08989 0 723500 -599.09003 -599.09003 -9.1477107 -4.7137501 -20.657565 -2.071817 -599.09003 0 723600 -599.09004 -599.09004 -0.75557773 -1.008499 -2.9454666 1.6872323 -599.09004 0 723700 -599.09004 -599.09004 0.38071791 0.95733569 -0.026353945 0.21117199 -599.09004 0 723800 -599.09004 -599.09004 0.32002041 -0.22928642 0.57268805 0.6166596 -599.09004 0 723900 -599.09004 -599.09004 0.053893785 0.095242651 0.096776083 -0.030337379 -599.09004 0 724000 -599.09004 -599.09004 0.072066821 0.18627385 0.077260543 -0.047333932 -599.09004 0 724100 -599.09004 -599.09004 -0.0016062377 0.0036617454 -0.012071674 0.0035912156 -599.09004 0 724181 -599.09004 -599.09004 -0.00022293742 -0.001180309 -0.0004510096 0.00096250634 -599.09004 0 Loop time of 1.81294 on 1 procs for 830 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.087177684 -599.090041529 -599.090041529 Force two-norm initial, final = 2.0581 2.70458e-06 Force max component initial, final = 1.40976 1.99812e-06 Final line search alpha, max atom move = 1 1.99812e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 73.09 Neigh | 0.23856 | 0.23856 | 0.23856 | 0.0 | 13.16 Comm | 0.069731 | 0.069731 | 0.069731 | 0.0 | 3.85 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.06 Other | | 0.1783 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724181 -599.04556 -599.04556 137.71782 608.90877 -531.97694 336.22162 -599.04556 0 724200 -599.04605 -599.04605 -3.8427697 -43.97202 26.955455 5.4882566 -599.04605 0 724300 -599.04611 -599.04611 -0.5623214 -0.32901863 -1.0237905 -0.33415509 -599.04611 0 724400 -599.04611 -599.04611 0.23307622 0.0023121302 -0.62596922 1.3228857 -599.04611 0 724500 -599.04611 -599.04611 -0.089278134 -0.1445861 -0.15117413 0.027925827 -599.04611 0 724600 -599.04611 -599.04611 0.11976085 0.15507907 0.020379804 0.18382369 -599.04611 0 724700 -599.04611 -599.04611 0.12703533 0.29089884 0.024155626 0.066051531 -599.04611 0 724759 -599.04611 -599.04611 -0.086696224 -0.036851095 -0.17502598 -0.048211598 -599.04611 0 Loop time of 1.08956 on 1 procs for 578 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.04555914 -599.04610979 -599.04610979 Force two-norm initial, final = 1.49025 0.000325282 Force max component initial, final = 1.03102 0.000296416 Final line search alpha, max atom move = 1 0.000296416 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83053 | 0.83053 | 0.83053 | 0.0 | 76.23 Neigh | 0.10085 | 0.10085 | 0.10085 | 0.0 | 9.26 Comm | 0.040327 | 0.040327 | 0.040327 | 0.0 | 3.70 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.117 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724759 -598.83246 -598.83246 624.76451 550.24047 -403.89472 1727.9478 -598.83246 0 724800 -598.84248 -598.84248 -18.448052 20.530029 41.74313 -117.61732 -598.84248 0 724900 -598.84291 -598.84291 16.198943 -8.1594559 18.472453 38.283834 -598.84291 0 725000 -598.84294 -598.84294 2.9675809 4.8733496 1.6695121 2.359881 -598.84294 0 725100 -598.84294 -598.84294 -1.6445334 -2.8111836 0.055398203 -2.1778149 -598.84294 0 725200 -598.84294 -598.84294 0.73183349 0.81909874 0.78808297 0.58831876 -598.84294 0 725300 -598.84294 -598.84294 -0.14400093 0.27359824 -0.70818701 0.00258597 -598.84294 0 725400 -598.84294 -598.84294 -0.020837642 -0.0128962 -0.019170554 -0.030446173 -598.84294 0 725500 -598.84294 -598.84294 -0.011425846 -0.0025476561 0.0050981404 -0.036828023 -598.84294 0 725600 -598.84294 -598.84294 0.0004383009 0.00086683716 0.00042743032 2.0635223e-05 -598.84294 0 725700 -598.84294 -598.84294 8.0885079e-07 1.3396816e-07 8.8764306e-08 2.2038199e-06 -598.84294 0 725788 -598.84294 -598.84294 -5.9085388e-07 1.5603551e-07 -1.6771459e-06 -2.5145127e-07 -598.84294 0 Loop time of 1.85767 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.832464807 -598.842944024 -598.842944024 Force two-norm initial, final = 3.23865 2.89842e-09 Force max component initial, final = 2.92594 2.84085e-09 Final line search alpha, max atom move = 1 2.84085e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 75.53 Neigh | 0.19614 | 0.19614 | 0.19614 | 0.0 | 10.56 Comm | 0.071231 | 0.071231 | 0.071231 | 0.0 | 3.83 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.06 Other | | 0.1857 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52265 ave 52265 max 52265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52265 Ave neighs/atom = 450.56 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725788 -598.479 -598.479 1071.6241 443.46634 -250.3688 3021.7747 -598.479 0 725800 -598.50308 -598.50308 -14.608891 -74.566622 38.36202 -7.6220697 -598.50308 0 725900 -598.50871 -598.50871 -2.4876517 -51.034393 -49.561641 93.133079 -598.50871 0 726000 -598.50892 -598.50892 -14.368905 -26.939165 6.4135821 -22.581133 -598.50892 0 726100 -598.50893 -598.50893 -1.1120438 0.16352438 2.0724007 -5.5720565 -598.50893 0 726200 -598.50893 -598.50893 -0.60069851 -0.56107313 -0.59014752 -0.65087488 -598.50893 0 726300 -598.50893 -598.50893 -0.023287087 -0.0033742454 0.072158447 -0.13864546 -598.50893 0 726400 -598.50893 -598.50893 -0.012162164 -0.0019447522 -0.033777124 -0.00076461568 -598.50893 0 726500 -598.50893 -598.50893 0.00010330837 -0.0048964685 0.0055007037 -0.00029431015 -598.50893 0 726600 -598.50893 -598.50893 -7.4746424e-07 -7.3749051e-07 -5.9409097e-07 -9.1081124e-07 -598.50893 0 726635 -598.50893 -598.50893 7.2961248e-08 5.68232e-07 7.1644722e-07 -1.0657955e-06 -598.50893 0 Loop time of 1.56755 on 1 procs for 847 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.479000893 -598.508929838 -598.508929838 Force two-norm initial, final = 5.35822 2.99147e-09 Force max component initial, final = 5.11794 1.80497e-09 Final line search alpha, max atom move = 1 1.80497e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 75.24 Neigh | 0.1696 | 0.1696 | 0.1696 | 0.0 | 10.82 Comm | 0.060597 | 0.060597 | 0.060597 | 0.0 | 3.87 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1567 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726635 -598.04996 -598.04996 1348.9777 263.7349 -133.02995 3916.228 -598.04996 0 726700 -598.09648 -598.09648 65.075101 -12.909014 111.72035 96.413968 -598.09648 0 726800 -598.09749 -598.09749 7.3714304 18.150341 -3.4816068 7.4455575 -598.09749 0 726900 -598.09751 -598.09751 -6.7412953 -19.964692 3.6914456 -3.9506393 -598.09751 0 727000 -598.09751 -598.09751 -0.084996812 -0.50144535 -0.72686975 0.97332466 -598.09751 0 727100 -598.09751 -598.09751 -0.0076650873 -0.0048311865 -0.016868548 -0.0012955273 -598.09751 0 727200 -598.09751 -598.09751 -3.4652065e-05 0.0052928598 0.0003927845 -0.0057896005 -598.09751 0 727300 -598.09751 -598.09751 -0.0032826951 -0.0031955919 -0.0038423923 -0.0028101011 -598.09751 0 727338 -598.09751 -598.09751 -0.0019459867 -0.0067585604 -0.0010195069 0.0019401072 -598.09751 0 Loop time of 1.51043 on 1 procs for 703 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.04995559 -598.097510562 -598.097510562 Force two-norm initial, final = 6.86845 1.24877e-05 Force max component initial, final = 6.63541 1.14581e-05 Final line search alpha, max atom move = 1 1.14581e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 69.07 Neigh | 0.25371 | 0.25371 | 0.25371 | 0.0 | 16.80 Comm | 0.069021 | 0.069021 | 0.069021 | 0.0 | 4.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.1434 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727338 -597.6052 -597.6052 1450.9761 92.25009 -32.083651 4292.762 -597.6052 0 727400 -597.65985 -597.65985 30.80106 60.746547 70.657977 -39.001345 -597.65985 0 727500 -597.66075 -597.66075 -16.5988 15.485431 -43.34591 -21.935921 -597.66075 0 727600 -597.66082 -597.66082 12.453405 2.4700327 19.835181 15.055001 -597.66082 0 727700 -597.66082 -597.66082 -0.47670889 -0.43197905 -0.48250165 -0.51564597 -597.66082 0 727800 -597.66082 -597.66082 -0.27344913 -0.013512301 -0.49048277 -0.31635231 -597.66082 0 727900 -597.66082 -597.66082 -0.060295194 0.1390426 0.3886812 -0.70860939 -597.66082 0 728000 -597.66082 -597.66082 -0.031192216 -0.04266113 -0.045087319 -0.0058282001 -597.66082 0 728100 -597.66082 -597.66082 -0.0015122222 -0.0056191451 -0.0068026546 0.0078851332 -597.66082 0 728200 -597.66082 -597.66082 0.00029880392 0.00059540623 -0.00021197911 0.00051298466 -597.66082 0 728300 -597.66082 -597.66082 -0.00019626919 -0.00036274362 -0.00022414439 -1.9195704e-06 -597.66082 0 728331 -597.66082 -597.66082 -1.3480309e-05 -2.0364435e-05 0.00012130101 -0.0001413775 -597.66082 0 Loop time of 2.20495 on 1 procs for 993 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.605202082 -597.66082329 -597.66082329 Force two-norm initial, final = 7.51033 3.2616e-07 Force max component initial, final = 7.27697 2.39641e-07 Final line search alpha, max atom move = 1 2.39641e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5994 | 1.5994 | 1.5994 | 0.0 | 72.54 Neigh | 0.31332 | 0.31332 | 0.31332 | 0.0 | 14.21 Comm | 0.082793 | 0.082793 | 0.082793 | 0.0 | 3.75 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.05 Other | | 0.208 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 262 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728331 -597.18244 -597.18244 1426.8567 -37.306949 24.147295 4293.7297 -597.18244 0 728400 -597.23574 -597.23574 -16.460718 64.030824 -97.326259 -16.08672 -597.23574 0 728500 -597.23687 -597.23687 -12.712124 -7.1725408 -39.651431 8.6876 -597.23687 0 728600 -597.23692 -597.23692 -8.252328 -11.398912 -16.271925 2.9138528 -597.23692 0 728700 -597.23693 -597.23693 0.87124324 1.2328824 1.2233102 0.15753711 -597.23693 0 728800 -597.23693 -597.23693 -0.0063260049 -0.055330372 -0.047402625 0.083754983 -597.23693 0 728900 -597.23693 -597.23693 -0.0011712055 0.0091060268 -0.0084291769 -0.0041904663 -597.23693 0 729000 -597.23693 -597.23693 -0.00019424548 0.00057708675 0.0007974798 -0.001957303 -597.23693 0 729100 -597.23693 -597.23693 8.8276707e-06 3.7361564e-05 -2.0925966e-05 1.0047414e-05 -597.23693 0 729142 -597.23693 -597.23693 -8.0078432e-08 -1.9573013e-08 -5.254371e-09 -2.1540791e-07 -597.23693 0 Loop time of 2.42008 on 1 procs for 811 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.182436414 -597.236930796 -597.236930796 Force two-norm initial, final = 7.50809 3.8606e-10 Force max component initial, final = 7.28259 3.65333e-10 Final line search alpha, max atom move = 1 3.65333e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 73.75 Neigh | 0.34213 | 0.34213 | 0.34213 | 0.0 | 14.14 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 4.62 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.04 Other | | 0.1802 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 248 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729142 -596.79957 -596.79957 1323.1758 -123.24097 52.469496 4040.2988 -596.79957 0 729200 -596.84557 -596.84557 73.833191 112.45371 61.39816 47.647697 -596.84557 0 729300 -596.84738 -596.84738 6.5819759 3.553462 7.1841253 9.0083402 -596.84738 0 729400 -596.84739 -596.84739 -2.4861262 -1.7449866 -7.439091 1.7256989 -596.84739 0 729500 -596.8474 -596.8474 -1.4286621 -2.903402 -1.245397 -0.13718735 -596.8474 0 729600 -596.8474 -596.8474 -0.00039623935 -0.05599063 -0.09287418 0.14767609 -596.8474 0 729621 -596.8474 -596.8474 -0.089327295 -0.013258444 -0.096260019 -0.15846342 -596.8474 0 Loop time of 1.41882 on 1 procs for 479 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.799567744 -596.847396276 -596.847396276 Force two-norm initial, final = 7.0654 0.000366176 Force max component initial, final = 6.85658 0.00026891 Final line search alpha, max atom move = 1 0.00026891 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88415 | 0.88415 | 0.88415 | 0.0 | 62.32 Neigh | 0.33347 | 0.33347 | 0.33347 | 0.0 | 23.50 Comm | 0.06532 | 0.06532 | 0.06532 | 0.0 | 4.60 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.04 Other | | 0.1351 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729621 -596.75433 -596.75433 285.9819 68.010735 -94.365217 884.30019 -596.75433 0 729700 -596.75682 -596.75682 -48.493471 -30.275 -89.529744 -25.675671 -596.75682 0 729800 -596.75685 -596.75685 1.8864669 -0.14761331 1.6242338 4.1827802 -596.75685 0 729900 -596.75686 -596.75686 -1.564818 -1.5756263 -2.4661422 -0.65268536 -596.75686 0 730000 -596.75686 -596.75686 0.79688487 -0.67197951 1.4092425 1.6533916 -596.75686 0 730100 -596.75686 -596.75686 0.064980945 -0.041086261 0.099664917 0.13636418 -596.75686 0 730200 -596.75686 -596.75686 0.031864424 0.022930958 0.066508586 0.0061537264 -596.75686 0 730253 -596.75686 -596.75686 -0.08259153 -0.077905325 -0.14647153 -0.023397735 -596.75686 0 Loop time of 1.83666 on 1 procs for 632 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.754330907 -596.756857465 -596.756857465 Force two-norm initial, final = 1.55789 0.000293891 Force max component initial, final = 1.50151 0.00024874 Final line search alpha, max atom move = 1 0.00024874 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 72.99 Neigh | 0.26298 | 0.26298 | 0.26298 | 0.0 | 14.32 Comm | 0.071759 | 0.071759 | 0.071759 | 0.0 | 3.91 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Other | | 0.1604 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730253 -596.37389 -596.37389 1198.2297 -137.73866 44.011364 3688.4165 -596.37389 0 730300 -596.4113 -596.4113 -36.57098 433.39591 -318.23507 -224.87377 -596.4113 0 730400 -596.41275 -596.41275 -10.683046 26.828779 -97.705019 38.827102 -596.41275 0 730500 -596.41299 -596.41299 1.3197806 3.4442049 -1.9036169 2.4187538 -596.41299 0 730600 -596.41299 -596.41299 1.0808856 0.85164994 0.74212205 1.648885 -596.41299 0 730700 -596.41299 -596.41299 -0.36683121 0.52884797 -0.65408446 -0.97525715 -596.41299 0 730800 -596.41299 -596.41299 -0.051869264 -0.068878956 0.022756161 -0.109485 -596.41299 0 730900 -596.41299 -596.41299 -0.0015200682 -0.00072692974 0.0010543221 -0.0048875971 -596.41299 0 730959 -596.41299 -596.41299 0.0012335943 0.0011892381 0.0013416366 0.0011699081 -596.41299 0 Loop time of 2.14468 on 1 procs for 706 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.373888659 -596.412991511 -596.412991511 Force two-norm initial, final = 6.44684 3.94465e-06 Force max component initial, final = 6.26364 2.2794e-06 Final line search alpha, max atom move = 1 2.2794e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 71.11 Neigh | 0.34917 | 0.34917 | 0.34917 | 0.0 | 16.28 Comm | 0.072309 | 0.072309 | 0.072309 | 0.0 | 3.37 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.1973 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730959 -596.09086 -596.09086 998.5301 -199.29226 43.741961 3151.1406 -596.09086 0 731000 -596.11845 -596.11845 -145.14236 -161.22589 -80.724766 -193.47642 -596.11845 0 731100 -596.1199 -596.1199 -3.9028477 -8.3845742 -13.1559 9.8319315 -596.1199 0 731200 -596.11994 -596.11994 -1.8107496 -5.9836111 -3.0507878 3.60215 -596.11994 0 731300 -596.11994 -596.11994 -4.492532 -2.4016818 -7.0600236 -4.0158906 -596.11994 0 731400 -596.11994 -596.11994 -0.028549672 -0.0027846112 -0.19041983 0.10755542 -596.11994 0 731500 -596.11994 -596.11994 0.02492273 0.029203984 0.014988021 0.030576187 -596.11994 0 731600 -596.11994 -596.11994 -0.012149837 -0.0027263023 -0.019049173 -0.014674035 -596.11994 0 731700 -596.11994 -596.11994 0.0031751111 0.0014171123 0.0047995192 0.0033087019 -596.11994 0 731762 -596.11994 -596.11994 3.9634817e-06 2.8958827e-06 -4.9230949e-06 1.3917657e-05 -596.11994 0 Loop time of 1.94278 on 1 procs for 803 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.090864436 -596.11994348 -596.11994348 Force two-norm initial, final = 5.51604 2.73052e-08 Force max component initial, final = 5.35398 2.36468e-08 Final line search alpha, max atom move = 1 2.36468e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4129 | 1.4129 | 1.4129 | 0.0 | 72.73 Neigh | 0.29905 | 0.29905 | 0.29905 | 0.0 | 15.39 Comm | 0.066414 | 0.066414 | 0.066414 | 0.0 | 3.42 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.1632 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731762 -595.85663 -595.85663 825.07136 -194.91239 37.974402 2632.1521 -595.85663 0 731800 -595.87552 -595.87552 -1.4072554 -79.545661 -48.02798 123.35187 -595.87552 0 731900 -595.87708 -595.87708 -30.555405 -52.810912 6.4703187 -45.325622 -595.87708 0 732000 -595.87715 -595.87715 3.9156532 11.272113 16.09661 -15.621764 -595.87715 0 732100 -595.87715 -595.87715 0.68553842 2.0262866 -0.80561337 0.83594206 -595.87715 0 732200 -595.87715 -595.87715 -0.88982062 -0.52763856 -1.4131637 -0.7286596 -595.87715 0 732236 -595.87715 -595.87715 0.10365341 0.093400839 0.051583277 0.16597613 -595.87715 0 Loop time of 1.22764 on 1 procs for 474 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.856629863 -595.877151249 -595.877151249 Force two-norm initial, final = 4.61016 0.000436018 Force max component initial, final = 4.47418 0.000282129 Final line search alpha, max atom move = 1 0.000282129 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84176 | 0.84176 | 0.84176 | 0.0 | 68.57 Neigh | 0.24706 | 0.24706 | 0.24706 | 0.0 | 20.12 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 3.05 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0098298 | 0.0098298 | 0.0098298 | 0.0 | 0.80 Other | | 0.09147 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732236 -595.66913 -595.66913 654.57115 -175.29103 27.838407 2111.1661 -595.66913 0 732300 -595.68217 -595.68217 -7.9950291 -13.354643 -1.1205651 -9.5098795 -595.68217 0 732400 -595.68252 -595.68252 -15.081592 7.5525642 -25.032547 -27.764793 -595.68252 0 732500 -595.68254 -595.68254 -1.0964294 -2.644068 2.4828231 -3.1280432 -595.68254 0 732600 -595.68254 -595.68254 -0.41670461 -0.49364059 1.7601599 -2.5166332 -595.68254 0 732700 -595.68254 -595.68254 -0.30533194 0.049737979 -0.56219778 -0.40353601 -595.68254 0 732795 -595.68254 -595.68254 0.06593115 0.11603778 -0.050772455 0.13252813 -595.68254 0 Loop time of 1.23927 on 1 procs for 559 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.66913493 -595.682542333 -595.682542333 Force two-norm initial, final = 3.70004 0.00032894 Force max component initial, final = 3.58997 0.00022536 Final line search alpha, max atom move = 1 0.00022536 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83809 | 0.83809 | 0.83809 | 0.0 | 67.63 Neigh | 0.2559 | 0.2559 | 0.2559 | 0.0 | 20.65 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 3.26 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.05 Other | | 0.1041 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732795 -595.52643 -595.52643 482.56734 -166.364 18.215637 1595.8504 -595.52643 0 732800 -595.53084 -595.53084 -1538.8687 -1587.4124 -1444.6771 -1584.5164 -595.53084 0 732900 -595.53418 -595.53418 -1.0678857 -11.24999 2.8682205 5.1781119 -595.53418 0 733000 -595.53425 -595.53425 -1.4787495 -0.72311364 -2.8634618 -0.84967306 -595.53425 0 733100 -595.53425 -595.53425 -0.044523118 -0.004272934 -0.021035456 -0.10826096 -595.53425 0 733200 -595.53425 -595.53425 0.013216228 -0.16868727 -0.78037701 0.98871296 -595.53425 0 733300 -595.53425 -595.53425 0.0013285214 0.014072772 -0.010632696 0.00054548797 -595.53425 0 733383 -595.53425 -595.53425 1.2163656e-05 0.00081967587 -0.00029333303 -0.00048985187 -595.53425 0 Loop time of 1.18478 on 1 procs for 588 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.526428921 -595.534251177 -595.534251177 Force two-norm initial, final = 2.80293 1.79851e-06 Force max component initial, final = 2.71454 1.39464e-06 Final line search alpha, max atom move = 1 1.39464e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87776 | 0.87776 | 0.87776 | 0.0 | 74.09 Neigh | 0.15742 | 0.15742 | 0.15742 | 0.0 | 13.29 Comm | 0.058964 | 0.058964 | 0.058964 | 0.0 | 4.98 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.08981 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733383 -595.42639 -595.42639 349.85631 -102.2199 21.341387 1130.4474 -595.42639 0 733400 -595.42972 -595.42972 27.87591 33.878655 32.972231 16.776844 -595.42972 0 733500 -595.43031 -595.43031 -2.3819598 -6.4059537 0.23923331 -0.97915912 -595.43031 0 733600 -595.43032 -595.43032 0.66514675 -0.13005105 -0.069646812 2.1951381 -595.43032 0 733700 -595.43032 -595.43032 1.090242 -0.87361351 4.0289564 0.11538312 -595.43032 0 733800 -595.43032 -595.43032 -0.076112732 0.0047913714 -0.13735675 -0.095772816 -595.43032 0 733900 -595.43032 -595.43032 -0.0011563405 0.011376374 -0.02691062 0.012065224 -595.43032 0 733908 -595.43032 -595.43032 0.015289138 0.026368136 0.0064469539 0.013052326 -595.43032 0 Loop time of 0.986426 on 1 procs for 525 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.426391627 -595.43031861 -595.43031861 Force two-norm initial, final = 1.98203 5.18256e-05 Force max component initial, final = 1.92335 4.48713e-05 Final line search alpha, max atom move = 1 4.48713e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69676 | 0.69676 | 0.69676 | 0.0 | 70.63 Neigh | 0.17232 | 0.17232 | 0.17232 | 0.0 | 17.47 Comm | 0.036327 | 0.036327 | 0.036327 | 0.0 | 3.68 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.08029 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51824 ave 51824 max 51824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51824 Ave neighs/atom = 446.759 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733908 -595.36766 -595.36766 209.81095 -51.702239 19.133703 662.00138 -595.36766 0 734000 -595.36901 -595.36901 -1.7619734 -1.3033949 -5.9227004 1.9401749 -595.36901 0 734100 -595.36902 -595.36902 -2.1340917 -3.385365 -2.2563686 -0.76054149 -595.36902 0 734200 -595.36902 -595.36902 -1.3812712 -1.7796142 -1.0512304 -1.3129688 -595.36902 0 734300 -595.36902 -595.36902 0.028984396 0.10345978 0.0055030089 -0.022009605 -595.36902 0 734400 -595.36902 -595.36902 -0.062018806 -0.10954514 -0.094459224 0.017947947 -595.36902 0 734405 -595.36902 -595.36902 -0.068888911 0.10762943 -0.21502615 -0.09927002 -595.36902 0 Loop time of 0.966412 on 1 procs for 497 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.367655065 -595.369023331 -595.369023331 Force two-norm initial, final = 1.15976 0.000473065 Force max component initial, final = 1.12653 0.000365945 Final line search alpha, max atom move = 1 0.000365945 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74062 | 0.74062 | 0.74062 | 0.0 | 76.64 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 12.32 Comm | 0.031683 | 0.031683 | 0.031683 | 0.0 | 3.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.07439 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51816 ave 51816 max 51816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51816 Ave neighs/atom = 446.69 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734405 -595.3497 -595.3497 60.543752 -19.148448 0.077972732 200.70173 -595.3497 0 734500 -595.34984 -595.34984 0.96392535 2.956578 0.62651963 -0.6913216 -595.34984 0 734600 -595.34984 -595.34984 -1.0134833 0.44627968 -1.7521948 -1.7345347 -595.34984 0 734700 -595.34984 -595.34984 -0.46503987 -0.12047173 -0.90883269 -0.36581519 -595.34984 0 734800 -595.34984 -595.34984 -0.036482125 -0.010669271 0.005847869 -0.10462497 -595.34984 0 734900 -595.34984 -595.34984 -0.065812278 -0.079226572 -0.084445725 -0.033764538 -595.34984 0 735000 -595.34984 -595.34984 0.060558632 0.068328147 0.0220778 0.091269949 -595.34984 0 735100 -595.34984 -595.34984 -0.0012109916 -0.019637749 0.0011942307 0.014810543 -595.34984 0 735156 -595.34984 -595.34984 0.016261659 0.011070752 0.022435953 0.015278271 -595.34984 0 Loop time of 2.15107 on 1 procs for 751 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.349704874 -595.34983771 -595.34983771 Force two-norm initial, final = 0.352352 5.29642e-05 Force max component initial, final = 0.34157 3.81844e-05 Final line search alpha, max atom move = 1 3.81844e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 78.48 Neigh | 0.18107 | 0.18107 | 0.18107 | 0.0 | 8.42 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 2.51 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.04 Other | | 0.227 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735156 -595.37233 -595.37233 -58.715878 43.554111 2.9850406 -222.68678 -595.37233 0 735200 -595.37249 -595.37249 -2.4414856 -1.4690547 -2.5182185 -3.3371836 -595.37249 0 735300 -595.3725 -595.3725 0.43468278 0.1902465 0.61980913 0.4939927 -595.3725 0 735400 -595.3725 -595.3725 -0.35941968 -0.44095396 -0.27930356 -0.35800152 -595.3725 0 735500 -595.3725 -595.3725 -0.035601405 -0.018952349 -0.31412738 0.22627551 -595.3725 0 735600 -595.3725 -595.3725 6.2475919e-05 -2.0521738e-05 -0.00021390158 0.00042185107 -595.3725 0 735700 -595.3725 -595.3725 -0.0002609235 0.00039484405 -2.3883496e-05 -0.0011537311 -595.3725 0 735732 -595.3725 -595.3725 3.3419457e-07 -7.9208199e-06 -3.524679e-06 1.2448083e-05 -595.3725 0 Loop time of 1.11306 on 1 procs for 576 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.372331777 -595.372502309 -595.372502309 Force two-norm initial, final = 0.396691 3.00315e-08 Force max component initial, final = 0.378998 2.11859e-08 Final line search alpha, max atom move = 1 2.11859e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89695 | 0.89695 | 0.89695 | 0.0 | 80.58 Neigh | 0.066268 | 0.066268 | 0.066268 | 0.0 | 5.95 Comm | 0.038342 | 0.038342 | 0.038342 | 0.0 | 3.44 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.1107 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735732 -595.43544 -595.43544 -208.81503 58.593064 -18.610943 -666.42721 -595.43544 0 735800 -595.43684 -595.43684 -14.475493 -29.853585 26.079513 -39.652407 -595.43684 0 735900 -595.43691 -595.43691 1.0368397 1.6145561 0.46540738 1.0305557 -595.43691 0 736000 -595.43691 -595.43691 0.30125399 1.5124344 0.3188401 -0.92751256 -595.43691 0 736100 -595.43691 -595.43691 -0.24904158 -1.0806709 0.016482336 0.31706381 -595.43691 0 736200 -595.43691 -595.43691 -0.038489933 -0.052140471 0.014226453 -0.077555779 -595.43691 0 736300 -595.43691 -595.43691 -0.00013159881 -0.00016239972 -0.00026426488 3.1868168e-05 -595.43691 0 736340 -595.43691 -595.43691 -5.8785725e-05 -7.1844604e-05 -4.5035667e-05 -5.9476905e-05 -595.43691 0 Loop time of 1.9293 on 1 procs for 608 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.435442925 -595.436908858 -595.436908858 Force two-norm initial, final = 1.16835 2.5932e-07 Force max component initial, final = 1.13418 1.22256e-07 Final line search alpha, max atom move = 1 1.22256e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 70.67 Neigh | 0.31168 | 0.31168 | 0.31168 | 0.0 | 16.16 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 1.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.216 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51831 ave 51831 max 51831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51831 Ave neighs/atom = 446.819 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736340 -595.54006 -595.54006 -331.69459 102.62761 -14.418507 -1083.2929 -595.54006 0 736400 -595.54381 -595.54381 -3.5028175 -3.3841289 -1.2458263 -5.8784973 -595.54381 0 736500 -595.54401 -595.54401 3.1341655 8.7885032 2.9678865 -2.3538931 -595.54401 0 736600 -595.54402 -595.54402 -0.27448579 -0.080916406 -0.28429066 -0.45825031 -595.54402 0 736700 -595.54402 -595.54402 0.013077877 0.01353112 -0.003429909 0.02913242 -595.54402 0 736800 -595.54402 -595.54402 -0.0039264556 -0.0061885237 -0.0056468188 5.597582e-05 -595.54402 0 736812 -595.54402 -595.54402 -0.0039470091 -0.018177018 0.0045805412 0.0017554496 -595.54402 0 Loop time of 1.88182 on 1 procs for 472 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.540058592 -595.544018624 -595.544018624 Force two-norm initial, final = 1.9001 3.42152e-05 Force max component initial, final = 1.84343 3.09257e-05 Final line search alpha, max atom move = 1 3.09257e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 69.34 Neigh | 0.30313 | 0.30313 | 0.30313 | 0.0 | 16.11 Comm | 0.070011 | 0.070011 | 0.070011 | 0.0 | 3.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.2031 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736812 -595.68775 -595.68775 -468.25435 122.9098 -26.30228 -1501.3706 -595.68775 0 736900 -595.69539 -595.69539 17.758771 47.955198 -28.533772 33.854885 -595.69539 0 737000 -595.69549 -595.69549 0.30197614 -0.25164387 1.7081304 -0.55055806 -595.69549 0 737100 -595.69549 -595.69549 -0.64085136 -1.3827518 -0.43637585 -0.10342645 -595.69549 0 737200 -595.69549 -595.69549 -0.090670115 0.32610121 -0.34993831 -0.24817324 -595.69549 0 737300 -595.69549 -595.69549 -0.095384292 -0.094176235 -0.11274116 -0.079235477 -595.69549 0 737400 -595.69549 -595.69549 -0.0002008817 -0.0032656247 0.00060359084 0.0020593888 -595.69549 0 737500 -595.69549 -595.69549 -6.0256483e-05 -9.0541553e-05 -0.00011879605 2.8568151e-05 -595.69549 0 737600 -595.69549 -595.69549 1.1508384e-07 4.6465514e-08 1.8259733e-07 1.1618868e-07 -595.69549 0 737625 -595.69549 -595.69549 6.2070518e-09 9.0085904e-09 1.7578397e-08 -7.9658322e-09 -595.69549 0 Loop time of 1.90487 on 1 procs for 813 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.687749101 -595.695488216 -595.695488216 Force two-norm initial, final = 2.63051 5.99674e-11 Force max component initial, final = 2.55441 2.9901e-11 Final line search alpha, max atom move = 1 2.9901e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3791 | 1.3791 | 1.3791 | 0.0 | 72.40 Neigh | 0.25368 | 0.25368 | 0.25368 | 0.0 | 13.32 Comm | 0.097588 | 0.097588 | 0.097588 | 0.0 | 5.12 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.05 Other | | 0.1734 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737625 -595.8804 -595.8804 -593.2511 149.13445 -30.097306 -1898.7904 -595.8804 0 737700 -595.89297 -595.89297 -2.1907301 -14.274142 -19.411341 27.113293 -595.89297 0 737800 -595.89317 -595.89317 -4.4782566 -4.8868703 -5.531194 -3.0167055 -595.89317 0 737900 -595.89318 -595.89318 -3.4089278 -1.6025253 -6.9753734 -1.6488848 -595.89318 0 738000 -595.89318 -595.89318 -0.0074518666 0.041749406 0.070736659 -0.13484166 -595.89318 0 738100 -595.89318 -595.89318 0.050360371 -0.05236954 0.090351674 0.11309898 -595.89318 0 738200 -595.89318 -595.89318 -0.032824603 -0.011710624 -0.071450088 -0.015313097 -595.89318 0 738300 -595.89318 -595.89318 -0.013835553 -0.0020733221 -0.016195777 -0.023237561 -595.89318 0 738400 -595.89318 -595.89318 -0.00014463417 -0.00014833641 -0.00013980379 -0.0001457623 -595.89318 0 738481 -595.89318 -595.89318 2.8224103e-07 2.9279073e-06 -2.6274772e-06 5.4629295e-07 -595.89318 0 Loop time of 2.48647 on 1 procs for 856 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.880404058 -595.893181794 -595.893181794 Force two-norm initial, final = 3.32684 7.93081e-09 Force max component initial, final = 3.22977 4.97853e-09 Final line search alpha, max atom move = 1 4.97853e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8746 | 1.8746 | 1.8746 | 0.0 | 75.39 Neigh | 0.29311 | 0.29311 | 0.29311 | 0.0 | 11.79 Comm | 0.078195 | 0.078195 | 0.078195 | 0.0 | 3.14 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.04 Other | | 0.2394 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738481 -596.12036 -596.12036 -723.96954 159.14632 -37.591687 -2293.4633 -596.12036 0 738500 -596.13661 -596.13661 24.286354 10.383947 137.26252 -74.787401 -596.13661 0 738600 -596.13916 -596.13916 -0.58262609 4.9319042 -3.4490505 -3.230732 -596.13916 0 738700 -596.13934 -596.13934 5.3879602 1.9450794 -12.36518 26.583981 -596.13934 0 738800 -596.13934 -596.13934 1.322834 0.21467027 3.4245193 0.32931232 -596.13934 0 738900 -596.13934 -596.13934 0.29567368 -0.013596489 0.76653689 0.13408063 -596.13934 0 739000 -596.13934 -596.13934 -0.65573212 -0.33825681 -1.0117845 -0.61715505 -596.13934 0 739100 -596.13934 -596.13934 0.035054278 0.13131504 -0.0058540259 -0.020298182 -596.13934 0 739200 -596.13934 -596.13934 0.022305979 0.10018026 0.0010095584 -0.03427188 -596.13934 0 739300 -596.13934 -596.13934 0.00024519075 0.00024119157 0.00028312757 0.00021125313 -596.13934 0 739315 -596.13934 -596.13934 -0.00060282134 -0.0014980828 0.00087684778 -0.001187229 -596.13934 0 Loop time of 2.24516 on 1 procs for 834 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.120355558 -596.139342381 -596.139342381 Force two-norm initial, final = 4.01623 3.58123e-06 Force max component initial, final = 3.89985 2.54628e-06 Final line search alpha, max atom move = 1 2.54628e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 73.45 Neigh | 0.31516 | 0.31516 | 0.31516 | 0.0 | 14.04 Comm | 0.074952 | 0.074952 | 0.074952 | 0.0 | 3.34 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.011091 | 0.011091 | 0.011091 | 0.0 | 0.49 Other | | 0.1946 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739315 -596.40915 -596.40915 -858.22515 149.07379 -38.417288 -2685.332 -596.40915 0 739400 -596.43504 -596.43504 -27.231968 76.416703 -25.536322 -132.57628 -596.43504 0 739500 -596.43559 -596.43559 2.0424054 3.4263895 -0.49638792 3.1972145 -596.43559 0 739600 -596.4356 -596.4356 0.42167445 0.53633733 0.19707034 0.53161569 -596.4356 0 739700 -596.4356 -596.4356 0.37027805 0.27485234 1.3723534 -0.53637162 -596.4356 0 739800 -596.4356 -596.4356 0.46913923 -0.15639392 1.8060435 -0.24223189 -596.4356 0 739900 -596.4356 -596.4356 0.034445975 -0.011823227 -0.06898791 0.18414906 -596.4356 0 740000 -596.4356 -596.4356 0.025298656 -0.01131229 0.037128917 0.050079343 -596.4356 0 740100 -596.4356 -596.4356 -7.3445938e-05 5.6251725e-05 -3.1851449e-05 -0.00024473809 -596.4356 0 740200 -596.4356 -596.4356 -8.5999871e-08 -4.0000064e-07 -6.1272289e-07 7.5472392e-07 -596.4356 0 740300 -596.4356 -596.4356 -1.6714543e-08 -1.6201929e-07 2.7527198e-08 8.4348464e-08 -596.4356 0 740334 -596.4356 -596.4356 5.1042149e-09 1.6049172e-08 1.6684421e-08 -1.7420948e-08 -596.4356 0 Loop time of 3.14945 on 1 procs for 1019 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.409148149 -596.435600043 -596.435600043 Force two-norm initial, final = 4.69784 5.20805e-11 Force max component initial, final = 4.56444 2.96118e-11 Final line search alpha, max atom move = 1 2.96118e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.359 | 2.359 | 2.359 | 0.0 | 74.90 Neigh | 0.35016 | 0.35016 | 0.35016 | 0.0 | 11.12 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 4.47 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.04 Other | | 0.298 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740334 -596.74764 -596.74764 -981.46847 118.55811 -27.135578 -3035.8279 -596.74764 0 740400 -596.78156 -596.78156 -7.4659658 -19.28007 -13.96444 10.846613 -596.78156 0 740500 -596.78231 -596.78231 -63.603277 -16.954654 -94.498765 -79.356414 -596.78231 0 740600 -596.78233 -596.78233 0.031190037 2.2508035 -0.80386998 -1.3533634 -596.78233 0 740700 -596.78233 -596.78233 0.088700871 -1.3249823 3.0963577 -1.5052728 -596.78233 0 740800 -596.78233 -596.78233 -0.14557589 0.28451437 0.10824768 -0.82948973 -596.78233 0 740900 -596.78233 -596.78233 0.23426831 0.065672366 0.45661416 0.18051838 -596.78233 0 741000 -596.78233 -596.78233 -0.05051697 0.10167381 0.036202239 -0.28942696 -596.78233 0 741100 -596.78233 -596.78233 -0.045801665 -0.055374762 0.025060539 -0.10709077 -596.78233 0 741200 -596.78233 -596.78233 0.19016647 0.13518316 0.29517316 0.14014309 -596.78233 0 741300 -596.78233 -596.78233 -0.025846199 -0.079060118 -0.0073746185 0.0088961402 -596.78233 0 741400 -596.78233 -596.78233 0.0033725326 -0.038796036 0.03864518 0.010268453 -596.78233 0 741500 -596.78233 -596.78233 -0.018082434 -0.018341732 -0.019434652 -0.016470919 -596.78233 0 741600 -596.78233 -596.78233 -8.0549915e-06 2.8109304e-05 4.7096233e-05 -9.9370512e-05 -596.78233 0 741631 -596.78233 -596.78233 5.2285056e-05 -1.3358255e-05 -3.8223582e-05 0.00020843701 -596.78233 0 Loop time of 3.58273 on 1 procs for 1297 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.747641343 -596.782330077 -596.782330077 Force two-norm initial, final = 5.30764 3.68338e-07 Force max component initial, final = 5.15788 3.5414e-07 Final line search alpha, max atom move = 1 3.5414e-07 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7063 | 2.7063 | 2.7063 | 0.0 | 75.54 Neigh | 0.36555 | 0.36555 | 0.36555 | 0.0 | 10.20 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 4.15 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.04 Other | | 0.3605 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741631 -597.13441 -597.13441 -1081.5562 90.195603 -6.550523 -3328.3135 -597.13441 0 741700 -597.17519 -597.17519 8.7197943 110.68618 -158.95233 74.425532 -597.17519 0 741800 -597.17707 -597.17707 39.09344 84.900488 16.3263 16.053532 -597.17707 0 741900 -597.1772 -597.1772 5.5502661 3.8309195 12.179126 0.64075215 -597.1772 0 742000 -597.17721 -597.17721 -0.48546844 -0.45946938 -1.0330971 0.036161162 -597.17721 0 742100 -597.17721 -597.17721 -0.61058774 -0.51758515 -0.79747945 -0.51669863 -597.17721 0 742200 -597.17721 -597.17721 0.0022710123 0.0032564345 0.0015055956 0.0020510066 -597.17721 0 742218 -597.17721 -597.17721 0.0030685646 0.0018892127 0.0040566426 0.0032598384 -597.17721 0 Loop time of 2.21337 on 1 procs for 587 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.134414252 -597.177208512 -597.177208512 Force two-norm initial, final = 5.81828 1.22381e-05 Force max component initial, final = 5.6519 6.88531e-06 Final line search alpha, max atom move = 1 6.88531e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 65.93 Neigh | 0.47882 | 0.47882 | 0.47882 | 0.0 | 21.63 Comm | 0.072204 | 0.072204 | 0.072204 | 0.0 | 3.26 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.2022 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742218 -597.56169 -597.56169 -1174.7552 17.571341 18.972456 -3560.8094 -597.56169 0 742300 -597.61013 -597.61013 -51.362383 -57.385879 0.9369072 -97.638176 -597.61013 0 742400 -597.61101 -597.61101 -6.2254875 -13.414798 -2.7733487 -2.4883153 -597.61101 0 742500 -597.61104 -597.61104 -2.6939217 -2.2683146 -2.1179394 -3.6955111 -597.61104 0 742600 -597.61105 -597.61105 -0.40611189 12.097827 -5.0235611 -8.2926014 -597.61105 0 742700 -597.61105 -597.61105 0.18131581 0.42745757 -0.15197963 0.2684695 -597.61105 0 742800 -597.61105 -597.61105 -0.70360161 -0.88608945 -1.1696672 -0.055048151 -597.61105 0 742900 -597.61105 -597.61105 -0.04106408 -0.14515566 0.0090587803 0.012904641 -597.61105 0 743000 -597.61105 -597.61105 0.0846291 0.093243061 0.052894016 0.10775022 -597.61105 0 743046 -597.61105 -597.61105 0.033004367 -0.016028795 0.086931125 0.02811077 -597.61105 0 Loop time of 2.31561 on 1 procs for 828 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.561693788 -597.611048218 -597.611048218 Force two-norm initial, final = 6.22167 0.000157544 Force max component initial, final = 6.04336 0.000147461 Final line search alpha, max atom move = 1 0.000147461 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 65.82 Neigh | 0.54242 | 0.54242 | 0.54242 | 0.0 | 23.42 Comm | 0.081867 | 0.081867 | 0.081867 | 0.0 | 3.54 Output | 0.015853 | 0.015853 | 0.015853 | 0.0 | 0.68 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.04 Other | | 0.1505 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 222 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743046 -598.01222 -598.01222 -1213.066 -101.94717 48.955782 -3586.2066 -598.01222 0 743100 -598.06175 -598.06175 88.894278 -93.501333 166.41639 193.76777 -598.06175 0 743200 -598.06374 -598.06374 3.9358111 -49.586599 -17.664236 79.058269 -598.06374 0 743300 -598.06379 -598.06379 -2.2397121 0.0024054051 -1.4118162 -5.3097255 -598.06379 0 743400 -598.0638 -598.0638 0.28362854 1.535171 0.010560913 -0.69484631 -598.0638 0 743500 -598.0638 -598.0638 0.043744522 0.46058675 -0.73643161 0.40707842 -598.0638 0 743600 -598.0638 -598.0638 -0.099145295 -0.12444058 -0.13811824 -0.03487707 -598.0638 0 743700 -598.0638 -598.0638 0.029948122 -0.14751252 0.12914275 0.10821414 -598.0638 0 743800 -598.0638 -598.0638 -0.0024202655 0.0070245264 0.021852009 -0.036137332 -598.0638 0 743900 -598.0638 -598.0638 -2.3449157e-06 4.9128147e-06 -9.4444213e-05 8.2496651e-05 -598.0638 0 744000 -598.0638 -598.0638 -1.4604274e-06 -2.1424518e-06 -6.9853263e-07 -1.5402977e-06 -598.0638 0 744023 -598.0638 -598.0638 9.778005e-09 4.7481862e-09 5.9631269e-09 1.8622702e-08 -598.0638 0 Loop time of 2.06734 on 1 procs for 977 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.012222148 -598.063800052 -598.063800052 Force two-norm initial, final = 6.27315 6.31522e-11 Force max component initial, final = 6.08295 3.15903e-11 Final line search alpha, max atom move = 1 3.15903e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 73.77 Neigh | 0.26872 | 0.26872 | 0.26872 | 0.0 | 13.00 Comm | 0.081867 | 0.081867 | 0.081867 | 0.0 | 3.96 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.05 Other | | 0.1903 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 230 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744023 -598.45429 -598.45429 -1181.3034 -256.49098 115.13285 -3402.5521 -598.45429 0 744100 -598.50036 -598.50036 -22.816294 18.252237 -101.65297 14.951847 -598.50036 0 744200 -598.50109 -598.50109 4.6603532 6.2546534 5.1698268 2.5565794 -598.50109 0 744300 -598.5011 -598.5011 0.15419236 -3.3761171 1.4570136 2.3816806 -598.5011 0 744400 -598.50111 -598.50111 1.3158499 1.0581388 1.7136195 1.1757915 -598.50111 0 744500 -598.50111 -598.50111 0.1902929 0.18055869 -0.34213701 0.73245703 -598.50111 0 744600 -598.50111 -598.50111 0.059973996 0.094583962 0.056255893 0.029082132 -598.50111 0 744699 -598.50111 -598.50111 -0.001415916 0.0030586652 -0.002019699 -0.0052867141 -598.50111 0 Loop time of 1.45769 on 1 procs for 676 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.454293452 -598.501106506 -598.501106506 Force two-norm initial, final = 5.96924 2.23282e-05 Force max component initial, final = 5.76814 8.96306e-06 Final line search alpha, max atom move = 1 8.96306e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 72.08 Neigh | 0.22238 | 0.22238 | 0.22238 | 0.0 | 15.26 Comm | 0.053987 | 0.053987 | 0.053987 | 0.0 | 3.70 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.1298 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 183 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744699 -598.83983 -598.83983 -1005.4577 -408.66996 244.1566 -2851.8599 -598.83983 0 744700 -598.84116 -598.84116 426.10547 524.66256 759.58757 -5.9337271 -598.84116 0 744800 -598.87225 -598.87225 -5.3492567 -14.371006 -112.37161 110.69485 -598.87225 0 744900 -598.87289 -598.87289 8.0696315 -8.5855834 19.532847 13.261631 -598.87289 0 745000 -598.8729 -598.8729 1.8475152 17.353841 -12.150289 0.3389939 -598.8729 0 745100 -598.8729 -598.8729 -0.15152841 -0.10924811 -0.022282384 -0.32305473 -598.8729 0 745200 -598.8729 -598.8729 -0.096649012 -0.36751498 0.29071676 -0.21314882 -598.8729 0 745300 -598.8729 -598.8729 -0.031676636 -0.050112761 -0.010616828 -0.034300318 -598.8729 0 745400 -598.8729 -598.8729 -0.0037088058 -0.0056176538 -0.0034290389 -0.0020797246 -598.8729 0 745500 -598.8729 -598.8729 2.9409821e-06 -2.394523e-05 2.1171625e-05 1.1596551e-05 -598.8729 0 745567 -598.8729 -598.8729 -2.3151879e-07 3.8669153e-08 -4.4855339e-07 -2.8467213e-07 -598.8729 0 Loop time of 2.0325 on 1 procs for 868 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.839834829 -598.872898504 -598.872898504 Force two-norm initial, final = 5.0553 9.04781e-10 Force max component initial, final = 4.832 7.5964e-10 Final line search alpha, max atom move = 1 7.5964e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3553 | 1.3553 | 1.3553 | 0.0 | 66.68 Neigh | 0.39262 | 0.39262 | 0.39262 | 0.0 | 19.32 Comm | 0.076086 | 0.076086 | 0.076086 | 0.0 | 3.74 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.05 Other | | 0.2073 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 258 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745567 -599.10823 -599.10823 -694.60076 -558.1781 403.06802 -1928.6922 -599.10823 0 745600 -599.12201 -599.12201 17.4731 31.857631 31.109342 -10.547674 -599.12201 0 745700 -599.12311 -599.12311 -7.3802843 -28.916044 -9.4897755 16.264967 -599.12311 0 745800 -599.12316 -599.12316 0.25521081 -2.9988339 0.37221965 3.3922467 -599.12316 0 745900 -599.12316 -599.12316 1.1653917 1.9746623 8.4667365 -6.9452238 -599.12316 0 746000 -599.12316 -599.12316 -0.49246926 -0.32504468 0.52294693 -1.67531 -599.12316 0 746100 -599.12316 -599.12316 -0.05137966 -0.37324577 -0.21250989 0.43161668 -599.12316 0 746200 -599.12316 -599.12316 0.061581795 0.25454426 0.2117299 -0.28152878 -599.12316 0 746300 -599.12316 -599.12316 0.057271201 0.19576391 0.067949013 -0.091899324 -599.12316 0 746400 -599.12316 -599.12316 0.045632462 -0.016803269 0.056691054 0.097009601 -599.12316 0 746500 -599.12316 -599.12316 0.0019222908 0.00015297924 -0.0034549567 0.0090688498 -599.12316 0 746516 -599.12316 -599.12316 -0.0017009368 -0.0047991389 -0.0025989917 0.0022953201 -599.12316 0 Loop time of 1.94636 on 1 procs for 949 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.108232415 -599.123163009 -599.123163009 Force two-norm initial, final = 3.57226 1.77053e-05 Force max component initial, final = 3.26646 8.126e-06 Final line search alpha, max atom move = 1 8.126e-06 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 72.21 Neigh | 0.3014 | 0.3014 | 0.3014 | 0.0 | 15.49 Comm | 0.069381 | 0.069381 | 0.069381 | 0.0 | 3.56 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.06 Other | | 0.1687 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746516 -599.21427 -599.21427 -276.70935 -685.88329 580.25217 -724.49693 -599.21427 0 746600 -599.21642 -599.21642 5.2003283 7.5742365 -2.1173483 10.144097 -599.21642 0 746700 -599.21645 -599.21645 -3.125172 -2.0291182 -3.4866009 -3.8597968 -599.21645 0 746800 -599.21645 -599.21645 2.6853184 2.2288672 1.7278017 4.0992862 -599.21645 0 746900 -599.21645 -599.21645 0.07846196 -0.0014590331 -0.036933126 0.27377804 -599.21645 0 747000 -599.21645 -599.21645 0.17299791 0.13941482 0.31209148 0.067487435 -599.21645 0 747100 -599.21645 -599.21645 0.021484308 0.016020406 0.0036472358 0.044785282 -599.21645 0 747200 -599.21645 -599.21645 0.0087218772 -0.020206919 0.054491479 -0.008118928 -599.21645 0 747210 -599.21645 -599.21645 0.014101794 0.023577323 -0.0026708929 0.021398953 -599.21645 0 Loop time of 1.48924 on 1 procs for 694 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.214273566 -599.216452275 -599.216452275 Force two-norm initial, final = 1.9806 5.54968e-05 Force max component initial, final = 1.22668 3.99216e-05 Final line search alpha, max atom move = 1 3.99216e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 75.87 Neigh | 0.18285 | 0.18285 | 0.18285 | 0.0 | 12.28 Comm | 0.056051 | 0.056051 | 0.056051 | 0.0 | 3.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.1196 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747210 -599.15664 -599.15664 147.33044 -744.86379 710.17074 476.68436 -599.15664 0 747300 -599.15779 -599.15779 -10.751562 -6.1187511 5.5225472 -31.658483 -599.15779 0 747400 -599.15781 -599.15781 -9.554115 -8.4675057 -6.9543045 -13.240535 -599.15781 0 747500 -599.15781 -599.15781 0.33025544 0.30521482 0.038783078 0.64676843 -599.15781 0 747600 -599.15781 -599.15781 -0.013906403 -0.2468737 0.087768003 0.11738649 -599.15781 0 747700 -599.15781 -599.15781 0.056939508 0.14158485 -0.13744493 0.1666786 -599.15781 0 747800 -599.15781 -599.15781 0.029370325 -0.066098943 0.11278233 0.041427584 -599.15781 0 747900 -599.15781 -599.15781 0.033617897 0.10945703 -0.034609945 0.026006609 -599.15781 0 748000 -599.15781 -599.15781 0.0017853898 0.0013406936 0.0018241391 0.0021913367 -599.15781 0 748100 -599.15781 -599.15781 -1.4659378e-06 -4.1996504e-07 -9.1745734e-06 5.1967251e-06 -599.15781 0 748200 -599.15781 -599.15781 1.6726398e-06 2.9857009e-06 6.1196909e-07 1.4202493e-06 -599.15781 0 748277 -599.15781 -599.15781 -4.7266577e-09 -1.1231029e-08 7.9384933e-10 -3.7427939e-09 -599.15781 0 Loop time of 2.17556 on 1 procs for 1067 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.156638746 -599.15780801 -599.15780801 Force two-norm initial, final = 1.93343 2.53067e-11 Force max component initial, final = 1.26103 1.90189e-11 Final line search alpha, max atom move = 1 1.90189e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 76.27 Neigh | 0.16094 | 0.16094 | 0.16094 | 0.0 | 7.40 Comm | 0.08731 | 0.08731 | 0.08731 | 0.0 | 4.01 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.06 Other | | 0.2665 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 128 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748277 -598.97957 -598.97957 510.38893 -700.54805 767.29082 1464.424 -598.97957 0 748300 -598.9861 -598.9861 93.268853 42.128661 -59.94133 297.61923 -598.9861 0 748400 -598.98735 -598.98735 -27.422615 -6.466351 -56.306201 -19.495294 -598.98735 0 748500 -598.98738 -598.98738 1.5651037 4.9339423 3.1021419 -3.3407732 -598.98738 0 748600 -598.98738 -598.98738 1.3702911 2.2105884 3.0435624 -1.1432775 -598.98738 0 748700 -598.98738 -598.98738 -0.43790805 -0.42899023 -0.30794898 -0.57678495 -598.98738 0 748800 -598.98738 -598.98738 -0.00062319023 -0.00036543205 -0.0010183407 -0.00048579794 -598.98738 0 748900 -598.98738 -598.98738 -3.5369501e-05 -4.9602207e-05 -1.8429774e-05 -3.8076524e-05 -598.98738 0 748927 -598.98738 -598.98738 1.1764442e-05 2.1623451e-06 5.4825517e-05 -2.1694537e-05 -598.98738 0 Loop time of 1.38945 on 1 procs for 650 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.979565892 -598.987379522 -598.987379522 Force two-norm initial, final = 3.10975 1.00972e-07 Force max component initial, final = 2.47935 9.28248e-08 Final line search alpha, max atom move = 1 9.28248e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 72.56 Neigh | 0.20439 | 0.20439 | 0.20439 | 0.0 | 14.71 Comm | 0.06731 | 0.06731 | 0.06731 | 0.0 | 4.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.05 Other | | 0.1087 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 169 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748927 -598.74415 -598.74415 717.45476 -624.52213 745.62642 2031.26 -598.74415 0 749000 -598.75798 -598.75798 -4.8506453 -21.636666 10.611491 -3.526761 -598.75798 0 749100 -598.75815 -598.75815 -6.0714571 -5.6661516 -9.9050149 -2.6432047 -598.75815 0 749200 -598.75816 -598.75816 -0.30417401 -0.92996126 -2.4911642 2.5086034 -598.75816 0 749300 -598.75816 -598.75816 0.97686502 1.2525387 0.22525361 1.4528028 -598.75816 0 749400 -598.75816 -598.75816 -0.013644288 0.0058489907 -0.12269416 0.075912303 -598.75816 0 749500 -598.75816 -598.75816 -0.001600002 -0.0033568245 -0.00115466 -0.0002885216 -598.75816 0 749513 -598.75816 -598.75816 0.00030287748 0.0015455286 -0.00033363205 -0.00030326406 -598.75816 0 Loop time of 1.14556 on 1 procs for 586 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.74414997 -598.758156526 -598.758156526 Force two-norm initial, final = 3.91656 5.79772e-06 Force max component initial, final = 3.43967 2.61832e-06 Final line search alpha, max atom move = 1 2.61832e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85718 | 0.85718 | 0.85718 | 0.0 | 74.83 Neigh | 0.14549 | 0.14549 | 0.14549 | 0.0 | 12.70 Comm | 0.0413 | 0.0413 | 0.0413 | 0.0 | 3.61 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.1008 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 131 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749513 -598.49917 -598.49917 769.40364 -537.12786 679.15314 2166.1856 -598.49917 0 749600 -598.51461 -598.51461 -1.0506834 -4.2157993 1.0987155 -0.034966365 -598.51461 0 749700 -598.5149 -598.5149 -5.4909526 -0.74763864 -2.8069698 -12.918249 -598.5149 0 749800 -598.51494 -598.51494 -0.21202456 -0.098256318 -0.59617793 0.058360558 -598.51494 0 749900 -598.51494 -598.51494 0.010179328 -0.19202798 0.15783349 0.064732477 -598.51494 0 750000 -598.51494 -598.51494 -0.18224652 -0.19566139 -0.27796757 -0.073110617 -598.51494 0 750100 -598.51494 -598.51494 0.00019801905 -0.019107703 -0.12991777 0.14961953 -598.51494 0 750147 -598.51494 -598.51494 0.063505599 0.16614538 -0.053977141 0.078348562 -598.51494 0 Loop time of 1.33179 on 1 procs for 634 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.499173184 -598.514938466 -598.514938466 Force two-norm initial, final = 4.06436 0.000370135 Force max component initial, final = 3.6691 0.000281539 Final line search alpha, max atom move = 1 0.000281539 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95651 | 0.95651 | 0.95651 | 0.0 | 71.82 Neigh | 0.22565 | 0.22565 | 0.22565 | 0.0 | 16.94 Comm | 0.045206 | 0.045206 | 0.045206 | 0.0 | 3.39 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.1036 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 175 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750147 -598.27429 -598.27429 717.9133 -447.49848 574.5848 2026.6536 -598.27429 0 750200 -598.28752 -598.28752 7.9121141 -4.3338055 30.871281 -2.801133 -598.28752 0 750300 -598.28801 -598.28801 -0.33204641 -2.1136498 3.4119762 -2.2944656 -598.28801 0 750400 -598.28803 -598.28803 0.39368765 0.70624838 0.23961667 0.2351979 -598.28803 0 750500 -598.28803 -598.28803 3.8000161 2.67032 10.544966 -1.8152375 -598.28803 0 750600 -598.28803 -598.28803 0.17455687 0.10240867 -0.041573694 0.46283562 -598.28803 0 750700 -598.28803 -598.28803 0.17131251 0.25980875 0.30588531 -0.051756521 -598.28803 0 750800 -598.28803 -598.28803 0.070040325 0.12315541 0.10671198 -0.01974641 -598.28803 0 750900 -598.28803 -598.28803 0.00060180444 0.00066888156 0.0010914153 4.5116429e-05 -598.28803 0 751000 -598.28803 -598.28803 1.6113546e-07 8.3444905e-07 -6.2488296e-06 5.897787e-06 -598.28803 0 751099 -598.28803 -598.28803 -2.8891789e-07 -1.9156185e-07 -2.2650261e-07 -4.4868923e-07 -598.28803 0 Loop time of 2.01542 on 1 procs for 952 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.274293395 -598.288027616 -598.288027616 Force two-norm initial, final = 3.75513 9.1559e-10 Force max component initial, final = 3.43375 7.6018e-10 Final line search alpha, max atom move = 1 7.6018e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.494 | 1.494 | 1.494 | 0.0 | 74.13 Neigh | 0.24838 | 0.24838 | 0.24838 | 0.0 | 12.32 Comm | 0.0697 | 0.0697 | 0.0697 | 0.0 | 3.46 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.07 Other | | 0.2016 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751099 -598.08508 -598.08508 608.7852 -357.10942 455.5776 1727.8874 -598.08508 0 751100 -598.08561 -598.08561 -389.30802 -564.29454 -334.19275 -269.43676 -598.08561 0 751200 -598.09495 -598.09495 9.5051859 -0.50551351 18.688558 10.332513 -598.09495 0 751300 -598.09504 -598.09504 -0.70753612 7.5222304 -6.8909599 -2.7538789 -598.09504 0 751400 -598.09504 -598.09504 0.8116648 3.2060849 -1.5077281 0.73663762 -598.09504 0 751500 -598.09504 -598.09504 0.090364836 0.1833266 -0.063115769 0.15088367 -598.09504 0 751600 -598.09504 -598.09504 0.32152252 -0.045899381 0.48423573 0.52623122 -598.09504 0 751700 -598.09504 -598.09504 0.096048725 0.19616682 -0.036084304 0.12806366 -598.09504 0 751800 -598.09504 -598.09504 0.015910273 0.0077732627 0.03011394 0.0098436157 -598.09504 0 751884 -598.09504 -598.09504 -0.00061404783 -0.0010005567 -0.00075327093 -8.8315892e-05 -598.09504 0 Loop time of 1.47555 on 1 procs for 785 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.085076013 -598.095042417 -598.095042417 Force two-norm initial, final = 3.17828 2.49096e-06 Force max component initial, final = 2.92835 1.69622e-06 Final line search alpha, max atom move = 1 1.69622e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 75.83 Neigh | 0.19489 | 0.19489 | 0.19489 | 0.0 | 13.21 Comm | 0.049348 | 0.049348 | 0.049348 | 0.0 | 3.34 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.1113 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751884 -597.94018 -597.94018 489.04209 -236.7593 350.90022 1352.9854 -597.94018 0 751900 -597.94531 -597.94531 -122.91348 -81.595414 -84.021841 -203.12318 -597.94531 0 752000 -597.94618 -597.94618 -58.102258 -95.565354 -13.38856 -65.352859 -597.94618 0 752100 -597.94622 -597.94622 -1.0324366 -0.17634175 1.4827018 -4.4036699 -597.94622 0 752200 -597.94622 -597.94622 0.72599656 0.28368514 1.1535734 0.74073112 -597.94622 0 752300 -597.94622 -597.94622 -0.0024963645 -0.00096197799 -0.0032909604 -0.0032361551 -597.94622 0 752400 -597.94622 -597.94622 -2.7513855e-05 -3.3393498e-05 2.4350318e-05 -7.3498385e-05 -597.94622 0 752500 -597.94622 -597.94622 -8.4513271e-06 -1.1066882e-05 -3.3888828e-06 -1.0898216e-05 -597.94622 0 752599 -597.94622 -597.94622 -2.354855e-09 -1.3548024e-08 -2.017944e-09 8.5014025e-09 -597.94622 0 Loop time of 1.45641 on 1 procs for 715 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.940178283 -597.946219999 -597.946219999 Force two-norm initial, final = 2.47157 2.93632e-11 Force max component initial, final = 2.29352 2.29714e-11 Final line search alpha, max atom move = 1 2.29714e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 71.96 Neigh | 0.19401 | 0.19401 | 0.19401 | 0.0 | 13.32 Comm | 0.045833 | 0.045833 | 0.045833 | 0.0 | 3.15 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.1675 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752599 -597.84349 -597.84349 305.09146 -188.87018 215.00931 889.13527 -597.84349 0 752600 -597.84363 -597.84363 -198.93629 -283.04149 -172.51985 -141.24753 -597.84363 0 752700 -597.84616 -597.84616 -30.472827 -53.310585 -12.753775 -25.35412 -597.84616 0 752800 -597.84619 -597.84619 -2.0892923 -2.338164 -2.1575744 -1.7721384 -597.84619 0 752900 -597.84619 -597.84619 0.842926 0.93690678 1.9188376 -0.32696636 -597.84619 0 753000 -597.84619 -597.84619 -0.078994821 -0.091522177 -0.055494176 -0.08996811 -597.84619 0 753100 -597.84619 -597.84619 -0.0025544704 -0.0053589779 -0.0031156617 0.00081122839 -597.84619 0 753155 -597.84619 -597.84619 -0.012564044 -0.015516969 -0.0067028451 -0.015472319 -597.84619 0 Loop time of 1.12783 on 1 procs for 556 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.843493702 -597.846186167 -597.846186167 Force two-norm initial, final = 1.62946 4.02547e-05 Force max component initial, final = 1.50752 2.63129e-05 Final line search alpha, max atom move = 1 2.63129e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83279 | 0.83279 | 0.83279 | 0.0 | 73.84 Neigh | 0.14685 | 0.14685 | 0.14685 | 0.0 | 13.02 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 3.95 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.05 Other | | 0.1029 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753155 -597.79674 -597.79674 155.64156 -77.396701 105.23712 439.08425 -597.79674 0 753200 -597.79737 -597.79737 -5.1981757 -6.6357275 -20.297524 11.338724 -597.79737 0 753300 -597.7974 -597.7974 -0.1679695 3.0789872 -1.1257094 -2.4571863 -597.7974 0 753400 -597.7974 -597.7974 -0.10114199 -0.22792339 0.61687842 -0.692381 -597.7974 0 753500 -597.7974 -597.7974 -0.12520623 -0.042592784 -0.11335011 -0.2196758 -597.7974 0 753600 -597.7974 -597.7974 -7.8579434e-06 0.019690328 -0.00042743417 -0.019286468 -597.7974 0 753700 -597.7974 -597.7974 -1.0694135e-05 -4.6265502e-05 -4.4048439e-05 5.8231536e-05 -597.7974 0 753800 -597.7974 -597.7974 -7.3775844e-07 -5.2490689e-07 6.2930031e-06 -7.9813715e-06 -597.7974 0 753900 -597.7974 -597.7974 -5.5689567e-09 7.4236018e-08 -4.1836888e-08 -4.9106e-08 -597.7974 0 753907 -597.7974 -597.7974 3.6992757e-09 -4.4739204e-08 -2.0786053e-07 2.6369756e-07 -597.7974 0 Loop time of 1.3049 on 1 procs for 752 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.796743466 -597.797402462 -597.797402462 Force two-norm initial, final = 0.799112 5.81856e-10 Force max component initial, final = 0.744554 4.47149e-10 Final line search alpha, max atom move = 1 4.47149e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 79.25 Neigh | 0.092539 | 0.092539 | 0.092539 | 0.0 | 7.09 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 3.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.06 Other | | 0.1266 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753907 -597.8002 -597.8002 -7.2547447 3.8335757 -4.4553083 -21.142502 -597.8002 0 754000 -597.8002 -597.8002 -0.1000381 0.12182591 0.087228168 -0.50916838 -597.8002 0 754100 -597.8002 -597.8002 -0.02278711 -0.0088841246 -0.0062613319 -0.053215873 -597.8002 0 754113 -597.8002 -597.8002 0.0055809544 -0.013040079 -0.0042854668 0.034068409 -597.8002 0 Loop time of 0.56088 on 1 procs for 206 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.800195869 -597.800197257 -597.800197257 Force two-norm initial, final = 0.0381166 6.25981e-05 Force max component initial, final = 0.0358536 5.77734e-05 Final line search alpha, max atom move = 1 5.77734e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5008 | 0.5008 | 0.5008 | 0.0 | 89.29 Neigh | 0.010603 | 0.010603 | 0.010603 | 0.0 | 1.89 Comm | 0.01083 | 0.01083 | 0.01083 | 0.0 | 1.93 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.04 Other | | 0.03836 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754113 -597.85408 -597.85408 -163.57741 90.056601 -105.69919 -475.08964 -597.85408 0 754200 -597.85484 -597.85484 -2.1171059 -22.767335 -11.588103 28.00412 -597.85484 0 754300 -597.85486 -597.85486 0.38225556 0.604022 2.1119009 -1.5691562 -597.85486 0 754400 -597.85486 -597.85486 0.081637772 0.19390646 0.032904944 0.018101918 -597.85486 0 754500 -597.85486 -597.85486 0.053022498 0.12928096 -0.42409403 0.45388056 -597.85486 0 754600 -597.85486 -597.85486 0.00033822117 8.6596698e-05 0.0014641956 -0.00053612879 -597.85486 0 754700 -597.85486 -597.85486 -9.8773675e-05 -5.3378833e-05 -0.00013543858 -0.00010750361 -597.85486 0 754800 -597.85486 -597.85486 -2.1143491e-06 7.411094e-05 -2.5065716e-06 -7.7947415e-05 -597.85486 0 754833 -597.85486 -597.85486 -2.984474e-07 -1.7008626e-06 1.4176508e-06 -6.1213048e-07 -597.85486 0 Loop time of 1.80444 on 1 procs for 720 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.854083065 -597.854856911 -597.854856911 Force two-norm initial, final = 0.862523 6.0908e-09 Force max component initial, final = 0.805657 2.88408e-09 Final line search alpha, max atom move = 1 2.88408e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2795 | 1.2795 | 1.2795 | 0.0 | 70.91 Neigh | 0.28512 | 0.28512 | 0.28512 | 0.0 | 15.80 Comm | 0.058045 | 0.058045 | 0.058045 | 0.0 | 3.22 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.1808 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754833 -597.95793 -597.95793 -309.90066 179.38166 -218.51973 -890.5639 -597.95793 0 754900 -597.9607 -597.9607 8.7256084 -2.9369391 23.519823 5.5939411 -597.9607 0 755000 -597.96078 -597.96078 7.4760892 0.18010676 -4.4337696 26.681931 -597.96078 0 755100 -597.96078 -597.96078 -0.79715476 1.6650294 -2.3300706 -1.7264231 -597.96078 0 755200 -597.96078 -597.96078 -0.19715119 -0.26240943 -0.17018538 -0.15885876 -597.96078 0 755300 -597.96078 -597.96078 0.022308065 0.035860576 0.013923761 0.017139856 -597.96078 0 755365 -597.96078 -597.96078 -0.0078953347 0.0091590692 -0.023933938 -0.008911135 -597.96078 0 Loop time of 1.60525 on 1 procs for 532 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.957929559 -597.960779255 -597.960779255 Force two-norm initial, final = 1.62929 4.65814e-05 Force max component initial, final = 1.51011 4.05797e-05 Final line search alpha, max atom move = 1 4.05797e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 69.84 Neigh | 0.24134 | 0.24134 | 0.24134 | 0.0 | 15.03 Comm | 0.058102 | 0.058102 | 0.058102 | 0.0 | 3.62 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.184 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755365 -598.10922 -598.10922 -449.25109 248.28327 -317.94771 -1278.0888 -598.10922 0 755400 -598.11468 -598.11468 -4.7406659 -7.8041974 5.0251901 -11.442991 -598.11468 0 755500 -598.11521 -598.11521 0.13915908 7.6514766 1.3736383 -8.6076377 -598.11521 0 755600 -598.11522 -598.11522 0.20801836 0.87581216 -2.4687231 2.216966 -598.11522 0 755700 -598.11522 -598.11522 -0.010024393 0.5694757 -0.53372281 -0.065826068 -598.11522 0 755800 -598.11522 -598.11522 0.014326457 0.043614835 -0.065416124 0.064780661 -598.11522 0 755900 -598.11522 -598.11522 0.00052970926 -0.001373378 0.0041894058 -0.0012269 -598.11522 0 755996 -598.11522 -598.11522 1.8874562e-05 -0.00013341708 1.7126572e-05 0.00017291419 -598.11522 0 Loop time of 1.58615 on 1 procs for 631 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.109223017 -598.11521888 -598.11521888 Force two-norm initial, final = 2.3374 3.74329e-07 Force max component initial, final = 2.16695 2.93175e-07 Final line search alpha, max atom move = 1 2.93175e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 69.86 Neigh | 0.29346 | 0.29346 | 0.29346 | 0.0 | 18.50 Comm | 0.059347 | 0.059347 | 0.059347 | 0.0 | 3.74 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.1244 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 170 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755996 -598.30303 -598.30303 -565.50418 329.24041 -418.89657 -1606.8564 -598.30303 0 756000 -598.30713 -598.30713 -454.70725 109.93824 860.49784 -2334.5578 -598.30713 0 756100 -598.31263 -598.31263 -41.704568 -46.694709 -29.799142 -48.619852 -598.31263 0 756200 -598.31271 -598.31271 6.0606498 0.59402349 -4.9086125 22.496538 -598.31271 0 756300 -598.31272 -598.31272 0.20987163 1.5608661 1.1255374 -2.0567886 -598.31272 0 756400 -598.31272 -598.31272 -0.44132057 -0.084360409 -0.95755165 -0.28204965 -598.31272 0 756500 -598.31272 -598.31272 0.02255753 0.088264366 -0.02099701 0.00040523451 -598.31272 0 756600 -598.31272 -598.31272 0.18988191 0.068578596 0.28721659 0.21385054 -598.31272 0 756700 -598.31272 -598.31272 0.00090958753 0.0025100199 -0.0086097181 0.0088284608 -598.31272 0 756800 -598.31272 -598.31272 7.8913338e-05 9.6565664e-05 8.5845883e-05 5.4328467e-05 -598.31272 0 756900 -598.31272 -598.31272 7.5960483e-08 1.2774297e-07 8.5669329e-08 1.4469146e-08 -598.31272 0 757000 -598.31272 -598.31272 7.6752924e-09 1.4069098e-08 -2.6208313e-09 1.157761e-08 -598.31272 0 757058 -598.31272 -598.31272 -4.1891509e-08 -4.4335706e-08 -5.8443996e-08 -2.2894825e-08 -598.31272 0 Loop time of 3.43901 on 1 procs for 1062 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.303030893 -598.312718573 -598.312718573 Force two-norm initial, final = 2.95209 1.32152e-10 Force max component initial, final = 2.72383 9.90505e-11 Final line search alpha, max atom move = 1 9.90505e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.509 | 2.509 | 2.509 | 0.0 | 72.96 Neigh | 0.50513 | 0.50513 | 0.50513 | 0.0 | 14.69 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 3.90 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.03 Other | | 0.2893 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 232 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757058 -598.53023 -598.53023 -660.7475 395.09767 -522.56179 -1854.7784 -598.53023 0 757100 -598.54248 -598.54248 -120.9137 -53.236979 -154.01207 -155.49205 -598.54248 0 757200 -598.54331 -598.54331 -1.0741385 -0.50957225 -2.1309674 -0.58187576 -598.54331 0 757300 -598.54331 -598.54331 2.8987065 4.762357 2.1144582 1.8193044 -598.54331 0 757400 -598.54332 -598.54332 0.18351594 -0.72129718 0.20850102 1.063344 -598.54332 0 757500 -598.54332 -598.54332 -0.35838284 -0.6691596 -0.49725447 0.091265547 -598.54332 0 757600 -598.54332 -598.54332 9.5856421e-05 -0.0065633755 0.0092922378 -0.0024412931 -598.54332 0 757700 -598.54332 -598.54332 -0.028786158 -0.0068480863 -0.028721135 -0.050789252 -598.54332 0 757800 -598.54332 -598.54332 -0.0057475419 -0.0057532024 -0.0055983313 -0.0058910919 -598.54332 0 757900 -598.54332 -598.54332 1.020754e-05 1.3887955e-05 1.5255306e-05 1.4793604e-06 -598.54332 0 757947 -598.54332 -598.54332 -1.6563509e-07 -2.5468e-07 -1.3132784e-07 -1.1089741e-07 -598.54332 0 Loop time of 2.14023 on 1 procs for 889 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.530231918 -598.543316082 -598.543316082 Force two-norm initial, final = 3.42843 5.39108e-10 Force max component initial, final = 3.14334 4.31446e-10 Final line search alpha, max atom move = 1 4.31446e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5452 | 1.5452 | 1.5452 | 0.0 | 72.20 Neigh | 0.38084 | 0.38084 | 0.38084 | 0.0 | 17.79 Comm | 0.072425 | 0.072425 | 0.072425 | 0.0 | 3.38 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.1406 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 191 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757947 -598.77356 -598.77356 -679.95765 493.90692 -604.83321 -1928.9467 -598.77356 0 758000 -598.78744 -598.78744 -143.9348 -499.22523 -103.96657 171.3874 -598.78744 0 758100 -598.78808 -598.78808 -0.072502531 -0.26491457 2.8217003 -2.7742933 -598.78808 0 758200 -598.78808 -598.78808 -2.5387403 -2.3206536 -2.1092425 -3.1863249 -598.78808 0 758300 -598.78809 -598.78809 0.69920016 -2.0938252 1.4781019 2.7133238 -598.78809 0 758400 -598.78809 -598.78809 -0.020114542 0.0056143515 -0.045655816 -0.02030216 -598.78809 0 758500 -598.78809 -598.78809 -0.056125315 -0.022181985 -0.13487368 -0.011320281 -598.78809 0 758600 -598.78809 -598.78809 -0.022912334 -0.0040309447 -0.046148298 -0.018557759 -598.78809 0 758628 -598.78809 -598.78809 -0.0033777541 -0.0054512947 0.0048543925 -0.0095363602 -598.78809 0 Loop time of 1.31606 on 1 procs for 681 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.773556527 -598.788086512 -598.788086512 Force two-norm initial, final = 3.62535 2.20018e-05 Force max component initial, final = 3.26811 1.61579e-05 Final line search alpha, max atom move = 1 1.61579e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 71.10 Neigh | 0.23172 | 0.23172 | 0.23172 | 0.0 | 17.61 Comm | 0.046227 | 0.046227 | 0.046227 | 0.0 | 3.51 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.1015 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758628 -599.00246 -599.00246 -637.05142 570.45864 -673.98792 -1807.625 -599.00246 0 758700 -599.01476 -599.01476 22.656225 18.404941 56.773308 -7.209574 -599.01476 0 758800 -599.01514 -599.01514 1.7111048 0.96169784 2.4257403 1.7458763 -599.01514 0 758900 -599.01514 -599.01514 -0.62296003 0.034445767 -0.3707309 -1.532595 -599.01514 0 759000 -599.01514 -599.01514 -3.763108 -1.6835452 1.835345 -11.441124 -599.01514 0 759100 -599.01514 -599.01514 0.042683191 0.046972687 -0.031835681 0.11291257 -599.01514 0 759200 -599.01514 -599.01514 0.0091102535 -0.012741077 0.077200857 -0.037129019 -599.01514 0 759211 -599.01514 -599.01514 -0.027509446 0.011529544 -0.063045842 -0.031012041 -599.01514 0 Loop time of 1.08888 on 1 procs for 583 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.002462672 -599.015141764 -599.015141764 Force two-norm initial, final = 3.497 0.000123861 Force max component initial, final = 3.06171 0.000106772 Final line search alpha, max atom move = 1 0.000106772 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76732 | 0.76732 | 0.76732 | 0.0 | 70.47 Neigh | 0.18826 | 0.18826 | 0.18826 | 0.0 | 17.29 Comm | 0.049559 | 0.049559 | 0.049559 | 0.0 | 4.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.08301 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759211 -599.17186 -599.17186 -450.07003 649.56964 -704.0151 -1295.7646 -599.17186 0 759300 -599.17859 -599.17859 1.740728 -15.976779 19.569379 1.6295837 -599.17859 0 759400 -599.17864 -599.17864 -2.8068711 4.7277879 -6.8526891 -6.295712 -599.17864 0 759500 -599.17865 -599.17865 -1.9755459 -4.3975298 -1.4422711 -0.086836846 -599.17865 0 759600 -599.17865 -599.17865 -0.069542469 -0.073147572 -0.12729309 -0.0081867448 -599.17865 0 759700 -599.17865 -599.17865 -0.0014931647 0.03036463 -0.046093215 0.011249091 -599.17865 0 759800 -599.17865 -599.17865 2.5712842e-06 0.00010874861 -2.086883e-05 -8.0165925e-05 -599.17865 0 759900 -599.17865 -599.17865 -1.1623548e-06 3.635851e-06 -2.6499829e-06 -4.4729324e-06 -599.17865 0 760000 -599.17865 -599.17865 1.68027e-08 -1.8612427e-07 1.0536839e-07 1.3116398e-07 -599.17865 0 760024 -599.17865 -599.17865 -2.309208e-09 -7.2818061e-09 8.2244763e-09 -7.8702942e-09 -599.17865 0 Loop time of 1.88443 on 1 procs for 813 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.171856417 -599.178647365 -599.178647365 Force two-norm initial, final = 2.78886 1.07881e-10 Force max component initial, final = 2.19417 2.11397e-11 Final line search alpha, max atom move = 1 2.11397e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4677 | 1.4677 | 1.4677 | 0.0 | 77.88 Neigh | 0.17608 | 0.17608 | 0.17608 | 0.0 | 9.34 Comm | 0.05986 | 0.05986 | 0.05986 | 0.0 | 3.18 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0041492 | 0.0041492 | 0.0041492 | 0.0 | 0.22 Other | | 0.1764 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760024 -599.22489 -599.22489 -114.07866 705.38701 -677.30163 -370.32137 -599.22489 0 760100 -599.22569 -599.22569 -0.75990842 2.6546227 0.74520674 -5.6795547 -599.22569 0 760200 -599.22571 -599.22571 0.20979144 0.29783524 0.14325202 0.18828706 -599.22571 0 760300 -599.22571 -599.22571 0.27680556 0.15892042 0.37524189 0.29625438 -599.22571 0 760400 -599.22571 -599.22571 0.0045463825 -0.036100234 0.022509935 0.027229446 -599.22571 0 760500 -599.22571 -599.22571 0.0011587573 -0.0023206687 -0.0010422966 0.0068392371 -599.22571 0 760600 -599.22571 -599.22571 -0.00014924081 -6.9133142e-05 -0.00029397174 -8.4617549e-05 -599.22571 0 760700 -599.22571 -599.22571 1.2053988e-06 -4.7320653e-05 -2.3497788e-05 7.4434637e-05 -599.22571 0 760800 -599.22571 -599.22571 2.2767317e-08 -3.5200127e-08 -5.648018e-08 1.5998226e-07 -599.22571 0 760862 -599.22571 -599.22571 -6.2757964e-09 -1.2182639e-08 8.4917658e-09 -1.5136516e-08 -599.22571 0 Loop time of 1.72661 on 1 procs for 838 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.224886521 -599.225709016 -599.225709016 Force two-norm initial, final = 1.77925 4.53891e-11 Force max component initial, final = 1.19425 2.56274e-11 Final line search alpha, max atom move = 1 2.56274e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 76.61 Neigh | 0.16135 | 0.16135 | 0.16135 | 0.0 | 9.34 Comm | 0.10176 | 0.10176 | 0.10176 | 0.0 | 5.89 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.1397 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760862 -599.11479 -599.11479 328.68237 702.42154 -588.27345 871.89902 -599.11479 0 760900 -599.11755 -599.11755 -83.397403 -211.58332 -62.72988 24.120991 -599.11755 0 761000 -599.11771 -599.11771 0.3079463 0.23599636 0.42043847 0.26740406 -599.11771 0 761100 -599.11771 -599.11771 -0.45436712 -0.063131295 -1.6891407 0.38917061 -599.11771 0 761200 -599.11771 -599.11771 0.37105369 -0.27182795 0.92253479 0.46245423 -599.11771 0 761300 -599.11771 -599.11771 0.089160697 0.03984154 0.13966408 0.087976471 -599.11771 0 761400 -599.11771 -599.11771 0.003284754 0.0014629761 -0.0012011835 0.0095924695 -599.11771 0 761500 -599.11771 -599.11771 -6.7073852e-06 6.2986036e-05 7.916362e-06 -9.1024554e-05 -599.11771 0 761600 -599.11771 -599.11771 1.4195674e-07 -2.1513454e-06 2.6795389e-06 -1.0232323e-07 -599.11771 0 761680 -599.11771 -599.11771 -3.4258483e-08 -5.4895279e-08 3.5466579e-09 -5.1426826e-08 -599.11771 0 Loop time of 1.92437 on 1 procs for 818 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.114794712 -599.117712296 -599.117712296 Force two-norm initial, final = 2.17655 1.29763e-10 Force max component initial, final = 1.4761 9.29341e-11 Final line search alpha, max atom move = 1 9.29341e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5607 | 1.5607 | 1.5607 | 0.0 | 81.10 Neigh | 0.092497 | 0.092497 | 0.092497 | 0.0 | 4.81 Comm | 0.069556 | 0.069556 | 0.069556 | 0.0 | 3.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.05 Other | | 0.2006 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761680 -598.83572 -598.83572 821.2545 628.26791 -443.8206 2279.3162 -598.83572 0 761700 -598.85136 -598.85136 -575.75592 -781.00406 -662.96695 -283.29674 -598.85136 0 761800 -598.85357 -598.85357 -6.7225798 -10.417369 10.311172 -20.061542 -598.85357 0 761900 -598.85362 -598.85362 8.4439993 3.3183598 13.179476 8.8341624 -598.85362 0 762000 -598.85363 -598.85363 -0.38768266 -0.34951397 -0.80169476 -0.011839252 -598.85363 0 762100 -598.85363 -598.85363 -0.92752834 -0.96756598 -0.6875824 -1.1274366 -598.85363 0 762200 -598.85363 -598.85363 0.046436902 0.0040977936 0.080963154 0.05424976 -598.85363 0 762300 -598.85363 -598.85363 0.032882915 0.16677858 -0.081965353 0.013835513 -598.85363 0 762400 -598.85363 -598.85363 0.0012279759 -0.058076991 -0.0036889404 0.065449859 -598.85363 0 762500 -598.85363 -598.85363 -1.6244957e-05 0.00012876332 -0.00012057202 -5.6926162e-05 -598.85363 0 762572 -598.85363 -598.85363 -5.6117257e-06 -3.4421542e-06 -1.4377773e-05 9.8475023e-07 -598.85363 0 Loop time of 2.32087 on 1 procs for 892 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.835723478 -598.85362634 -598.85362634 Force two-norm initial, final = 4.19826 5.55829e-08 Force max component initial, final = 3.85927 2.43538e-08 Final line search alpha, max atom move = 1 2.43538e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8106 | 1.8106 | 1.8106 | 0.0 | 78.02 Neigh | 0.21439 | 0.21439 | 0.21439 | 0.0 | 9.24 Comm | 0.088624 | 0.088624 | 0.088624 | 0.0 | 3.82 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.04 Other | | 0.206 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762572 -598.43315 -598.43315 1235.8675 498.82579 -281.29713 3490.0737 -598.43315 0 762600 -598.46871 -598.46871 354.44168 892.56007 273.64779 -102.88283 -598.46871 0 762700 -598.47232 -598.47232 -61.264736 -65.74195 -35.265012 -82.787246 -598.47232 0 762800 -598.47242 -598.47242 13.25659 -1.7671595 9.3386249 32.198304 -598.47242 0 762900 -598.47243 -598.47243 2.4759299 -0.60856491 3.2045766 4.8317779 -598.47243 0 763000 -598.47243 -598.47243 0.37429868 0.56605197 0.085917703 0.47092638 -598.47243 0 763100 -598.47243 -598.47243 -0.031968558 0.33433699 0.17225417 -0.60249683 -598.47243 0 763200 -598.47243 -598.47243 0.18384472 0.40246033 -0.1433323 0.29240613 -598.47243 0 763300 -598.47243 -598.47243 0.0042615541 -0.0040614884 -0.0040273995 0.02087355 -598.47243 0 763400 -598.47243 -598.47243 0.0083667351 0.015806981 0.014116101 -0.0048228759 -598.47243 0 763500 -598.47243 -598.47243 0.0018422475 0.0027102528 0.0008092337 0.0020072559 -598.47243 0 763520 -598.47243 -598.47243 0.010010386 0.0099841326 0.013491153 0.0065558714 -598.47243 0 Loop time of 2.22604 on 1 procs for 948 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.433146699 -598.472430647 -598.472430647 Force two-norm initial, final = 6.18465 3.15864e-05 Force max component initial, final = 5.911 2.28606e-05 Final line search alpha, max atom move = 1 2.28606e-05 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5341 | 1.5341 | 1.5341 | 0.0 | 68.92 Neigh | 0.35056 | 0.35056 | 0.35056 | 0.0 | 15.75 Comm | 0.078109 | 0.078109 | 0.078109 | 0.0 | 3.51 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.05 Other | | 0.2619 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763520 -597.9754 -597.9754 1456.8414 297.82056 -152.21667 4224.9203 -597.9754 0 763600 -598.029 -598.029 46.856501 96.261489 -62.712664 107.02068 -598.029 0 763700 -598.03043 -598.03043 23.499691 -2.9443914 45.792813 27.650652 -598.03043 0 763800 -598.03049 -598.03049 -3.107238 0.12503118 -5.3172754 -4.1294697 -598.03049 0 763900 -598.0305 -598.0305 -3.3366741 -4.928018 -1.2613779 -3.8206264 -598.0305 0 764000 -598.0305 -598.0305 -0.17409621 -0.21337866 -0.22985723 -0.079052734 -598.0305 0 764100 -598.0305 -598.0305 0.022474871 -0.032613461 0.062074982 0.037963094 -598.0305 0 764200 -598.0305 -598.0305 0.0028006038 0.0068784773 -0.003493929 0.0050172632 -598.0305 0 764276 -598.0305 -598.0305 0.00043170383 0.00096350165 -0.00015085221 0.00048246205 -598.0305 0 Loop time of 2.01434 on 1 procs for 756 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.975402586 -598.030502544 -598.030502544 Force two-norm initial, final = 7.41432 3.03033e-06 Force max component initial, final = 7.15876 1.63361e-06 Final line search alpha, max atom move = 1 1.63361e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 73.70 Neigh | 0.26095 | 0.26095 | 0.26095 | 0.0 | 12.95 Comm | 0.083817 | 0.083817 | 0.083817 | 0.0 | 4.16 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.1841 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 244 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764276 -597.51619 -597.51619 1513.7513 105.01079 -62.188366 4498.4313 -597.51619 0 764300 -597.57076 -597.57076 -550.96083 157.68206 -1115.6443 -694.92029 -597.57076 0 764400 -597.5764 -597.5764 -6.4902318 3.5430535 -7.0800603 -15.933689 -597.5764 0 764500 -597.57669 -597.57669 -17.34286 -3.6817431 -12.19236 -36.154477 -597.57669 0 764600 -597.5767 -597.5767 -0.18776328 -3.3656473 4.3642365 -1.561879 -597.5767 0 764700 -597.57671 -597.57671 -0.21574424 -0.48203916 -0.75827244 0.59307888 -597.57671 0 764800 -597.57671 -597.57671 -0.13326833 -0.37339213 -0.035332553 0.0089196935 -597.57671 0 764900 -597.57671 -597.57671 -0.59931096 -0.046693499 -0.92517308 -0.82606631 -597.57671 0 765000 -597.57671 -597.57671 -1.1145429 -1.8307426 -0.53687384 -0.97601225 -597.57671 0 765100 -597.57671 -597.57671 -0.041374292 -0.0034582235 -0.040059724 -0.080604927 -597.57671 0 765200 -597.57671 -597.57671 -0.21881686 -0.22716216 -0.22526416 -0.20402427 -597.57671 0 765300 -597.57671 -597.57671 -0.023067179 0.0032585914 -0.016864886 -0.055595243 -597.57671 0 765400 -597.57671 -597.57671 -0.0020031607 -0.0013641936 -0.0016094079 -0.0030358805 -597.57671 0 765500 -597.57671 -597.57671 -0.00051187653 -0.00085659238 -0.0020190698 0.0013400326 -597.57671 0 765600 -597.57671 -597.57671 4.0310532e-06 -1.7051787e-06 3.3343145e-06 1.0464024e-05 -597.57671 0 765700 -597.57671 -597.57671 -5.6962131e-09 -2.1784044e-08 2.2630885e-08 -1.793548e-08 -597.57671 0 765730 -597.57671 -597.57671 -2.7809816e-09 -3.0618063e-08 -9.0216692e-09 3.1296788e-08 -597.57671 0 Loop time of 3.08819 on 1 procs for 1454 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.516192031 -597.57670747 -597.57670747 Force two-norm initial, final = 7.87073 1.50245e-10 Force max component initial, final = 7.62625 5.3054e-11 Final line search alpha, max atom move = 1 5.3054e-11 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3652 | 2.3652 | 2.3652 | 0.0 | 76.59 Neigh | 0.33132 | 0.33132 | 0.33132 | 0.0 | 10.73 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 3.42 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.05 Other | | 0.2842 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 254 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765730 -597.08791 -597.08791 1448.1124 -35.945325 -17.697864 4397.9804 -597.08791 0 765800 -597.14376 -597.14376 -6.2514199 -133.80243 93.019033 22.029139 -597.14376 0 765900 -597.14481 -597.14481 1.7902441 -0.017175831 1.5395551 3.848353 -597.14481 0 766000 -597.14484 -597.14484 2.7775832 -2.0999085 7.4306004 3.0020576 -597.14484 0 766100 -597.14485 -597.14485 -0.83689519 2.1416477 -5.157543 0.50520968 -597.14485 0 766200 -597.14485 -597.14485 -0.041197077 -0.047729264 -0.034462768 -0.0413992 -597.14485 0 766300 -597.14485 -597.14485 -0.033416265 -0.053341242 -0.033033846 -0.013873707 -597.14485 0 766400 -597.14485 -597.14485 0.0010014157 -0.0057068507 -0.0017835955 0.010494693 -597.14485 0 766419 -597.14485 -597.14485 -0.00062524014 -0.0037446781 -0.0025449974 0.0044139551 -597.14485 0 Loop time of 1.61013 on 1 procs for 689 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.087909152 -597.144848835 -597.144848835 Force two-norm initial, final = 7.69071 1.07999e-05 Force max component initial, final = 7.46026 7.48695e-06 Final line search alpha, max atom move = 1 7.48695e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 72.13 Neigh | 0.27007 | 0.27007 | 0.27007 | 0.0 | 16.77 Comm | 0.051941 | 0.051941 | 0.051941 | 0.0 | 3.23 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.1259 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766419 -596.70418 -596.70418 1332.3825 -113.65057 17.850815 4092.9473 -596.70418 0 766500 -596.75213 -596.75213 -80.473567 -79.203348 -134.59064 -27.626716 -596.75213 0 766600 -596.75283 -596.75283 -5.261612 -6.2692855 1.8107498 -11.3263 -596.75283 0 766700 -596.75289 -596.75289 -6.063602 -4.5999968 -8.417355 -5.1734542 -596.75289 0 766800 -596.75289 -596.75289 -0.78553171 -0.56626034 -1.0394966 -0.75083817 -596.75289 0 766900 -596.75289 -596.75289 0.13803266 0.4044205 0.044664798 -0.034987302 -596.75289 0 767000 -596.75289 -596.75289 -0.037839451 -0.026388342 -0.13464272 0.047512707 -596.75289 0 767100 -596.75289 -596.75289 -0.0046991627 -0.0088489238 0.0017341912 -0.0069827556 -596.75289 0 767194 -596.75289 -596.75289 2.5313833e-06 -8.0350992e-06 -3.6473104e-06 1.927656e-05 -596.75289 0 Loop time of 1.73252 on 1 procs for 775 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.704176936 -596.75289353 -596.75289353 Force two-norm initial, final = 7.15627 5.94124e-08 Force max component initial, final = 6.94684 3.27164e-08 Final line search alpha, max atom move = 1 3.27164e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 66.81 Neigh | 0.34301 | 0.34301 | 0.34301 | 0.0 | 19.80 Comm | 0.076706 | 0.076706 | 0.076706 | 0.0 | 4.43 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.1543 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 211 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767194 -596.67595 -596.67595 242.88926 59.24931 -70.854244 740.2727 -596.67595 0 767200 -596.67707 -596.67707 -168.27777 -116.71424 -209.43127 -178.68779 -596.67707 0 767300 -596.67771 -596.67771 -1.1697499 -1.6815183 3.4418494 -5.2695809 -596.67771 0 767400 -596.67772 -596.67772 -1.1356951 -1.418724 -1.0523137 -0.93604748 -596.67772 0 767500 -596.67772 -596.67772 -0.10069904 -0.095336821 -0.019018444 -0.18774187 -596.67772 0 767600 -596.67772 -596.67772 -0.0040327884 0.0025316616 -0.0018319982 -0.012798028 -596.67772 0 767700 -596.67772 -596.67772 0.0016418437 0.0046025283 -0.013734895 0.014057898 -596.67772 0 767800 -596.67772 -596.67772 0.024246313 0.031470456 0.051141482 -0.0098730002 -596.67772 0 767804 -596.67772 -596.67772 0.03801256 0.04203838 0.021247135 0.050752165 -596.67772 0 Loop time of 1.5896 on 1 procs for 610 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.675951085 -596.677720366 -596.677720366 Force two-norm initial, final = 1.30275 0.000124047 Force max component initial, final = 1.25713 8.61871e-05 Final line search alpha, max atom move = 1 8.61871e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 64.70 Neigh | 0.29435 | 0.29435 | 0.29435 | 0.0 | 18.52 Comm | 0.09431 | 0.09431 | 0.09431 | 0.0 | 5.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.05 Other | | 0.1715 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767804 -596.29528 -596.29528 1189.1566 -135.39626 16.630893 3686.2352 -596.29528 0 767900 -596.33385 -596.33385 -24.043402 -18.001142 -39.750413 -14.37865 -596.33385 0 768000 -596.33448 -596.33448 -0.39053276 -1.2548604 -0.53825552 0.62151764 -596.33448 0 768100 -596.33449 -596.33449 5.3250489 5.3358318 17.477884 -6.8385686 -596.33449 0 768200 -596.33449 -596.33449 -0.0041522111 -0.00051981824 -0.37844382 0.36650701 -596.33449 0 768300 -596.33449 -596.33449 1.0657526 0.70426921 0.72267696 1.7703115 -596.33449 0 768400 -596.33449 -596.33449 0.45492456 0.031295749 0.46565879 0.86781914 -596.33449 0 768500 -596.33449 -596.33449 -0.028370541 -0.031585801 -0.031394352 -0.022131471 -596.33449 0 768600 -596.33449 -596.33449 -0.001993206 -0.0030319239 -0.0025561826 -0.00039151155 -596.33449 0 768676 -596.33449 -596.33449 -6.5506448e-05 -6.5956132e-05 -5.6100477e-05 -7.4462735e-05 -596.33449 0 Loop time of 2.11955 on 1 procs for 872 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.295276283 -596.33448783 -596.33448783 Force two-norm initial, final = 6.44369 1.95338e-07 Force max component initial, final = 6.26068 1.26466e-07 Final line search alpha, max atom move = 1 1.26466e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 74.55 Neigh | 0.2522 | 0.2522 | 0.2522 | 0.0 | 11.90 Comm | 0.057258 | 0.057258 | 0.057258 | 0.0 | 2.70 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.2288 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768676 -596.014 -596.014 996.64036 -183.04677 19.663358 3153.3045 -596.014 0 768700 -596.03979 -596.03979 232.75112 139.79012 -33.232103 591.69534 -596.03979 0 768800 -596.04297 -596.04297 -14.723392 -36.581326 3.6655863 -11.254435 -596.04297 0 768900 -596.04302 -596.04302 1.7223547 3.5298004 0.68884323 0.94842038 -596.04302 0 769000 -596.04302 -596.04302 -0.31610194 0.061515197 -0.64313628 -0.36668474 -596.04302 0 769100 -596.04302 -596.04302 -0.035764746 -0.20185578 0.10132427 -0.0067627281 -596.04302 0 769200 -596.04302 -596.04302 -0.0033368399 -0.0050236378 -0.0023312087 -0.0026556733 -596.04302 0 769213 -596.04302 -596.04302 0.0056513633 -0.0028954769 -0.0027033609 0.022552928 -596.04302 0 Loop time of 1.14215 on 1 procs for 537 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.013999356 -596.043023592 -596.043023592 Force two-norm initial, final = 5.51755 4.23928e-05 Force max component initial, final = 5.3583 3.83231e-05 Final line search alpha, max atom move = 1 3.83231e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75619 | 0.75619 | 0.75619 | 0.0 | 66.21 Neigh | 0.20878 | 0.20878 | 0.20878 | 0.0 | 18.28 Comm | 0.050895 | 0.050895 | 0.050895 | 0.0 | 4.46 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.1255 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769213 -595.78164 -595.78164 824.37381 -188.67404 33.547732 2628.2477 -595.78164 0 769300 -595.80164 -595.80164 -28.784241 -149.09468 18.240974 44.500985 -595.80164 0 769400 -595.802 -595.802 -11.452435 -9.5941132 -20.983429 -3.7797642 -595.802 0 769500 -595.802 -595.802 -0.20942043 1.8911685 1.5097931 -4.0292229 -595.802 0 769600 -595.802 -595.802 -0.34414234 -0.34610877 -0.86456222 0.17824398 -595.802 0 769700 -595.802 -595.802 -0.073725175 -0.45252183 0.096673587 0.13467272 -595.802 0 769800 -595.802 -595.802 0.17332811 0.13941783 0.36481378 0.015752736 -595.802 0 769900 -595.802 -595.802 0.061138557 0.17420732 0.061681773 -0.052473417 -595.802 0 770000 -595.802 -595.802 0.00059086959 0.00017074442 0.00015578573 0.0014460786 -595.802 0 770100 -595.802 -595.802 2.009581e-06 -9.9226111e-05 4.4767305e-05 6.0487549e-05 -595.802 0 770200 -595.802 -595.802 -1.7946705e-07 -4.0398796e-06 -2.6203963e-06 6.1218747e-06 -595.802 0 770207 -595.802 -595.802 2.1132361e-06 2.4965348e-06 3.9918637e-06 -1.4869031e-07 -595.802 0 Loop time of 2.30934 on 1 procs for 994 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.781637678 -595.802001097 -595.802001097 Force two-norm initial, final = 4.60233 8.15238e-09 Force max component initial, final = 4.46808 6.78855e-09 Final line search alpha, max atom move = 1 6.78855e-09 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6217 | 1.6217 | 1.6217 | 0.0 | 70.22 Neigh | 0.38464 | 0.38464 | 0.38464 | 0.0 | 16.66 Comm | 0.07159 | 0.07159 | 0.07159 | 0.0 | 3.10 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.04 Other | | 0.2301 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770207 -595.59591 -595.59591 658.96605 -162.8674 26.957937 2112.8076 -595.59591 0 770300 -595.60895 -595.60895 -31.636881 -101.65897 31.28401 -24.535682 -595.60895 0 770400 -595.60921 -595.60921 -0.84815491 -0.26179186 -1.6701882 -0.61248468 -595.60921 0 770500 -595.60921 -595.60921 -1.6360867 -0.73749322 -0.71577939 -3.4549874 -595.60921 0 770600 -595.60921 -595.60921 0.12817915 0.22099657 0.2439716 -0.080430707 -595.60921 0 770700 -595.60921 -595.60921 -0.065942507 -0.059653832 -0.091478937 -0.046694754 -595.60921 0 770800 -595.60921 -595.60921 -4.1471759e-05 -0.0035751877 -0.00019299607 0.0036437685 -595.60921 0 770900 -595.60921 -595.60921 0.0012805969 0.0010869814 0.001962748 0.00079206143 -595.60921 0 771000 -595.60921 -595.60921 -5.4059563e-08 1.5557601e-07 -6.0643763e-08 -2.5711093e-07 -595.60921 0 771027 -595.60921 -595.60921 2.6940589e-08 2.9939947e-08 1.5705327e-08 3.5176491e-08 -595.60921 0 Loop time of 2.63363 on 1 procs for 820 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.595906277 -595.609212561 -595.609212561 Force two-norm initial, final = 3.7005 1.22579e-10 Force max component initial, final = 3.59319 5.98238e-11 Final line search alpha, max atom move = 1 5.98238e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0532 | 2.0532 | 2.0532 | 0.0 | 77.96 Neigh | 0.34282 | 0.34282 | 0.34282 | 0.0 | 13.02 Comm | 0.050241 | 0.050241 | 0.050241 | 0.0 | 1.91 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.03 Other | | 0.1862 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51845 ave 51845 max 51845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51845 Ave neighs/atom = 446.94 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771027 -595.45468 -595.45468 490.10372 -157.20646 27.421685 1600.0959 -595.45468 0 771100 -595.46229 -595.46229 -7.6737983 -11.968696 -5.7807026 -5.2719967 -595.46229 0 771200 -595.46246 -595.46246 0.25182596 0.095735792 0.4884061 0.171336 -595.46246 0 771300 -595.46246 -595.46246 0.1599669 -0.028064678 0.68776129 -0.17979591 -595.46246 0 771400 -595.46246 -595.46246 -0.066845942 -0.054861328 0.023643031 -0.16931953 -595.46246 0 771500 -595.46246 -595.46246 -0.00023698979 -0.0008809904 -0.0024082979 0.0025783189 -595.46246 0 771600 -595.46246 -595.46246 -1.7419126e-07 2.071355e-05 -2.01497e-05 -1.0864233e-06 -595.46246 0 771700 -595.46246 -595.46246 -2.1485894e-07 -2.8708077e-07 -1.698695e-07 -1.8762653e-07 -595.46246 0 771755 -595.46246 -595.46246 2.0694296e-08 2.1124085e-08 2.1513266e-08 1.9445539e-08 -595.46246 0 Loop time of 1.7395 on 1 procs for 728 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.454677382 -595.4624594 -595.4624594 Force two-norm initial, final = 2.80803 1.02314e-10 Force max component initial, final = 2.72209 3.66063e-11 Final line search alpha, max atom move = 1 3.66063e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 70.77 Neigh | 0.25595 | 0.25595 | 0.25595 | 0.0 | 14.71 Comm | 0.076136 | 0.076136 | 0.076136 | 0.0 | 4.38 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.1755 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51872 ave 51872 max 51872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51872 Ave neighs/atom = 447.172 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771755 -595.35597 -595.35597 337.85553 -105.94475 1.8529764 1117.6584 -595.35597 0 771800 -595.35963 -595.35963 31.062115 45.935814 -73.379475 120.63001 -595.35963 0 771900 -595.35979 -595.35979 8.8706388 4.8163238 17.628851 4.1667414 -595.35979 0 772000 -595.35981 -595.35981 -4.0278496 -4.7535018 -3.9656894 -3.3643576 -595.35981 0 772100 -595.35981 -595.35981 -0.13090999 -0.61924968 -0.10725019 0.3337699 -595.35981 0 772200 -595.35981 -595.35981 0.16029687 -0.064279177 -0.54082015 1.0859899 -595.35981 0 772300 -595.35981 -595.35981 0.27311719 0.20662821 0.34239625 0.2703271 -595.35981 0 772400 -595.35981 -595.35981 0.15612442 0.38992591 0.32382686 -0.2453795 -595.35981 0 772500 -595.35981 -595.35981 0.045052484 -0.025820467 0.062980293 0.097997626 -595.35981 0 772600 -595.35981 -595.35981 0.0091151948 0.013424156 0.00052269299 0.013398735 -595.35981 0 772700 -595.35981 -595.35981 0.0060355356 0.0034448905 0.0067658999 0.0078958164 -595.35981 0 772800 -595.35981 -595.35981 0.00088628107 0.0017407415 0.00026019623 0.0006579055 -595.35981 0 772900 -595.35981 -595.35981 9.3031106e-08 -2.6087671e-08 2.9122976e-06 -2.6071166e-06 -595.35981 0 772983 -595.35981 -595.35981 -3.2322893e-09 4.977355e-09 -5.0102985e-09 -9.6639244e-09 -595.35981 0 Loop time of 2.03981 on 1 procs for 1228 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.355966848 -595.359812679 -595.359812679 Force two-norm initial, final = 1.96024 5.00986e-11 Force max component initial, final = 1.90182 1.64443e-11 Final line search alpha, max atom move = 1 1.64443e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6055 | 1.6055 | 1.6055 | 0.0 | 78.71 Neigh | 0.15517 | 0.15517 | 0.15517 | 0.0 | 7.61 Comm | 0.075285 | 0.075285 | 0.075285 | 0.0 | 3.69 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.07 Other | | 0.2022 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51800 ave 51800 max 51800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51800 Ave neighs/atom = 446.552 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772983 -595.29818 -595.29818 198.55152 -59.027031 8.7152729 645.96632 -595.29818 0 773000 -595.2993 -595.2993 19.192783 27.862397 21.742879 7.9730735 -595.2993 0 773100 -595.2995 -595.2995 1.3910805 1.5958968 0.64555613 1.9317885 -595.2995 0 773200 -595.2995 -595.2995 -0.11449626 -0.12432168 -0.5970713 0.3779042 -595.2995 0 773300 -595.2995 -595.2995 -0.5071034 0.069307165 -1.4110095 -0.17960791 -595.2995 0 773400 -595.2995 -595.2995 -0.02670247 -0.046844453 -0.0027315435 -0.030531415 -595.2995 0 773462 -595.2995 -595.2995 0.0010021471 0.01145618 -0.0093566036 0.00090686471 -595.2995 0 Loop time of 0.883201 on 1 procs for 479 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.298176617 -595.29950313 -595.29950313 Force two-norm initial, final = 1.13311 3.27347e-05 Force max component initial, final = 1.09937 1.94994e-05 Final line search alpha, max atom move = 1 1.94994e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66537 | 0.66537 | 0.66537 | 0.0 | 75.34 Neigh | 0.094702 | 0.094702 | 0.094702 | 0.0 | 10.72 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.94 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.08766 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51744 ave 51744 max 51744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51744 Ave neighs/atom = 446.069 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773462 -595.28079 -595.28079 70.195959 2.233636 11.493055 196.86119 -595.28079 0 773500 -595.28091 -595.28091 -4.5874338 -0.52422667 5.5794988 -18.817573 -595.28091 0 773600 -595.28092 -595.28092 -0.65989574 -0.20717369 4.5087699 -6.2812835 -595.28092 0 773700 -595.28092 -595.28092 0.48100743 -0.25969245 1.0916116 0.61110313 -595.28092 0 773800 -595.28092 -595.28092 0.074432035 0.17175533 -0.1279144 0.17945517 -595.28092 0 773900 -595.28092 -595.28092 -0.0088755578 0.044549825 0.023464147 -0.094640646 -595.28092 0 774000 -595.28092 -595.28092 -0.0019096814 -0.015716684 -0.00058683729 0.010574477 -595.28092 0 774079 -595.28092 -595.28092 -8.4627198e-05 -7.7388194e-05 -0.00057174736 0.00039525396 -595.28092 0 Loop time of 1.03368 on 1 procs for 617 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.280786614 -595.280915417 -595.280915417 Force two-norm initial, final = 0.344814 1.32864e-06 Force max component initial, final = 0.335073 9.7319e-07 Final line search alpha, max atom move = 1 9.7319e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82542 | 0.82542 | 0.82542 | 0.0 | 79.85 Neigh | 0.062778 | 0.062778 | 0.062778 | 0.0 | 6.07 Comm | 0.037831 | 0.037831 | 0.037831 | 0.0 | 3.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.1068 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774079 -595.30363 -595.30363 -71.108176 22.829257 -8.2887269 -227.86506 -595.30363 0 774100 -595.30378 -595.30378 -34.168298 -19.373572 -3.0742481 -80.057074 -595.30378 0 774200 -595.30381 -595.30381 1.3044005 -0.45429522 1.7035491 2.6639477 -595.30381 0 774300 -595.30381 -595.30381 -0.069192481 -0.19303602 -0.0083497637 -0.0061916577 -595.30381 0 774400 -595.30381 -595.30381 0.11877288 0.083856064 0.17892837 0.093534204 -595.30381 0 774500 -595.30381 -595.30381 -0.082310522 -0.035373315 -0.12773939 -0.083818862 -595.30381 0 774600 -595.30381 -595.30381 7.9570467e-06 -0.00012700862 6.3077735e-05 8.7802028e-05 -595.30381 0 774656 -595.30381 -595.30381 8.2857898e-06 -7.9933719e-06 4.1761573e-06 2.8674584e-05 -595.30381 0 Loop time of 0.969848 on 1 procs for 577 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.303627314 -595.303806787 -595.303806787 Force two-norm initial, final = 0.400976 1.18682e-07 Force max component initial, final = 0.387858 4.8808e-08 Final line search alpha, max atom move = 1 4.8808e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77123 | 0.77123 | 0.77123 | 0.0 | 79.52 Neigh | 0.070343 | 0.070343 | 0.070343 | 0.0 | 7.25 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 3.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.09267 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51767 ave 51767 max 51767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51767 Ave neighs/atom = 446.267 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774656 -595.36659 -595.36659 -206.1743 59.675478 -9.864151 -668.33423 -595.36659 0 774700 -595.36797 -595.36797 -63.460985 -22.404261 -37.81323 -130.16547 -595.36797 0 774800 -595.36806 -595.36806 -5.1333165 -19.334748 -4.1702468 8.1050452 -595.36806 0 774900 -595.36806 -595.36806 0.20611363 -1.1971727 1.2898892 0.52562449 -595.36806 0 775000 -595.36807 -595.36807 -0.29771334 -1.4300633 1.8056511 -1.2687279 -595.36807 0 775100 -595.36807 -595.36807 -0.038339948 -0.010920181 -0.062768246 -0.041331415 -595.36807 0 775200 -595.36807 -595.36807 0.0002174702 -0.0020177356 0.0053368438 -0.0026666976 -595.36807 0 775300 -595.36807 -595.36807 -0.0099796004 -0.015078822 -0.01761516 0.002755181 -595.36807 0 775400 -595.36807 -595.36807 0.0020358 0.0016434279 0.0023025466 0.0021614254 -595.36807 0 775460 -595.36807 -595.36807 -8.4140868e-06 0.00044879956 0.0001167962 -0.00059083803 -595.36807 0 Loop time of 1.29528 on 1 procs for 804 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.366594914 -595.368065404 -595.368065404 Force two-norm initial, final = 1.1715 1.36247e-06 Force max component initial, final = 1.13756 1.00565e-06 Final line search alpha, max atom move = 1 1.00565e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 77.24 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 9.35 Comm | 0.049468 | 0.049468 | 0.049468 | 0.0 | 3.82 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.07 Other | | 0.1232 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775460 -595.47074 -595.47074 -334.1176 94.095328 -8.3010725 -1088.1471 -595.47074 0 775500 -595.47442 -595.47442 0.25375821 13.772013 -2.9987636 -10.011974 -595.47442 0 775600 -595.47469 -595.47469 9.7687593 6.5267075 -24.442846 47.222416 -595.47469 0 775700 -595.47472 -595.47472 -6.0072047 -12.030546 -2.0415881 -3.9494797 -595.47472 0 775800 -595.47472 -595.47472 0.381617 -2.0771951 3.0886786 0.13336745 -595.47472 0 775900 -595.47472 -595.47472 0.095608564 0.054888813 -0.10162927 0.33356615 -595.47472 0 776000 -595.47472 -595.47472 0.047592528 -0.071812585 0.12883878 0.085751384 -595.47472 0 776100 -595.47472 -595.47472 0.079655338 0.17225733 -0.08221302 0.14892171 -595.47472 0 776200 -595.47472 -595.47472 0.068762559 -0.012556967 0.0043305752 0.21451407 -595.47472 0 776300 -595.47472 -595.47472 0.00082456303 -0.00043988291 0.0036045721 -0.0006910001 -595.47472 0 776330 -595.47472 -595.47472 0.00018245273 0.00059368144 -0.00020821736 0.0001618941 -595.47472 0 Loop time of 1.57641 on 1 procs for 870 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.470744862 -595.474722259 -595.474722259 Force two-norm initial, final = 1.90687 2.61974e-06 Force max component initial, final = 1.8519 1.01018e-06 Final line search alpha, max atom move = 1 1.01018e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 72.97 Neigh | 0.22299 | 0.22299 | 0.22299 | 0.0 | 14.15 Comm | 0.060935 | 0.060935 | 0.060935 | 0.0 | 3.87 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.141 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776330 -595.61771 -595.61771 -467.41656 123.45544 -23.198503 -1502.5066 -595.61771 0 776400 -595.6252 -595.6252 15.49335 68.620496 -41.955318 19.814873 -595.6252 0 776500 -595.62545 -595.62545 -6.5835203 -13.771135 -3.5378642 -2.4415614 -595.62545 0 776600 -595.62545 -595.62545 -0.44171348 0.58784694 1.1692648 -3.0822522 -595.62545 0 776700 -595.62545 -595.62545 1.6633891 0.68814059 1.4820081 2.8200185 -595.62545 0 776800 -595.62545 -595.62545 -0.24355517 -0.71004374 -0.31812912 0.29750735 -595.62545 0 776900 -595.62545 -595.62545 0.047290374 0.036006818 0.14476316 -0.038898856 -595.62545 0 777000 -595.62545 -595.62545 -0.18527812 -0.058912766 -0.39915085 -0.097770749 -595.62545 0 777100 -595.62545 -595.62545 0.0001744796 -0.0012423689 0.00070357017 0.0010622375 -595.62545 0 777171 -595.62545 -595.62545 -0.00036364881 -0.00070479147 -0.00026384073 -0.00012231422 -595.62545 0 Loop time of 1.46563 on 1 procs for 841 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.61771124 -595.625452558 -595.625452558 Force two-norm initial, final = 2.63242 1.39276e-06 Force max component initial, final = 2.55664 1.19894e-06 Final line search alpha, max atom move = 1 1.19894e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 78.34 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 8.26 Comm | 0.053907 | 0.053907 | 0.053907 | 0.0 | 3.68 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.08 Other | | 0.1411 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777171 -595.80963 -595.80963 -589.69743 149.19333 -20.834662 -1897.451 -595.80963 0 777200 -595.82112 -595.82112 -18.491944 -36.167142 -19.363978 0.055287493 -595.82112 0 777300 -595.82228 -595.82228 8.892617 5.0074118 29.752269 -8.0818293 -595.82228 0 777400 -595.82234 -595.82234 -2.4054179 -8.4822444 3.0700602 -1.8040696 -595.82234 0 777500 -595.82235 -595.82235 -0.24893983 0.2292811 0.17209153 -1.1481921 -595.82235 0 777600 -595.82235 -595.82235 0.037859934 0.11906438 0.00069951868 -0.0061840944 -595.82235 0 777700 -595.82235 -595.82235 -0.014894715 -0.13048164 0.075028372 0.01076912 -595.82235 0 777724 -595.82235 -595.82235 -0.00037582198 0.014490078 -0.012576221 -0.0030413221 -595.82235 0 Loop time of 1.16271 on 1 procs for 553 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.809629671 -595.822345585 -595.822345585 Force two-norm initial, final = 3.32446 3.36569e-05 Force max component initial, final = 3.22786 2.46413e-05 Final line search alpha, max atom move = 1 2.46413e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78186 | 0.78186 | 0.78186 | 0.0 | 67.24 Neigh | 0.23267 | 0.23267 | 0.23267 | 0.0 | 20.01 Comm | 0.046074 | 0.046074 | 0.046074 | 0.0 | 3.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.1013 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 198 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777724 -596.04862 -596.04862 -731.9724 145.01537 -31.480382 -2309.4522 -596.04862 0 777800 -596.06728 -596.06728 7.6921046 23.244682 31.456491 -31.624859 -596.06728 0 777900 -596.06769 -596.06769 4.6605818 6.0699281 7.8228988 0.088918423 -596.06769 0 778000 -596.06771 -596.06771 -0.65647185 2.2385594 -0.97606699 -3.231908 -596.06771 0 778100 -596.06771 -596.06771 0.51230978 0.45798961 0.87244486 0.20649486 -596.06771 0 778200 -596.06771 -596.06771 -0.1302527 0.11337552 -0.51234531 0.0082116797 -596.06771 0 778300 -596.06771 -596.06771 -0.078914103 0.082691021 -0.20906055 -0.11037278 -596.06771 0 778400 -596.06771 -596.06771 -0.15205201 -0.076341538 -0.11914943 -0.26066506 -596.06771 0 778500 -596.06771 -596.06771 -0.4598916 -0.44619948 -0.34943077 -0.58404454 -596.06771 0 778600 -596.06771 -596.06771 0.00078154812 -0.063742022 0.030584314 0.035502352 -596.06771 0 778700 -596.06771 -596.06771 0.13679071 0.032856113 0.062665274 0.31485075 -596.06771 0 778774 -596.06771 -596.06771 -0.00035240525 0.0047982003 0.0015725063 -0.0074279223 -596.06771 0 Loop time of 2.09114 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.048616475 -596.06771455 -596.06771455 Force two-norm initial, final = 4.04127 2.41556e-05 Force max component initial, final = 3.9275 1.2632e-05 Final line search alpha, max atom move = 1 1.2632e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 72.57 Neigh | 0.28682 | 0.28682 | 0.28682 | 0.0 | 13.72 Comm | 0.081292 | 0.081292 | 0.081292 | 0.0 | 3.89 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.06 Other | | 0.2039 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 234 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778774 -596.3369 -596.3369 -859.22183 143.14556 -26.647135 -2694.1639 -596.3369 0 778800 -596.36109 -596.36109 218.02323 531.38408 -250.43527 373.12088 -596.36109 0 778900 -596.36336 -596.36336 -11.424797 -5.4796763 -0.9127787 -27.881935 -596.36336 0 779000 -596.3635 -596.3635 -8.6045237 -5.0375534 -12.545715 -8.2303024 -596.3635 0 779100 -596.36351 -596.36351 -1.0719932 -1.905359 -0.7197094 -0.59091105 -596.36351 0 779200 -596.36351 -596.36351 0.04349437 0.052920456 0.057995534 0.019567121 -596.36351 0 779300 -596.36351 -596.36351 0.10549331 0.1272543 0.074152282 0.11507334 -596.36351 0 779400 -596.36351 -596.36351 -6.7391392e-05 5.3097159e-05 0.0015242857 -0.001779557 -596.36351 0 779500 -596.36351 -596.36351 -2.3942808e-06 9.2059712e-06 -1.3530217e-05 -2.8585962e-06 -596.36351 0 779526 -596.36351 -596.36351 -1.9959151e-08 7.2351847e-06 -3.0113423e-06 -4.2837199e-06 -596.36351 0 Loop time of 1.61718 on 1 procs for 752 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.336895621 -596.363514933 -596.363514933 Force two-norm initial, final = 4.71231 1.67773e-08 Force max component initial, final = 4.57996 1.22932e-08 Final line search alpha, max atom move = 1 1.22932e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 70.50 Neigh | 0.26371 | 0.26371 | 0.26371 | 0.0 | 16.31 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 3.83 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.1502 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779526 -596.67579 -596.67579 -985.63609 119.05026 -21.38213 -3054.5764 -596.67579 0 779600 -596.70997 -596.70997 -1.8351104 -5.792117 -5.0260519 5.3128378 -596.70997 0 779700 -596.71083 -596.71083 -0.62439964 -0.31411179 -0.18966129 -1.3694258 -596.71083 0 779800 -596.71084 -596.71084 0.15507472 0.090707815 0.43792901 -0.063412677 -596.71084 0 779900 -596.71084 -596.71084 0.023568803 0.03210907 -0.012004825 0.050602165 -596.71084 0 780000 -596.71084 -596.71084 0.1094399 0.19133029 0.065094923 0.071894497 -596.71084 0 780013 -596.71084 -596.71084 -0.099649818 -0.15696471 -0.080662606 -0.061322138 -596.71084 0 Loop time of 1.11232 on 1 procs for 487 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.67579372 -596.710837008 -596.710837008 Force two-norm initial, final = 5.34011 0.000451029 Force max component initial, final = 5.19028 0.000266555 Final line search alpha, max atom move = 1 0.000266555 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72817 | 0.72817 | 0.72817 | 0.0 | 65.46 Neigh | 0.24272 | 0.24272 | 0.24272 | 0.0 | 21.82 Comm | 0.04488 | 0.04488 | 0.04488 | 0.0 | 4.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.09582 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 184 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780013 -597.0649 -597.0649 -1099.9057 79.347245 1.7890755 -3380.8533 -597.0649 0 780100 -597.10784 -597.10784 38.341373 -18.939739 77.822415 56.141444 -597.10784 0 780200 -597.10855 -597.10855 1.6926592 0.082298727 5.4623864 -0.46670756 -597.10855 0 780300 -597.10856 -597.10856 1.2277241 1.0014783 0.91926122 1.7624328 -597.10856 0 780400 -597.10856 -597.10856 0.24011565 0.17778476 0.39977563 0.14278657 -597.10856 0 780500 -597.10856 -597.10856 0.0039946681 -0.0029617755 0.010371478 0.0045743018 -597.10856 0 780518 -597.10856 -597.10856 0.00077567562 0.0038961976 -0.0017460238 0.00017685309 -597.10856 0 Loop time of 1.06286 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.064900456 -597.1085613 -597.1085613 Force two-norm initial, final = 5.90768 7.60982e-06 Force max component initial, final = 5.74172 6.61262e-06 Final line search alpha, max atom move = 1 6.61262e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70965 | 0.70965 | 0.70965 | 0.0 | 66.77 Neigh | 0.21638 | 0.21638 | 0.21638 | 0.0 | 20.36 Comm | 0.042689 | 0.042689 | 0.042689 | 0.0 | 4.02 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.0934 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780518 -597.49799 -597.49799 -1205.388 -8.9168786 7.6234137 -3614.8705 -597.49799 0 780600 -597.54883 -597.54883 -35.312086 29.750591 -71.16144 -64.525408 -597.54883 0 780700 -597.54926 -597.54926 -12.969908 10.907326 -9.5640741 -40.252977 -597.54926 0 780800 -597.54928 -597.54928 -0.49187327 6.4200371 -7.0783557 -0.81730116 -597.54928 0 780900 -597.54928 -597.54928 -0.10503989 0.0095105195 -0.066369367 -0.25826082 -597.54928 0 781000 -597.54928 -597.54928 -0.09779771 -0.86756125 -0.2785503 0.85271842 -597.54928 0 781100 -597.54928 -597.54928 0.035688373 0.204768 0.025674881 -0.12337776 -597.54928 0 781200 -597.54928 -597.54928 0.00053812415 -0.072572798 0.14833633 -0.074149156 -597.54928 0 781300 -597.54928 -597.54928 -0.0015989117 -0.039860156 0.028149318 0.0069141028 -597.54928 0 781400 -597.54928 -597.54928 5.5872518e-07 2.6305155e-06 -2.6556633e-06 1.7013234e-06 -597.54928 0 781449 -597.54928 -597.54928 -2.5745104e-05 -2.651946e-05 -3.2149918e-05 -1.8565933e-05 -597.54928 0 Loop time of 2.00948 on 1 procs for 931 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.49798856 -597.549279135 -597.549279135 Force two-norm initial, final = 6.31681 7.76262e-08 Force max component initial, final = 6.13572 5.45406e-08 Final line search alpha, max atom move = 1 5.45406e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 73.27 Neigh | 0.25441 | 0.25441 | 0.25441 | 0.0 | 12.66 Comm | 0.094738 | 0.094738 | 0.094738 | 0.0 | 4.71 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.06 Other | | 0.1866 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781449 -597.96131 -597.96131 -1249.5193 -118.09714 66.931937 -3697.3926 -597.96131 0 781500 -598.01279 -598.01279 6.9242256 -290.75606 111.72841 199.80032 -598.01279 0 781600 -598.01617 -598.01617 -28.683293 -41.981717 -17.062958 -27.005202 -598.01617 0 781700 -598.01621 -598.01621 9.690611 8.4311592 6.4087068 14.231967 -598.01621 0 781800 -598.01622 -598.01622 0.58309899 0.45868332 0.72967479 0.56093886 -598.01622 0 781900 -598.01622 -598.01622 0.33742192 0.46019996 0.14760113 0.40446468 -598.01622 0 782000 -598.01622 -598.01622 -0.040225296 0.065833379 -0.21196189 0.025452618 -598.01622 0 782100 -598.01622 -598.01622 -0.007397389 -0.0088834248 0.03057591 -0.043884652 -598.01622 0 782200 -598.01622 -598.01622 -0.0061643569 -0.015421119 0.0059164722 -0.0089884241 -598.01622 0 782300 -598.01622 -598.01622 9.138806e-06 -0.00010921964 0.00020162585 -6.4989792e-05 -598.01622 0 782400 -598.01622 -598.01622 2.541981e-07 1.6809763e-07 4.1629198e-07 1.7820469e-07 -598.01622 0 782431 -598.01622 -598.01622 4.0033676e-09 -2.0050811e-09 5.4911634e-09 8.5240204e-09 -598.01622 0 Loop time of 2.04087 on 1 procs for 982 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.961312878 -598.016216625 -598.016216625 Force two-norm initial, final = 6.46836 1.66748e-10 Force max component initial, final = 6.27203 4.35639e-11 Final line search alpha, max atom move = 1 4.35639e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 73.42 Neigh | 0.26392 | 0.26392 | 0.26392 | 0.0 | 12.93 Comm | 0.070347 | 0.070347 | 0.070347 | 0.0 | 3.45 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.05 Other | | 0.2069 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 236 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782431 -598.42645 -598.42645 -1234.3984 -272.50463 140.66902 -3571.3597 -598.42645 0 782500 -598.47749 -598.47749 -46.931081 -196.69196 113.95119 -58.052467 -598.47749 0 782600 -598.47843 -598.47843 98.262308 79.693487 118.97168 96.121757 -598.47843 0 782700 -598.47856 -598.47856 3.1926157 11.340957 7.1744026 -8.9375128 -598.47856 0 782800 -598.47857 -598.47857 -0.8452668 -0.53081169 -1.4636315 -0.54135723 -598.47857 0 782900 -598.47857 -598.47857 0.001272298 -0.013023518 0.025259977 -0.0084195651 -598.47857 0 783000 -598.47857 -598.47857 0.00061214114 0.0013124657 -0.008917386 0.0094413437 -598.47857 0 783041 -598.47857 -598.47857 -0.020047647 -0.011982817 -0.023517993 -0.02464213 -598.47857 0 Loop time of 1.11092 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.426452817 -598.478574263 -598.478574263 Force two-norm initial, final = 6.26786 6.19444e-05 Force max component initial, final = 6.05464 4.17804e-05 Final line search alpha, max atom move = 1 4.17804e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76536 | 0.76536 | 0.76536 | 0.0 | 68.89 Neigh | 0.20428 | 0.20428 | 0.20428 | 0.0 | 18.39 Comm | 0.045031 | 0.045031 | 0.045031 | 0.0 | 4.05 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.09544 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783041 -598.84905 -598.84905 -1103.5837 -445.25565 274.7293 -3140.2246 -598.84905 0 783100 -598.88791 -598.88791 10.815572 53.63664 -55.588984 34.399061 -598.88791 0 783200 -598.88921 -598.88921 -1.9343434 0.46025296 -5.4016167 -0.86166648 -598.88921 0 783300 -598.88923 -598.88923 -0.60689161 -1.0286877 -0.34441059 -0.44757649 -598.88923 0 783400 -598.88923 -598.88923 2.8666729 1.5644933 1.4021793 5.6333461 -598.88923 0 783500 -598.88923 -598.88923 0.00051412775 0.0042785081 0.036866835 -0.03960296 -598.88923 0 783600 -598.88923 -598.88923 0.075978489 0.070730937 0.11218395 0.045020583 -598.88923 0 783616 -598.88923 -598.88923 0.0072302157 0.0032641804 0.01038159 0.0080448772 -598.88923 0 Loop time of 1.23856 on 1 procs for 575 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.849051169 -598.889233087 -598.889233087 Force two-norm initial, final = 5.56436 2.82501e-05 Force max component initial, final = 5.32071 1.75811e-05 Final line search alpha, max atom move = 1 1.75811e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82476 | 0.82476 | 0.82476 | 0.0 | 66.59 Neigh | 0.22318 | 0.22318 | 0.22318 | 0.0 | 18.02 Comm | 0.059393 | 0.059393 | 0.059393 | 0.0 | 4.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.05 Other | | 0.1304 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783616 -599.16959 -599.16959 -811.5663 -604.67907 452.76278 -2282.7826 -599.16959 0 783700 -599.19042 -599.19042 24.976794 -42.83229 155.45998 -37.69731 -599.19042 0 783800 -599.19101 -599.19101 -3.7791155 -3.699165 -3.622824 -4.0153575 -599.19101 0 783900 -599.19102 -599.19102 0.46714362 -0.48543246 1.5192002 0.36766307 -599.19102 0 784000 -599.19102 -599.19102 0.088846271 -1.8027527 1.4795605 0.58973096 -599.19102 0 784100 -599.19102 -599.19102 0.56176832 0.90080498 0.098826262 0.68567371 -599.19102 0 784200 -599.19102 -599.19102 0.24420381 0.57895548 0.28458118 -0.13092524 -599.19102 0 784300 -599.19102 -599.19102 0.076644697 0.19542179 0.058456268 -0.023943968 -599.19102 0 784400 -599.19102 -599.19102 -0.00050834714 0.0025565572 -0.0010350156 -0.003046583 -599.19102 0 784500 -599.19102 -599.19102 0.0028411827 0.0017518276 0.003188431 0.0035832896 -599.19102 0 784590 -599.19102 -599.19102 5.6441065e-06 5.8063586e-06 3.5808897e-06 7.5450713e-06 -599.19102 0 Loop time of 1.94845 on 1 procs for 974 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.16959292 -599.191019607 -599.191019607 Force two-norm initial, final = 4.19768 2.31671e-08 Force max component initial, final = 3.86605 1.27792e-08 Final line search alpha, max atom move = 1 1.27792e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 74.29 Neigh | 0.26752 | 0.26752 | 0.26752 | 0.0 | 13.73 Comm | 0.06994 | 0.06994 | 0.06994 | 0.0 | 3.59 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.04 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.06 Other | | 0.1617 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 242 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784590 -599.33518 -599.33518 -457.86121 -780.82363 622.53088 -1215.2909 -599.33518 0 784600 -599.339 -599.339 -54.051414 -430.87646 257.55624 11.165977 -599.339 0 784700 -599.34072 -599.34072 22.90912 2.5140237 -28.751491 94.964828 -599.34072 0 784800 -599.34074 -599.34074 -0.35684634 -1.1334975 2.94157 -2.8786115 -599.34074 0 784900 -599.34074 -599.34074 0.51831489 0.30451892 0.74080608 0.50961967 -599.34074 0 785000 -599.34074 -599.34074 -0.0012639647 -0.011013375 0.021462469 -0.014240988 -599.34074 0 785100 -599.34074 -599.34074 0.047611399 0.15197906 -0.013196357 0.004051491 -599.34074 0 785200 -599.34074 -599.34074 0.083154368 0.022886609 0.21412061 0.012455889 -599.34074 0 785300 -599.34074 -599.34074 0.053567246 0.040159591 0.063688127 0.056854021 -599.34074 0 785400 -599.34074 -599.34074 -3.6746604e-06 -0.00010121332 -7.6477307e-05 0.00016666665 -599.34074 0 785500 -599.34074 -599.34074 1.993356e-05 9.9811136e-05 4.5726887e-05 -8.5737345e-05 -599.34074 0 785600 -599.34074 -599.34074 1.3266729e-07 -2.9565049e-06 1.6700488e-06 1.684458e-06 -599.34074 0 785639 -599.34074 -599.34074 -6.1225095e-09 -7.0509698e-09 9.4645634e-09 -2.0781122e-08 -599.34074 0 Loop time of 1.87593 on 1 procs for 1049 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.335177907 -599.340741084 -599.340741084 Force two-norm initial, final = 2.71279 5.43443e-11 Force max component initial, final = 2.0575 3.51841e-11 Final line search alpha, max atom move = 1 3.51841e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4946 | 1.4946 | 1.4946 | 0.0 | 79.67 Neigh | 0.12181 | 0.12181 | 0.12181 | 0.0 | 6.49 Comm | 0.062304 | 0.062304 | 0.062304 | 0.0 | 3.32 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.06 Other | | 0.1958 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785639 -599.33149 -599.33149 19.434309 -807.0447 770.66478 94.682843 -599.33149 0 785700 -599.33181 -599.33181 0.18571599 -0.95659605 -0.57849946 2.0922435 -599.33181 0 785800 -599.33181 -599.33181 0.27812361 0.46012844 0.15085408 0.2233883 -599.33181 0 785900 -599.33181 -599.33181 0.028083181 0.0066848992 -0.094546947 0.17211159 -599.33181 0 786000 -599.33181 -599.33181 0.024993206 0.032361929 0.022506821 0.020110866 -599.33181 0 786100 -599.33181 -599.33181 0.00027895495 -0.00094073279 0.0012606327 0.00051696493 -599.33181 0 786196 -599.33181 -599.33181 -6.7164011e-09 -1.6368078e-07 -7.5883796e-07 9.0236954e-07 -599.33181 0 Loop time of 1.13345 on 1 procs for 557 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.331487458 -599.331810065 -599.331810065 Force two-norm initial, final = 1.89618 5.43076e-09 Force max component initial, final = 1.3661 1.52744e-09 Final line search alpha, max atom move = 1 1.52744e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92783 | 0.92783 | 0.92783 | 0.0 | 81.86 Neigh | 0.038772 | 0.038772 | 0.038772 | 0.0 | 3.42 Comm | 0.051818 | 0.051818 | 0.051818 | 0.0 | 4.57 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.1143 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786196 -599.19269 -599.19269 397.67222 -779.57945 841.68166 1130.9144 -599.19269 0 786200 -599.19361 -599.19361 -758.16249 -1323.9034 -755.3414 -195.24266 -599.19361 0 786300 -599.19755 -599.19755 -40.871032 -37.133498 -25.176989 -60.30261 -599.19755 0 786400 -599.19761 -599.19761 -2.6831149 -6.6758765 -2.0189192 0.64545098 -599.19761 0 786500 -599.19761 -599.19761 -0.94563479 -2.8450073 0.7068769 -0.69877394 -599.19761 0 786600 -599.19761 -599.19761 0.010569225 0.011231954 0.016938939 0.0035367829 -599.19761 0 786700 -599.19761 -599.19761 -0.0042714616 -0.01236447 -0.0062209262 0.0057710112 -599.19761 0 786739 -599.19761 -599.19761 -7.9082608e-05 -6.346091e-05 2.0710516e-05 -0.00019449743 -599.19761 0 Loop time of 1.15771 on 1 procs for 543 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.192692047 -599.19761003 -599.19761003 Force two-norm initial, final = 2.774 7.31298e-07 Force max component initial, final = 1.91433 3.29215e-07 Final line search alpha, max atom move = 1 3.29215e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79703 | 0.79703 | 0.79703 | 0.0 | 68.85 Neigh | 0.21778 | 0.21778 | 0.21778 | 0.0 | 18.81 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 3.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.09634 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786739 -598.97913 -598.97913 641.89873 -694.86792 837.74872 1782.8154 -598.97913 0 786800 -598.9901 -598.9901 -12.279828 -34.995109 -24.662765 22.81839 -598.9901 0 786900 -598.99035 -598.99035 -5.9571713 -0.56804868 -2.9415033 -14.361962 -598.99035 0 787000 -598.99037 -598.99037 0.25718966 -0.28368665 1.1996067 -0.14435111 -598.99037 0 787100 -598.99037 -598.99037 -0.0046381884 -0.35001101 -0.45003193 0.78612837 -598.99037 0 787200 -598.99037 -598.99037 -0.011634626 -0.010750296 0.044252228 -0.06840581 -598.99037 0 787248 -598.99037 -598.99037 -0.010882161 0.040424581 -0.06058989 -0.012481174 -598.99037 0 Loop time of 1.04086 on 1 procs for 509 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.979132192 -598.990374982 -598.990374982 Force two-norm initial, final = 3.62435 0.000151248 Force max component initial, final = 3.01825 0.000102586 Final line search alpha, max atom move = 1 0.000102586 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75022 | 0.75022 | 0.75022 | 0.0 | 72.08 Neigh | 0.17493 | 0.17493 | 0.17493 | 0.0 | 16.81 Comm | 0.036266 | 0.036266 | 0.036266 | 0.0 | 3.48 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.05 Other | | 0.07878 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787248 -598.74467 -598.74467 723.52364 -594.75778 754.17743 2011.1513 -598.74467 0 787300 -598.75822 -598.75822 47.877829 -108.16903 207.29657 44.505944 -598.75822 0 787400 -598.75868 -598.75868 3.8776826 2.4719469 12.043487 -2.8823859 -598.75868 0 787500 -598.75869 -598.75869 -0.30238904 0.27592674 -0.81490622 -0.36818764 -598.75869 0 787600 -598.75869 -598.75869 0.17462597 -0.038370816 0.0030228771 0.55922586 -598.75869 0 787700 -598.75869 -598.75869 -0.09404026 -0.3823941 0.074449314 0.025824002 -598.75869 0 787800 -598.75869 -598.75869 -0.080950119 -0.21313543 0.12208062 -0.15179555 -598.75869 0 787900 -598.75869 -598.75869 -0.10777011 -0.12759396 -0.055002756 -0.14071361 -598.75869 0 788000 -598.75869 -598.75869 -0.062637835 -0.13498558 0.030153464 -0.083081388 -598.75869 0 788100 -598.75869 -598.75869 0.00018395186 -0.00090592687 0.0011014157 0.00035636672 -598.75869 0 788200 -598.75869 -598.75869 8.0428164e-06 -5.9565016e-06 2.5124069e-05 4.9608817e-06 -598.75869 0 788300 -598.75869 -598.75869 4.9805666e-07 1.4196116e-07 2.6005531e-07 1.0921535e-06 -598.75869 0 788372 -598.75869 -598.75869 -1.5497653e-07 -6.6377659e-08 -2.5263375e-07 -1.459182e-07 -598.75869 0 Loop time of 2.17774 on 1 procs for 1124 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.744670814 -598.758688137 -598.758688137 Force two-norm initial, final = 3.87836 5.09523e-10 Force max component initial, final = 3.4056 4.27871e-10 Final line search alpha, max atom move = 1 4.27871e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6657 | 1.6657 | 1.6657 | 0.0 | 76.49 Neigh | 0.23419 | 0.23419 | 0.23419 | 0.0 | 10.75 Comm | 0.069753 | 0.069753 | 0.069753 | 0.0 | 3.20 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.06 Other | | 0.2065 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788372 -598.52388 -598.52388 696.31928 -486.23242 633.47129 1941.719 -598.52388 0 788400 -598.53548 -598.53548 -79.423082 82.146835 -389.90858 69.492497 -598.53548 0 788500 -598.53674 -598.53674 5.3521407 25.862821 -2.4848177 -7.321581 -598.53674 0 788600 -598.53678 -598.53678 -9.0745116 -13.585264 -8.7413658 -4.8969053 -598.53678 0 788700 -598.53678 -598.53678 1.563939 -0.75091372 3.3347401 2.1079905 -598.53678 0 788800 -598.53678 -598.53678 -0.17576666 0.14835465 -0.36922448 -0.30643016 -598.53678 0 788900 -598.53678 -598.53678 -0.054802586 0.034925624 -0.13551882 -0.063814566 -598.53678 0 789000 -598.53678 -598.53678 0.51457134 0.30501345 0.46755206 0.77114852 -598.53678 0 789100 -598.53678 -598.53678 -0.079482917 -0.17751869 -0.039341533 -0.021588525 -598.53678 0 789200 -598.53678 -598.53678 -0.0028571279 -0.034300789 0.003955469 0.021773936 -598.53678 0 789300 -598.53678 -598.53678 -2.1957876e-05 2.1920032e-05 -6.3815942e-05 -2.3977717e-05 -598.53678 0 789354 -598.53678 -598.53678 -3.7691157e-06 5.4059989e-05 -5.7167253e-05 -8.2000825e-06 -598.53678 0 Loop time of 1.94179 on 1 procs for 982 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.52388085 -598.536780041 -598.536780041 Force two-norm initial, final = 3.6578 1.34256e-07 Force max component initial, final = 3.28891 9.68496e-08 Final line search alpha, max atom move = 1 9.68496e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 76.74 Neigh | 0.19323 | 0.19323 | 0.19323 | 0.0 | 9.95 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 3.98 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.06 Other | | 0.1798 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789354 -598.33581 -598.33581 595.97231 -387.06587 505.59482 1669.388 -598.33581 0 789400 -598.34478 -598.34478 10.022245 -15.035962 -1.6783404 46.781036 -598.34478 0 789500 -598.34535 -598.34535 3.2785337 -1.1527706 7.2360262 3.7523454 -598.34535 0 789600 -598.34537 -598.34537 0.46106505 -5.3525648 7.2176952 -0.48193518 -598.34537 0 789700 -598.34537 -598.34537 -0.44308399 -0.22049279 0.14617188 -1.2549311 -598.34537 0 789800 -598.34537 -598.34537 -0.061337259 -0.10233268 -0.093873067 0.012193969 -598.34537 0 789900 -598.34537 -598.34537 -0.0098067725 -0.010075939 -0.0025696407 -0.016774737 -598.34537 0 790000 -598.34537 -598.34537 -0.0010949375 -0.0012731222 -0.0036474974 0.001635807 -598.34537 0 790018 -598.34537 -598.34537 0.038384213 0.0058705415 0.05058854 0.058693557 -598.34537 0 Loop time of 1.31149 on 1 procs for 664 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.335809117 -598.345368952 -598.345368952 Force two-norm initial, final = 3.11504 0.000132392 Force max component initial, final = 2.82837 9.94386e-05 Final line search alpha, max atom move = 1 9.94386e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90265 | 0.90265 | 0.90265 | 0.0 | 68.83 Neigh | 0.24171 | 0.24171 | 0.24171 | 0.0 | 18.43 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 3.58 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1192 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790018 -598.19079 -598.19079 475.95372 -264.9832 384.74501 1308.0994 -598.19079 0 790100 -598.19654 -598.19654 -52.302264 -76.993513 -37.406204 -42.507075 -598.19654 0 790200 -598.19661 -598.19661 -0.83812286 -1.2658915 -1.3664967 0.11801955 -598.19661 0 790300 -598.19661 -598.19661 1.383831 2.9529227 1.455944 -0.25737362 -598.19661 0 790400 -598.19661 -598.19661 -0.38419432 0.32568611 -1.0783278 -0.39994129 -598.19661 0 790500 -598.19661 -598.19661 0.017634288 0.16353777 -0.18600298 0.075368071 -598.19661 0 790600 -598.19661 -598.19661 0.0027058222 -0.0072269405 0.018948112 -0.0036037046 -598.19661 0 790700 -598.19661 -598.19661 0.0029715779 -0.0017526379 0.001841463 0.0088259085 -598.19661 0 790800 -598.19661 -598.19661 1.8885914e-05 -0.00011711967 0.00012766217 4.6115243e-05 -598.19661 0 790893 -598.19661 -598.19661 -1.1257382e-06 -7.0571409e-06 -2.9739572e-06 6.6538835e-06 -598.19661 0 Loop time of 2.03802 on 1 procs for 875 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.190785008 -598.196614497 -598.196614497 Force two-norm initial, final = 2.42182 1.72807e-08 Force max component initial, final = 2.21677 1.19621e-08 Final line search alpha, max atom move = 1 1.19621e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5231 | 1.5231 | 1.5231 | 0.0 | 74.73 Neigh | 0.24603 | 0.24603 | 0.24603 | 0.0 | 12.07 Comm | 0.07087 | 0.07087 | 0.07087 | 0.0 | 3.48 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.1968 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790893 -598.09366 -598.09366 305.16753 -201.50932 244.09477 872.91713 -598.09366 0 790900 -598.09541 -598.09541 76.93462 6.5838913 161.12067 63.099298 -598.09541 0 791000 -598.09628 -598.09628 13.369439 0.90487758 42.110703 -2.9072639 -598.09628 0 791100 -598.09631 -598.09631 -1.6433345 0.71169411 -3.3809462 -2.2607515 -598.09631 0 791200 -598.09631 -598.09631 0.13554002 1.7212873 -0.69795695 -0.61671023 -598.09631 0 791300 -598.09631 -598.09631 0.080652639 -0.057507769 0.09351241 0.20595327 -598.09631 0 791400 -598.09631 -598.09631 0.092282804 0.02356785 0.084225505 0.16905506 -598.09631 0 791500 -598.09631 -598.09631 0.00010462868 7.2354896e-05 1.7599855e-05 0.0002239313 -598.09631 0 791600 -598.09631 -598.09631 -1.9420794e-06 -4.2778038e-06 1.8375225e-05 -1.992366e-05 -598.09631 0 791700 -598.09631 -598.09631 -1.5660794e-07 -6.818104e-07 -2.4001074e-07 4.5199731e-07 -598.09631 0 791726 -598.09631 -598.09631 -2.7638725e-09 1.0408805e-08 -1.5097299e-08 -3.6031241e-09 -598.09631 0 Loop time of 1.62358 on 1 procs for 833 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.093661665 -598.096306747 -598.096306747 Force two-norm initial, final = 1.61905 6.27672e-11 Force max component initial, final = 1.47956 2.55921e-11 Final line search alpha, max atom move = 1 2.55921e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 75.52 Neigh | 0.1578 | 0.1578 | 0.1578 | 0.0 | 9.72 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 3.31 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1846 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791726 -598.04699 -598.04699 149.40105 -93.846786 116.11691 425.93303 -598.04699 0 791800 -598.04762 -598.04762 -7.5564678 -4.5597884 -13.42148 -4.6881349 -598.04762 0 791900 -598.04763 -598.04763 -0.37638951 -0.36779134 -0.63408813 -0.12728905 -598.04763 0 792000 -598.04763 -598.04763 0.13582765 0.20407742 0.16627944 0.037126085 -598.04763 0 792069 -598.04763 -598.04763 -0.1044684 -0.0999997 -0.08316613 -0.13023938 -598.04763 0 Loop time of 0.640231 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.046993729 -598.047628734 -598.047628734 Force two-norm initial, final = 0.787093 0.000406267 Force max component initial, final = 0.722029 0.000220776 Final line search alpha, max atom move = 1 0.000220776 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44698 | 0.44698 | 0.44698 | 0.0 | 69.82 Neigh | 0.1108 | 0.1108 | 0.1108 | 0.0 | 17.31 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 3.99 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.06 Other | | 0.05643 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792069 -598.05115 -598.05115 5.0093442 10.479459 15.265732 -10.717159 -598.05115 0 792100 -598.05115 -598.05115 -0.091922386 -0.15836391 0.12798149 -0.24538474 -598.05115 0 792200 -598.05115 -598.05115 0.0027589797 -0.27305267 0.019655362 0.26167425 -598.05115 0 792300 -598.05115 -598.05115 0.0056013924 0.0048804288 0.0025526577 0.0093710908 -598.05115 0 792354 -598.05115 -598.05115 0.0009529476 0.00053989795 -0.0027527502 0.005071695 -598.05115 0 Loop time of 0.698643 on 1 procs for 285 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.051147225 -598.051148592 -598.051148592 Force two-norm initial, final = 0.0374836 1.00087e-05 Force max component initial, final = 0.0258796 8.59794e-06 Final line search alpha, max atom move = 1 8.59794e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57666 | 0.57666 | 0.57666 | 0.0 | 82.54 Neigh | 0.01597 | 0.01597 | 0.01597 | 0.0 | 2.29 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 6.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Other | | 0.05738 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792354 -598.10639 -598.10639 -178.34286 82.909624 -134.95682 -482.98137 -598.10639 0 792400 -598.10715 -598.10715 8.3245467 1.3565408 16.523769 7.0933307 -598.10715 0 792500 -598.10719 -598.10719 2.1910955 -0.98559245 0.1409305 7.4179485 -598.10719 0 792600 -598.10719 -598.10719 0.002359825 0.78042925 -0.1546217 -0.61872807 -598.10719 0 792700 -598.10719 -598.10719 -0.19518131 -0.016105696 -0.22247815 -0.34696009 -598.10719 0 792800 -598.10719 -598.10719 -0.0026490015 -0.0020225849 -0.0041979534 -0.001726466 -598.10719 0 792900 -598.10719 -598.10719 -0.00010630058 0.00031534019 0.00024092535 -0.00087516728 -598.10719 0 793000 -598.10719 -598.10719 0.00012317918 0.0001358802 0.00015715815 7.649918e-05 -598.10719 0 793100 -598.10719 -598.10719 4.5695952e-08 3.4683338e-07 -3.0810837e-07 9.8362842e-08 -598.10719 0 793159 -598.10719 -598.10719 3.0674964e-08 1.9666211e-07 -1.9511114e-07 9.0473921e-08 -598.10719 0 Loop time of 1.33425 on 1 procs for 805 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.106393076 -598.10719174 -598.10719174 Force two-norm initial, final = 0.884869 4.97078e-10 Force max component initial, final = 0.818786 3.33368e-10 Final line search alpha, max atom move = 1 3.33368e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 77.95 Neigh | 0.10582 | 0.10582 | 0.10582 | 0.0 | 7.93 Comm | 0.060898 | 0.060898 | 0.060898 | 0.0 | 4.56 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.1264 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793159 -598.21173 -598.21173 -307.72678 204.64729 -246.90462 -880.923 -598.21173 0 793200 -598.21441 -598.21441 77.967394 158.23482 38.764513 36.902848 -598.21441 0 793300 -598.21457 -598.21457 -3.4948468 -4.4539254 -9.2690859 3.2384708 -598.21457 0 793400 -598.21457 -598.21457 -0.0053849646 0.00049107439 0.047360066 -0.064006034 -598.21457 0 793500 -598.21457 -598.21457 -0.32427148 -0.012395913 -0.48852976 -0.47188876 -598.21457 0 793600 -598.21457 -598.21457 0.00049322188 0.00036844656 0.00048988524 0.00062133383 -598.21457 0 793607 -598.21457 -598.21457 -0.00048411306 -0.00011400734 -0.00082792521 -0.00051040662 -598.21457 0 Loop time of 1.17427 on 1 procs for 448 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.211734728 -598.214572743 -598.214572743 Force two-norm initial, final = 1.63402 1.69352e-06 Force max component initial, final = 1.4933 1.4033e-06 Final line search alpha, max atom move = 1 1.4033e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83962 | 0.83962 | 0.83962 | 0.0 | 71.50 Neigh | 0.17016 | 0.17016 | 0.17016 | 0.0 | 14.49 Comm | 0.057594 | 0.057594 | 0.057594 | 0.0 | 4.90 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.04 Other | | 0.1063 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793607 -598.36406 -598.36406 -451.11218 271.32745 -363.95781 -1260.7062 -598.36406 0 793700 -598.36986 -598.36986 -37.89663 -81.542853 -0.52583179 -31.621204 -598.36986 0 793800 -598.36996 -598.36996 1.6956692 -0.75288675 5.6089394 0.23095508 -598.36996 0 793900 -598.36997 -598.36997 -0.060484864 0.052114974 0.073142851 -0.30671242 -598.36997 0 794000 -598.36997 -598.36997 -0.27793344 -0.89652909 -0.48389477 0.54662353 -598.36997 0 794100 -598.36997 -598.36997 -0.043974795 0.031521413 -0.000799215 -0.16264658 -598.36997 0 794200 -598.36997 -598.36997 -0.040343211 -0.13299468 -0.051552775 0.063517824 -598.36997 0 794300 -598.36997 -598.36997 -0.01832778 0.018868721 -0.025366873 -0.048485187 -598.36997 0 794303 -598.36997 -598.36997 0.0046692582 0.0086900039 -0.006495849 0.01181362 -598.36997 0 Loop time of 2.10304 on 1 procs for 696 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.364060248 -598.369974499 -598.369974499 Force two-norm initial, final = 2.33561 3.19156e-05 Force max component initial, final = 2.13681 2.00238e-05 Final line search alpha, max atom move = 1 2.00238e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6426 | 1.6426 | 1.6426 | 0.0 | 78.10 Neigh | 0.28675 | 0.28675 | 0.28675 | 0.0 | 13.63 Comm | 0.058127 | 0.058127 | 0.058127 | 0.0 | 2.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.04 Other | | 0.1146 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 167 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794303 -598.55735 -598.55735 -570.93172 352.87959 -483.69655 -1581.9782 -598.55735 0 794400 -598.56671 -598.56671 -10.281831 -7.0715605 -5.094879 -18.679054 -598.56671 0 794500 -598.56678 -598.56678 -0.38944079 -0.22329011 -0.44816908 -0.49686318 -598.56678 0 794600 -598.56678 -598.56678 -1.875526 -0.71159539 -3.4740716 -1.4409109 -598.56678 0 794700 -598.56678 -598.56678 0.28875504 0.18366868 0.62108808 0.061508375 -598.56678 0 794800 -598.56678 -598.56678 0.76450905 0.76944625 1.419108 0.10497291 -598.56678 0 794900 -598.56678 -598.56678 0.17857351 0.22593628 -0.079939151 0.38972339 -598.56678 0 795000 -598.56678 -598.56678 0.12536931 0.041514727 0.19931515 0.13527806 -598.56678 0 795100 -598.56678 -598.56678 -0.08570792 -0.26575454 0.044972155 -0.036341374 -598.56678 0 795200 -598.56678 -598.56678 -0.077055763 0.019154825 -0.18448459 -0.065837527 -598.56678 0 795300 -598.56678 -598.56678 -0.021968413 -0.047812032 0.0038411771 -0.021934384 -598.56678 0 795400 -598.56678 -598.56678 -0.014219651 -0.013720845 -0.014918167 -0.014019942 -598.56678 0 795500 -598.56678 -598.56678 0.00010443292 0.00010587451 0.00010210171 0.00010532252 -598.56678 0 795572 -598.56678 -598.56678 -2.0044735e-06 -1.3222599e-06 -1.5628025e-06 -3.1283581e-06 -598.56678 0 Loop time of 2.76066 on 1 procs for 1269 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.557354946 -598.566777196 -598.566777196 Force two-norm initial, final = 2.94675 6.42672e-09 Force max component initial, final = 2.68084 5.30154e-09 Final line search alpha, max atom move = 1 5.30154e-09 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1432 | 2.1432 | 2.1432 | 0.0 | 77.63 Neigh | 0.27989 | 0.27989 | 0.27989 | 0.0 | 10.14 Comm | 0.089241 | 0.089241 | 0.089241 | 0.0 | 3.23 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.05 Other | | 0.2466 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 145 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795572 -598.7802 -598.7802 -638.10522 448.5043 -590.04284 -1772.7771 -598.7802 0 795600 -598.79138 -598.79138 -102.21938 -47.571987 -44.50018 -214.58597 -598.79138 0 795700 -598.79247 -598.79247 -21.253282 -26.801906 92.018111 -128.97605 -598.79247 0 795800 -598.7925 -598.7925 -0.20029549 -0.74837002 -0.54124872 0.68873227 -598.7925 0 795900 -598.7925 -598.7925 0.19144108 -0.57730935 -0.13881952 1.2904521 -598.7925 0 796000 -598.7925 -598.7925 0.22463489 -0.27145461 0.76116077 0.18419849 -598.7925 0 796100 -598.7925 -598.7925 0.0062069647 0.024439772 0.086738169 -0.092557047 -598.7925 0 796106 -598.7925 -598.7925 0.026883318 0.021489379 -0.020465027 0.079625602 -598.7925 0 Loop time of 1.22873 on 1 procs for 534 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.780201704 -598.792496839 -598.792496839 Force two-norm initial, final = 3.34667 0.000157072 Force max component initial, final = 3.00346 0.000134909 Final line search alpha, max atom move = 1 0.000134909 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8237 | 0.8237 | 0.8237 | 0.0 | 67.04 Neigh | 0.22586 | 0.22586 | 0.22586 | 0.0 | 18.38 Comm | 0.063532 | 0.063532 | 0.063532 | 0.0 | 5.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.1149 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796106 -599.01193 -599.01193 -646.1222 552.40573 -686.82724 -1803.9451 -599.01193 0 796200 -599.02478 -599.02478 -77.619337 -68.618484 -68.410832 -95.828694 -599.02478 0 796300 -599.02488 -599.02488 5.2442101 1.6205821 15.193107 -1.0810594 -599.02488 0 796400 -599.02489 -599.02489 -1.0925308 -7.3646871 -4.0402907 8.1273854 -599.02489 0 796500 -599.02489 -599.02489 0.073452643 -0.28506492 -0.12710249 0.63252534 -599.02489 0 796600 -599.02489 -599.02489 0.077400578 -0.095493551 -0.11657857 0.44427386 -599.02489 0 796646 -599.02489 -599.02489 -0.14220551 -0.019014366 -0.068837482 -0.33876468 -599.02489 0 Loop time of 1.16432 on 1 procs for 540 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.011927487 -599.024887988 -599.024887988 Force two-norm initial, final = 3.49262 0.000622832 Force max component initial, final = 3.05546 0.000573823 Final line search alpha, max atom move = 1 0.000573823 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80307 | 0.80307 | 0.80307 | 0.0 | 68.97 Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 15.78 Comm | 0.0409 | 0.0409 | 0.0409 | 0.0 | 3.51 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.1359 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796646 -599.21782 -599.21782 -561.30182 650.79904 -760.12795 -1574.5766 -599.21782 0 796700 -599.22741 -599.22741 65.919813 -74.489813 123.8191 148.43015 -599.22741 0 796800 -599.22779 -599.22779 3.6275946 11.462041 60.413813 -60.99307 -599.22779 0 796900 -599.2278 -599.2278 2.2366759 -1.7231663 3.8525613 4.5806327 -599.2278 0 797000 -599.2278 -599.2278 -0.69695677 -0.82974954 -0.30616258 -0.9549582 -599.2278 0 797100 -599.2278 -599.2278 -0.89800526 -2.0537788 -0.37164404 -0.26859295 -599.2278 0 797200 -599.2278 -599.2278 0.0087641826 0.047512374 0.017110915 -0.038330741 -599.2278 0 797300 -599.2278 -599.2278 0.0085028072 -0.0010315483 0.020156862 0.0063831076 -599.2278 0 797400 -599.2278 -599.2278 -0.0011855812 0.004003233 0.0023244785 -0.0098844552 -599.2278 0 797500 -599.2278 -599.2278 -7.352873e-06 -1.0833551e-05 -5.2675479e-06 -5.9575207e-06 -599.2278 0 797600 -599.2278 -599.2278 2.0050727e-08 3.4453064e-07 -2.8428694e-07 -9.1512893e-11 -599.2278 0 797622 -599.2278 -599.2278 1.1003003e-09 -2.3231581e-08 2.2713803e-08 3.8186796e-09 -599.2278 0 Loop time of 2.72986 on 1 procs for 976 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.217824606 -599.227804988 -599.227804988 Force two-norm initial, final = 3.23581 9.45023e-11 Force max component initial, final = 2.66625 3.93213e-11 Final line search alpha, max atom move = 1 3.93213e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0742 | 2.0742 | 2.0742 | 0.0 | 75.98 Neigh | 0.33458 | 0.33458 | 0.33458 | 0.0 | 12.26 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 5.13 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.04 Other | | 0.1796 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797622 -599.3476 -599.3476 -342.32909 738.48981 -786.89108 -978.58601 -599.3476 0 797700 -599.35153 -599.35153 -6.7235434 -8.0426741 -9.4488077 -2.6791484 -599.35153 0 797800 -599.35163 -599.35163 -6.0006156 -9.4279207 -1.9735316 -6.6003946 -599.35163 0 797900 -599.35163 -599.35163 0.86000507 -1.6608365 2.9299536 1.3108981 -599.35163 0 798000 -599.35163 -599.35163 -1.1835092 -0.95102498 -0.57279915 -2.0267035 -599.35163 0 798100 -599.35163 -599.35163 0.039356561 0.21110169 -0.064602207 -0.028429802 -599.35163 0 798200 -599.35163 -599.35163 0.0071703073 -0.0081290644 -0.007063374 0.03670336 -599.35163 0 798300 -599.35163 -599.35163 -0.0079168121 -0.038689996 0.023068597 -0.0081290372 -599.35163 0 798400 -599.35163 -599.35163 -2.2583037e-05 0.0025551063 -0.0018104752 -0.00081238025 -599.35163 0 798500 -599.35163 -599.35163 9.1671861e-06 1.0671101e-05 8.7923482e-06 8.038109e-06 -599.35163 0 798600 -599.35163 -599.35163 -4.8082685e-09 -4.0008817e-09 -1.2425979e-08 2.0020553e-09 -599.35163 0 798620 -599.35163 -599.35163 -7.5655254e-09 -1.5283384e-08 9.1883365e-10 -8.332026e-09 -599.35163 0 Loop time of 2.60845 on 1 procs for 998 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.347597346 -599.351629409 -599.351629409 Force two-norm initial, final = 2.50494 4.5232e-11 Force max component initial, final = 1.65669 2.58644e-11 Final line search alpha, max atom move = 1 2.58644e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0876 | 2.0876 | 2.0876 | 0.0 | 80.03 Neigh | 0.19356 | 0.19356 | 0.19356 | 0.0 | 7.42 Comm | 0.098665 | 0.098665 | 0.098665 | 0.0 | 3.78 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.2271 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798620 -599.34429 -599.34429 28.267393 797.9932 -750.31819 37.127176 -599.34429 0 798700 -599.34457 -599.34457 -0.29018228 -0.11917315 -0.54786043 -0.20351326 -599.34457 0 798800 -599.34457 -599.34457 -0.044474846 -0.020093001 -0.058704679 -0.054626859 -599.34457 0 798900 -599.34457 -599.34457 -0.027903143 -0.00055076623 -0.047438071 -0.035720592 -599.34457 0 799000 -599.34457 -599.34457 -0.015879364 -0.019187681 -0.015159796 -0.013290614 -599.34457 0 799100 -599.34457 -599.34457 -3.0866871e-06 3.0107395e-06 2.0624203e-05 -3.2895004e-05 -599.34457 0 799200 -599.34457 -599.34457 3.7300612e-07 6.7536135e-07 4.6233031e-07 -1.8673302e-08 -599.34457 0 799229 -599.34457 -599.34457 7.31211e-08 2.6542189e-08 7.3799529e-08 1.1902158e-07 -599.34457 0 Loop time of 1.29573 on 1 procs for 609 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.34429265 -599.344573145 -599.344573145 Force two-norm initial, final = 1.85524 2.7478e-10 Force max component initial, final = 1.35078 2.01472e-10 Final line search alpha, max atom move = 1 2.01472e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 83.99 Neigh | 0.0098648 | 0.0098648 | 0.0098648 | 0.0 | 0.76 Comm | 0.037748 | 0.037748 | 0.037748 | 0.0 | 2.91 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1589 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799229 -599.16936 -599.16936 523.58141 796.55018 -636.70805 1410.9021 -599.16936 0 799300 -599.17635 -599.17635 -60.302879 3.4677376 -163.04871 -21.327664 -599.17635 0 799400 -599.17653 -599.17653 -3.9346464 -8.8388754 3.7391715 -6.7042354 -599.17653 0 799500 -599.17653 -599.17653 1.1876447 1.5832567 0.4488571 1.5308204 -599.17653 0 799600 -599.17653 -599.17653 0.21646028 0.21208598 0.2125203 0.22477457 -599.17653 0 799700 -599.17653 -599.17653 0.010485601 -0.04793033 -0.0049182009 0.084305335 -599.17653 0 799733 -599.17653 -599.17653 0.0024630808 0.070309043 -0.039055482 -0.023864318 -599.17653 0 Loop time of 1.31637 on 1 procs for 504 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.169360514 -599.176532053 -599.176532053 Force two-norm initial, final = 3.01191 0.000155576 Force max component initial, final = 2.38829 0.000119022 Final line search alpha, max atom move = 1 0.000119022 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79319 | 0.79319 | 0.79319 | 0.0 | 60.26 Neigh | 0.34468 | 0.34468 | 0.34468 | 0.0 | 26.18 Comm | 0.040859 | 0.040859 | 0.040859 | 0.0 | 3.10 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.05 Other | | 0.1369 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799733 -598.83266 -598.83266 998.60673 698.53538 -478.77577 2776.0606 -598.83266 0 799800 -598.85793 -598.85793 92.872817 -57.13264 153.21563 182.53547 -598.85793 0 799900 -598.85877 -598.85877 0.58749321 -0.80942754 5.6450244 -3.0731172 -598.85877 0 800000 -598.85879 -598.85879 -9.3397669 -16.663359 -5.0857576 -6.2701843 -598.85879 0 800100 -598.8588 -598.8588 2.4087223 0.21191134 3.4422408 3.5720146 -598.8588 0 800200 -598.8588 -598.8588 0.19337785 -0.0307755 0.039666105 0.57124296 -598.8588 0 800263 -598.8588 -598.8588 -0.030417768 -0.058007005 0.0030652959 -0.036311594 -598.8588 0 Loop time of 2.24995 on 1 procs for 530 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.83266131 -598.85879882 -598.85879882 Force two-norm initial, final = 5.06831 0.000136904 Force max component initial, final = 4.70003 9.82413e-05 Final line search alpha, max atom move = 1 9.82413e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 66.76 Neigh | 0.51141 | 0.51141 | 0.51141 | 0.0 | 22.73 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 4.66 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.03 Other | | 0.1309 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800263 -598.39003 -598.39003 1367.6809 533.76661 -310.00989 3879.2861 -598.39003 0 800300 -598.43484 -598.43484 -6.6346166 3.7916052 7.344597 -31.040052 -598.43484 0 800400 -598.43816 -598.43816 -126.69981 -138.64557 -155.83364 -85.620232 -598.43816 0 800500 -598.43822 -598.43822 16.478316 25.569251 8.7875322 15.078164 -598.43822 0 800600 -598.43823 -598.43823 -2.9011198 -7.0128327 -2.6682092 0.97768237 -598.43823 0 800700 -598.43823 -598.43823 0.37209189 -0.058191642 1.1947963 -0.020329003 -598.43823 0 800800 -598.43823 -598.43823 0.078502947 0.0025638706 0.02371345 0.20923152 -598.43823 0 800900 -598.43823 -598.43823 0.0048706545 -0.0079240344 -0.0091095681 0.031645566 -598.43823 0 801000 -598.43823 -598.43823 -0.0092636206 -0.010082527 -0.020179064 0.002470729 -598.43823 0 801100 -598.43823 -598.43823 -4.6573537e-08 1.0247213e-07 4.0818468e-09 -2.4627459e-07 -598.43823 0 801146 -598.43823 -598.43823 4.3306196e-09 -1.1089585e-08 1.7699022e-08 6.3824217e-09 -598.43823 0 Loop time of 2.39084 on 1 procs for 883 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.390027997 -598.438227057 -598.438227057 Force two-norm initial, final = 6.8706 1.04763e-10 Force max component initial, final = 6.57014 2.99918e-11 Final line search alpha, max atom move = 1 2.99918e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 72.38 Neigh | 0.30258 | 0.30258 | 0.30258 | 0.0 | 12.66 Comm | 0.095823 | 0.095823 | 0.095823 | 0.0 | 4.01 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.05 Other | | 0.2605 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801146 -597.90997 -597.90997 1550.3394 326.31291 -175.78653 4500.4919 -597.90997 0 801200 -597.9696 -597.9696 37.144854 49.440159 26.257518 35.736887 -597.9696 0 801300 -597.97168 -597.97168 1.3404602 0.47040465 2.8700486 0.68092745 -597.97168 0 801400 -597.97173 -597.97173 4.4484955 4.1534729 11.423553 -2.2315393 -597.97173 0 801500 -597.97174 -597.97174 -1.6504815 -2.0499862 -0.72528868 -2.1761697 -597.97174 0 801600 -597.97174 -597.97174 -1.9989549 -3.101324 -3.7236294 0.82808858 -597.97174 0 801700 -597.97174 -597.97174 0.04668036 0.39221273 -0.2392122 -0.01295945 -597.97174 0 801800 -597.97174 -597.97174 -0.25556883 -1.1026938 0.17968439 0.15630297 -597.97174 0 801900 -597.97174 -597.97174 0.051376583 0.073208378 0.014661308 0.066260061 -597.97174 0 802000 -597.97174 -597.97174 0.017046935 0.010995231 0.013268288 0.026877287 -597.97174 0 802100 -597.97174 -597.97174 0.0030337717 0.0040584368 0.0052243029 -0.00018142444 -597.97174 0 802200 -597.97174 -597.97174 0.00044267574 -0.00019401475 6.8996356e-05 0.0014530456 -597.97174 0 802300 -597.97174 -597.97174 2.7433678e-09 -2.4947534e-09 8.2337202e-09 2.4911366e-09 -597.97174 0 802307 -597.97174 -597.97174 -1.4773119e-08 -1.718922e-08 -1.2580209e-08 -1.4549927e-08 -597.97174 0 Loop time of 2.96734 on 1 procs for 1161 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.909973541 -597.971744914 -597.971744914 Force two-norm initial, final = 7.89949 6.31432e-11 Force max component initial, final = 7.62598 2.91464e-11 Final line search alpha, max atom move = 1 2.91464e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1995 | 2.1995 | 2.1995 | 0.0 | 74.12 Neigh | 0.34858 | 0.34858 | 0.34858 | 0.0 | 11.75 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 4.54 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.05 Other | | 0.2826 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 250 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802307 -597.44037 -597.44037 1570.6772 125.40932 -79.443983 4666.0662 -597.44037 0 802400 -597.50406 -597.50406 -7.7313461 -22.741237 -62.356623 61.903821 -597.50406 0 802500 -597.50483 -597.50483 -2.4825541 9.0822641 -7.2431613 -9.2867652 -597.50483 0 802600 -597.50484 -597.50484 0.10423817 -2.2259378 5.3957686 -2.8571162 -597.50484 0 802700 -597.50484 -597.50484 -0.1729635 0.92316351 -0.67552869 -0.76652531 -597.50484 0 802800 -597.50484 -597.50484 -0.83023951 -0.65505256 -2.0241468 0.18848083 -597.50484 0 802900 -597.50484 -597.50484 -0.098492603 -0.10932954 -0.10148892 -0.084659354 -597.50484 0 803000 -597.50484 -597.50484 -0.51956227 -0.68946823 -0.63190852 -0.23731005 -597.50484 0 803100 -597.50484 -597.50484 0.26171905 0.09128592 0.47775737 0.21611385 -597.50484 0 803200 -597.50484 -597.50484 0.0011837607 0.067989661 0.045061958 -0.10950034 -597.50484 0 803300 -597.50484 -597.50484 0.0045296479 0.09467876 -0.019563634 -0.061526183 -597.50484 0 803400 -597.50484 -597.50484 -0.00082878269 0.0014672028 -0.0062000918 0.0022465409 -597.50484 0 803500 -597.50484 -597.50484 0.0037430263 0.0052900198 0.0030793299 0.0028597291 -597.50484 0 803600 -597.50484 -597.50484 1.1299975e-05 6.530562e-06 3.1168733e-05 -3.7993699e-06 -597.50484 0 803700 -597.50484 -597.50484 3.6420024e-06 -2.4021174e-06 6.6687276e-06 6.6593971e-06 -597.50484 0 803729 -597.50484 -597.50484 -2.3438078e-07 -2.6847382e-07 -2.0894978e-07 -2.2571873e-07 -597.50484 0 Loop time of 3.31197 on 1 procs for 1422 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.440366071 -597.504842813 -597.504842813 Force two-norm initial, final = 8.16461 1.21327e-09 Force max component initial, final = 7.911 4.55506e-10 Final line search alpha, max atom move = 1 4.55506e-10 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5049 | 2.5049 | 2.5049 | 0.0 | 75.63 Neigh | 0.32479 | 0.32479 | 0.32479 | 0.0 | 9.81 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 3.71 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.05 Other | | 0.3575 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 225 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803729 -597.00804 -597.00804 1487.2865 -10.529389 -24.958992 4497.3478 -597.00804 0 803800 -597.06584 -597.06584 -37.18259 -29.596412 -42.492122 -39.459237 -597.06584 0 803900 -597.06722 -597.06722 -3.3143196 -1.4945381 -4.4017136 -4.0467072 -597.06722 0 804000 -597.06725 -597.06725 -37.923992 -48.773329 -58.811037 -6.1876111 -597.06725 0 804100 -597.06725 -597.06725 0.043503523 -0.21411482 -0.0083566778 0.35298206 -597.06725 0 804200 -597.06725 -597.06725 -0.35311998 -0.49391396 -0.56505956 -0.00038643438 -597.06725 0 804300 -597.06725 -597.06725 -0.074883827 0.15968591 -0.43948261 0.055145222 -597.06725 0 804400 -597.06725 -597.06725 0.25593276 0.41130857 0.011360344 0.34512935 -597.06725 0 804406 -597.06725 -597.06725 -0.044777183 -0.15175179 0.056324553 -0.03890431 -597.06725 0 Loop time of 1.65168 on 1 procs for 677 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.008043283 -597.067253978 -597.067253978 Force two-norm initial, final = 7.8632 0.000375623 Force max component initial, final = 7.62951 0.00025762 Final line search alpha, max atom move = 1 0.00025762 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 72.30 Neigh | 0.27026 | 0.27026 | 0.27026 | 0.0 | 16.36 Comm | 0.057118 | 0.057118 | 0.057118 | 0.0 | 3.46 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.1291 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 220 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804406 -596.62407 -596.62407 1346.6952 -104.37187 4.0559478 4140.4014 -596.62407 0 804500 -596.67281 -596.67281 19.330026 25.011569 13.266334 19.712175 -596.67281 0 804600 -596.67364 -596.67364 -8.4289838 -13.783067 3.5455297 -15.049414 -596.67364 0 804700 -596.67367 -596.67367 -5.1521727 -17.307439 -2.0650916 3.9160126 -596.67367 0 804800 -596.67368 -596.67368 -0.90056415 -1.6677898 1.5021448 -2.5360475 -596.67368 0 804900 -596.67368 -596.67368 -0.057724169 0.062105287 -0.063997314 -0.17128048 -596.67368 0 805000 -596.67368 -596.67368 -0.021674464 -0.028132541 -0.058434144 0.021543292 -596.67368 0 805100 -596.67368 -596.67368 0.0042530846 -0.0043446888 0.013343154 0.0037607884 -596.67368 0 805153 -596.67368 -596.67368 -8.912168e-06 0.00031848527 -0.00034153704 -3.6847341e-06 -596.67368 0 Loop time of 2.5706 on 1 procs for 747 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.624065716 -596.673675212 -596.673675212 Force two-norm initial, final = 7.23805 8.03575e-07 Force max component initial, final = 7.02813 5.80033e-07 Final line search alpha, max atom move = 1 5.80033e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8388 | 1.8388 | 1.8388 | 0.0 | 71.53 Neigh | 0.42462 | 0.42462 | 0.42462 | 0.0 | 16.52 Comm | 0.086632 | 0.086632 | 0.086632 | 0.0 | 3.37 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.013129 | 0.013129 | 0.013129 | 0.0 | 0.51 Other | | 0.2073 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 228 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805153 -596.61262 -596.61262 191.53333 47.743927 -61.599752 588.45583 -596.61262 0 805200 -596.61368 -596.61368 -13.053178 -47.578075 34.092656 -25.674114 -596.61368 0 805300 -596.61374 -596.61374 0.63489548 0.62637855 1.1497258 0.12858208 -596.61374 0 805400 -596.61374 -596.61374 0.076776806 1.9807751 -2.1569963 0.40655162 -596.61374 0 805500 -596.61374 -596.61374 0.017365822 0.31762879 -0.17228521 -0.093246111 -596.61374 0 805600 -596.61374 -596.61374 0.00061212986 -0.00068322528 0.00064624731 0.0018733676 -596.61374 0 805700 -596.61374 -596.61374 3.4674582e-05 0.00064840379 0.00012073129 -0.00066511133 -596.61374 0 805800 -596.61374 -596.61374 7.3679727e-07 9.4101624e-07 8.3313607e-07 4.3623951e-07 -596.61374 0 805822 -596.61374 -596.61374 9.8260427e-06 5.9181944e-06 1.2720068e-05 1.0839866e-05 -596.61374 0 Loop time of 1.84898 on 1 procs for 669 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.612617106 -596.613739935 -596.613739935 Force two-norm initial, final = 1.0367 3.01711e-08 Force max component initial, final = 0.999435 2.16059e-08 Final line search alpha, max atom move = 1 2.16059e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3614 | 1.3614 | 1.3614 | 0.0 | 73.63 Neigh | 0.24486 | 0.24486 | 0.24486 | 0.0 | 13.24 Comm | 0.069503 | 0.069503 | 0.069503 | 0.0 | 3.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.04 Other | | 0.1722 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805822 -596.23199 -596.23199 1193.025 -129.97008 8.8138049 3700.2312 -596.23199 0 805900 -596.27058 -596.27058 183.61983 258.16183 208.12192 84.575733 -596.27058 0 806000 -596.27132 -596.27132 2.6601811 33.63309 2.9375533 -28.5901 -596.27132 0 806100 -596.27134 -596.27134 -3.8938226 5.3146215 -8.7108959 -8.2851935 -596.27134 0 806200 -596.27134 -596.27134 -2.0498294 -4.8498444 0.41097245 -1.7106162 -596.27134 0 806300 -596.27134 -596.27134 0.014471576 0.087833065 -0.0092985559 -0.035119781 -596.27134 0 806400 -596.27134 -596.27134 -0.019109799 -0.014006603 -0.040969419 -0.002353375 -596.27134 0 806500 -596.27134 -596.27134 -3.7100279e-05 0.00011001116 -0.00016487451 -5.6437479e-05 -596.27134 0 806507 -596.27134 -596.27134 0.001187856 0.00063852597 0.0044960062 -0.0015709642 -596.27134 0 Loop time of 2.17747 on 1 procs for 685 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.231994701 -596.271342027 -596.271342027 Force two-norm initial, final = 6.46726 8.19346e-06 Force max component initial, final = 6.28504 7.64021e-06 Final line search alpha, max atom move = 1 7.64021e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 64.42 Neigh | 0.4307 | 0.4307 | 0.4307 | 0.0 | 19.78 Comm | 0.085664 | 0.085664 | 0.085664 | 0.0 | 3.93 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.2575 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 258 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806507 -595.95233 -595.95233 1000.2757 -175.74078 19.519198 3157.0486 -595.95233 0 806600 -595.98095 -595.98095 1.6692371 46.499496 -33.369809 -8.1219756 -595.98095 0 806700 -595.98132 -595.98132 0.85427828 0.85355348 1.4812087 0.22807262 -595.98132 0 806800 -595.98133 -595.98133 0.31297205 -0.055849825 0.56564327 0.42912269 -595.98133 0 806900 -595.98133 -595.98133 -0.56339066 -0.8596453 -0.28601243 -0.54451424 -595.98133 0 807000 -595.98133 -595.98133 0.55548237 1.4371647 -0.44431467 0.67359704 -595.98133 0 807100 -595.98133 -595.98133 0.012115747 0.015902627 -0.01503491 0.035479524 -595.98133 0 807200 -595.98133 -595.98133 0.030725831 0.097544154 -0.025755804 0.020389141 -595.98133 0 807300 -595.98133 -595.98133 -0.001714367 -0.001362257 -0.0018510569 -0.0019297872 -595.98133 0 807400 -595.98133 -595.98133 -7.5182903e-08 -9.44863e-08 -4.3445943e-08 -8.7616465e-08 -595.98133 0 807500 -595.98133 -595.98133 -4.9386874e-08 -8.8799224e-08 -4.6702938e-09 -5.4691103e-08 -595.98133 0 807518 -595.98133 -595.98133 -1.7650502e-08 -3.1575909e-08 -1.3120697e-08 -8.2549001e-09 -595.98133 0 Loop time of 2.15652 on 1 procs for 1011 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.952329466 -595.981330981 -595.981330981 Force two-norm initial, final = 5.52294 6.4733e-11 Force max component initial, final = 5.36517 5.36878e-11 Final line search alpha, max atom move = 1 5.36878e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6659 | 1.6659 | 1.6659 | 0.0 | 77.25 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 8.47 Comm | 0.085313 | 0.085313 | 0.085313 | 0.0 | 3.96 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.2213 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807518 -595.72166 -595.72166 812.32656 -190.40505 9.4892232 2617.8955 -595.72166 0 807600 -595.74146 -595.74146 15.319386 18.220039 16.236713 11.501406 -595.74146 0 807700 -595.74188 -595.74188 -0.24751859 -2.305987 -0.098553247 1.6619845 -595.74188 0 807800 -595.74188 -595.74188 1.7645833 -1.5013689 4.1977523 2.5973664 -595.74188 0 807900 -595.74189 -595.74189 0.10426827 0.075852195 0.035064761 0.20188785 -595.74189 0 808000 -595.74189 -595.74189 -0.00090977591 -0.0033431855 -0.0030620387 0.0036758965 -595.74189 0 808100 -595.74189 -595.74189 -0.0015568705 -0.0065696172 0.0016693994 0.00022960639 -595.74189 0 808200 -595.74189 -595.74189 -0.00011045743 0.00012126262 -0.00048671808 3.408316e-05 -595.74189 0 808300 -595.74189 -595.74189 2.2247147e-08 5.5201251e-08 -9.0114896e-09 2.0551679e-08 -595.74189 0 808323 -595.74189 -595.74189 3.0640722e-09 5.4236759e-09 -5.0316116e-09 8.8001523e-09 -595.74189 0 Loop time of 1.84919 on 1 procs for 805 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.721661671 -595.741885841 -595.741885841 Force two-norm initial, final = 4.58431 2.66406e-11 Force max component initial, final = 4.45092 1.49619e-11 Final line search alpha, max atom move = 1 1.49619e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 75.34 Neigh | 0.21743 | 0.21743 | 0.21743 | 0.0 | 11.76 Comm | 0.077593 | 0.077593 | 0.077593 | 0.0 | 4.20 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.05 Other | | 0.1598 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808323 -595.53755 -595.53755 646.50446 -169.61729 11.706547 2097.4241 -595.53755 0 808400 -595.5505 -595.5505 -16.01936 6.0058137 8.5889342 -62.652829 -595.5505 0 808500 -595.55069 -595.55069 0.30800244 0.96369167 -0.75399275 0.7143084 -595.55069 0 808600 -595.55069 -595.55069 -0.82166104 -0.5039161 -1.9325037 -0.028563316 -595.55069 0 808700 -595.55069 -595.55069 0.44714516 3.3821119 1.2858766 -3.326553 -595.55069 0 808800 -595.55069 -595.55069 -0.067475307 0.45893006 0.30757397 -0.96892996 -595.55069 0 808900 -595.55069 -595.55069 0.032098702 -0.022590361 -0.0039351563 0.12282162 -595.55069 0 809000 -595.55069 -595.55069 0.011109567 0.12284248 -0.025276025 -0.06423775 -595.55069 0 809003 -595.55069 -595.55069 0.014354607 0.11414937 -0.047017958 -0.024067596 -595.55069 0 Loop time of 1.51217 on 1 procs for 680 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.537546538 -595.55069461 -595.55069461 Force two-norm initial, final = 3.6748 0.000220546 Force max component initial, final = 3.56737 0.000194215 Final line search alpha, max atom move = 1 0.000194215 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 72.67 Neigh | 0.19234 | 0.19234 | 0.19234 | 0.0 | 12.72 Comm | 0.06478 | 0.06478 | 0.06478 | 0.0 | 4.28 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.05 Other | | 0.1552 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809003 -595.39764 -595.39764 480.8699 -154.46397 13.429335 1583.6443 -595.39764 0 809100 -595.40527 -595.40527 -7.0121451 -8.710602 -6.9963036 -5.3295298 -595.40527 0 809200 -595.4053 -595.4053 1.0911045 0.93176295 1.3928856 0.94866504 -595.4053 0 809300 -595.4053 -595.4053 0.42344837 -0.54118063 1.0376465 0.77387929 -595.4053 0 809400 -595.4053 -595.4053 0.082628628 0.42650605 -0.089613792 -0.089006372 -595.4053 0 809500 -595.4053 -595.4053 0.043451015 0.068982171 0.030608798 0.030762077 -595.4053 0 809571 -595.4053 -595.4053 0.0014333009 0.0004865414 0.0022511895 0.0015621719 -595.4053 0 Loop time of 1.40556 on 1 procs for 568 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.397639631 -595.405303396 -595.405303396 Force two-norm initial, final = 2.77924 5.04045e-06 Force max component initial, final = 2.69436 3.83091e-06 Final line search alpha, max atom move = 1 3.83091e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1118 | 1.1118 | 1.1118 | 0.0 | 79.10 Neigh | 0.144 | 0.144 | 0.144 | 0.0 | 10.24 Comm | 0.040913 | 0.040913 | 0.040913 | 0.0 | 2.91 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.1081 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809571 -595.29985 -595.29985 337.87884 -103.19831 5.7045159 1111.1303 -595.29985 0 809600 -595.30328 -595.30328 -21.064088 -27.242894 -12.623345 -23.326026 -595.30328 0 809700 -595.30364 -595.30364 -2.6285159 -9.3278667 -9.6654279 11.107747 -595.30364 0 809800 -595.30365 -595.30365 -0.74617833 1.3132904 -1.2671095 -2.2847158 -595.30365 0 809900 -595.30365 -595.30365 -0.43490976 -0.44031722 -0.62296879 -0.24144328 -595.30365 0 810000 -595.30365 -595.30365 0.21350363 0.44610892 0.040347574 0.15405441 -595.30365 0 810100 -595.30365 -595.30365 0.0095931105 0.17218426 -0.077241511 -0.066163421 -595.30365 0 810200 -595.30365 -595.30365 0.051695706 0.044109854 0.11925892 -0.0082816556 -595.30365 0 810300 -595.30365 -595.30365 0.038427618 0.012952653 0.061918211 0.04041199 -595.30365 0 810400 -595.30365 -595.30365 0.00039024842 -0.00017126751 0.0012110072 0.00013100562 -595.30365 0 810500 -595.30365 -595.30365 1.0263732e-06 -9.0606768e-05 -0.00012551111 0.000219197 -595.30365 0 810600 -595.30365 -595.30365 -2.231827e-07 1.1017519e-05 -1.1166251e-05 -5.2081667e-07 -595.30365 0 810700 -595.30365 -595.30365 1.8776553e-07 2.5008876e-07 3.3443164e-07 -2.1223807e-08 -595.30365 0 810718 -595.30365 -595.30365 2.9526003e-08 1.918497e-08 4.1147429e-08 2.824561e-08 -595.30365 0 Loop time of 2.68924 on 1 procs for 1147 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.299848197 -595.303647897 -595.303647897 Force two-norm initial, final = 1.94843 1.18975e-10 Force max component initial, final = 1.89089 7.00344e-11 Final line search alpha, max atom move = 1 7.00344e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0953 | 2.0953 | 2.0953 | 0.0 | 77.92 Neigh | 0.23638 | 0.23638 | 0.23638 | 0.0 | 8.79 Comm | 0.099394 | 0.099394 | 0.099394 | 0.0 | 3.70 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.05 Other | | 0.2566 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51744 ave 51744 max 51744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51744 Ave neighs/atom = 446.069 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810718 -595.24293 -595.24293 190.38571 -66.94871 2.7532347 635.35259 -595.24293 0 810800 -595.2442 -595.2442 -21.533214 -43.134046 -4.9576406 -16.507957 -595.2442 0 810900 -595.24423 -595.24423 0.63016908 0.49593747 1.7561241 -0.36155427 -595.24423 0 811000 -595.24423 -595.24423 0.83070035 0.42810977 0.40716272 1.6568286 -595.24423 0 811100 -595.24423 -595.24423 0.0023486059 0.00011030063 0.00086937497 0.006066142 -595.24423 0 811200 -595.24423 -595.24423 4.3906656e-05 2.4555441e-05 2.6481726e-05 8.0682802e-05 -595.24423 0 811266 -595.24423 -595.24423 -4.0936705e-06 8.2727894e-08 -1.2630584e-07 -1.2237434e-05 -595.24423 0 Loop time of 1.30276 on 1 procs for 548 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.242933031 -595.244229703 -595.244229703 Force two-norm initial, final = 1.1161 3.09053e-08 Force max component initial, final = 1.08141 2.0829e-08 Final line search alpha, max atom move = 1 2.0829e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93666 | 0.93666 | 0.93666 | 0.0 | 71.90 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 14.81 Comm | 0.047435 | 0.047435 | 0.047435 | 0.0 | 3.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.04 Other | | 0.125 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51742 ave 51742 max 51742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51742 Ave neighs/atom = 446.052 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811266 -595.22616 -595.22616 71.207539 9.3440664 1.0076046 203.27095 -595.22616 0 811300 -595.22627 -595.22627 -2.4254979 2.1706714 -7.3694694 -2.0776957 -595.22627 0 811400 -595.22628 -595.22628 -0.13165104 -1.6310933 0.75297742 0.48316275 -595.22628 0 811500 -595.22628 -595.22628 -0.051645561 0.029793795 -0.19682508 0.012094606 -595.22628 0 811600 -595.22628 -595.22628 -0.25432125 -0.37156752 -0.16874865 -0.22264757 -595.22628 0 811700 -595.22628 -595.22628 0.0014124307 0.006605558 -0.0022351362 -0.00013312984 -595.22628 0 811785 -595.22628 -595.22628 -0.00013314036 -4.2662967e-05 -0.00017518895 -0.00018156916 -595.22628 0 Loop time of 1.10731 on 1 procs for 519 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.226156355 -595.226282939 -595.226282939 Force two-norm initial, final = 0.354805 7.29433e-07 Force max component initial, final = 0.346015 3.09075e-07 Final line search alpha, max atom move = 1 3.09075e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87791 | 0.87791 | 0.87791 | 0.0 | 79.28 Neigh | 0.061329 | 0.061329 | 0.061329 | 0.0 | 5.54 Comm | 0.05144 | 0.05144 | 0.05144 | 0.0 | 4.65 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.116 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51735 ave 51735 max 51735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51735 Ave neighs/atom = 445.991 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811785 -595.24914 -595.24914 -66.361926 27.034861 4.4049762 -230.52561 -595.24914 0 811800 -595.24929 -595.24929 17.643806 -26.183716 -20.850505 99.965637 -595.24929 0 811900 -595.24932 -595.24932 3.1609197 5.2832943 -2.4763302 6.675795 -595.24932 0 812000 -595.24932 -595.24932 0.59357749 0.24461178 0.59490589 0.94121479 -595.24932 0 812100 -595.24932 -595.24932 -0.14866185 -0.70602033 0.0029576722 0.25707711 -595.24932 0 812200 -595.24932 -595.24932 -0.0093581719 -0.010399406 -0.013948664 -0.003726446 -595.24932 0 812300 -595.24932 -595.24932 -0.00032903468 -0.00033610637 -0.00015586464 -0.00049513302 -595.24932 0 812400 -595.24932 -595.24932 -1.0777421e-05 -1.4199324e-05 -1.7342949e-05 -7.8998966e-07 -595.24932 0 812496 -595.24932 -595.24932 6.9009646e-08 7.9236641e-07 6.5581955e-07 -1.241157e-06 -595.24932 0 Loop time of 1.99963 on 1 procs for 711 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.249140008 -595.249323563 -595.249323563 Force two-norm initial, final = 0.406179 3.18431e-09 Force max component initial, final = 0.392423 2.11282e-09 Final line search alpha, max atom move = 1 2.11282e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 76.59 Neigh | 0.13853 | 0.13853 | 0.13853 | 0.0 | 6.93 Comm | 0.066389 | 0.066389 | 0.066389 | 0.0 | 3.32 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Other | | 0.2622 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51735 ave 51735 max 51735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51735 Ave neighs/atom = 445.991 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812496 -595.31208 -595.31208 -206.63584 59.239581 -7.9186471 -671.22844 -595.31208 0 812500 -595.3128 -595.3128 209.20069 403.50741 598.9541 -374.85945 -595.3128 0 812600 -595.31355 -595.31355 -3.3383141 -8.2999563 2.0730614 -3.7880474 -595.31355 0 812700 -595.31356 -595.31356 0.45052321 0.35617848 0.51566134 0.47972982 -595.31356 0 812800 -595.31356 -595.31356 0.57821284 -0.35529782 1.8391017 0.25083462 -595.31356 0 812900 -595.31356 -595.31356 0.045430277 0.06137193 0.016861508 0.058057392 -595.31356 0 812948 -595.31356 -595.31356 0.00046009043 0.0032687151 -0.0035658794 0.0016774356 -595.31356 0 Loop time of 1.16585 on 1 procs for 452 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.312082248 -595.313564337 -595.313564337 Force two-norm initial, final = 1.17641 1.40501e-05 Force max component initial, final = 1.14259 6.06936e-06 Final line search alpha, max atom move = 1 6.06936e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85129 | 0.85129 | 0.85129 | 0.0 | 73.02 Neigh | 0.14475 | 0.14475 | 0.14475 | 0.0 | 12.42 Comm | 0.049131 | 0.049131 | 0.049131 | 0.0 | 4.21 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.04 Other | | 0.1201 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812948 -595.41595 -595.41595 -339.75117 84.266383 -12.233594 -1091.2863 -595.41595 0 813000 -595.41972 -595.41972 17.046337 8.1166315 5.8985962 37.123783 -595.41972 0 813100 -595.41995 -595.41995 -10.481527 -8.2295433 3.0984842 -26.313523 -595.41995 0 813200 -595.41996 -595.41996 -0.094528283 -0.42450977 -0.11734843 0.25827336 -595.41996 0 813300 -595.41996 -595.41996 -1.6458207 -2.4096535 -3.0380956 0.51028702 -595.41996 0 813400 -595.41996 -595.41996 -0.45346726 -0.99082784 0.078609304 -0.44818323 -595.41996 0 813500 -595.41996 -595.41996 -0.0050206992 -0.037283833 0.0085325947 0.013689141 -595.41996 0 813534 -595.41996 -595.41996 -0.00081697371 -0.0015555124 -0.00022606039 -0.00066934836 -595.41996 0 Loop time of 1.0027 on 1 procs for 586 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.415953943 -595.419958422 -595.419958422 Force two-norm initial, final = 1.91104 4.05662e-06 Force max component initial, final = 1.85742 2.64704e-06 Final line search alpha, max atom move = 1 2.64704e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72509 | 0.72509 | 0.72509 | 0.0 | 72.31 Neigh | 0.15028 | 0.15028 | 0.15028 | 0.0 | 14.99 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 3.80 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.06 Other | | 0.08849 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813534 -595.5625 -595.5625 -452.87101 135.11249 -6.1369566 -1487.5886 -595.5625 0 813600 -595.56994 -595.56994 66.021369 119.05178 -104.57892 183.59125 -595.56994 0 813700 -595.57018 -595.57018 -3.2808446 -6.9469887 2.7578028 -5.6533479 -595.57018 0 813800 -595.57019 -595.57019 0.24798218 -0.63734342 -2.0395008 3.4207908 -595.57019 0 813900 -595.57019 -595.57019 0.77973337 1.2135542 1.8724878 -0.74684194 -595.57019 0 814000 -595.57019 -595.57019 0.55179065 0.86875476 0.068078049 0.71853914 -595.57019 0 814100 -595.57019 -595.57019 -0.01114834 -0.011061722 -0.0043343111 -0.018048987 -595.57019 0 814200 -595.57019 -595.57019 0.00091864823 0.00072454499 0.0019549216 7.6478121e-05 -595.57019 0 814300 -595.57019 -595.57019 1.4546892e-05 1.6012456e-05 1.3440983e-05 1.4187237e-05 -595.57019 0 814400 -595.57019 -595.57019 7.1039716e-09 7.6159808e-09 8.1912057e-09 5.5047282e-09 -595.57019 0 814436 -595.57019 -595.57019 -5.0825467e-08 3.0570457e-08 -8.9522371e-08 -9.3524489e-08 -595.57019 0 Loop time of 2.22925 on 1 procs for 902 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.56249884 -595.570188648 -595.570188648 Force two-norm initial, final = 2.60905 2.27319e-10 Force max component initial, final = 2.53148 1.59153e-10 Final line search alpha, max atom move = 1 1.59153e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6821 | 1.6821 | 1.6821 | 0.0 | 75.46 Neigh | 0.2143 | 0.2143 | 0.2143 | 0.0 | 9.61 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 5.69 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.04 Other | | 0.2048 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51831 ave 51831 max 51831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51831 Ave neighs/atom = 446.819 Neighbor list builds = 167 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814436 -595.75382 -595.75382 -594.99561 139.49218 -20.115762 -1904.3632 -595.75382 0 814500 -595.76611 -595.76611 -0.054984976 119.94293 -226.79557 106.68769 -595.76611 0 814600 -595.76655 -595.76655 20.666587 37.797878 -6.9086919 31.110575 -595.76655 0 814700 -595.76657 -595.76657 -1.2376631 2.2068933 -3.1300644 -2.789818 -595.76657 0 814800 -595.76658 -595.76658 0.6923797 1.0894719 0.26174661 0.72592062 -595.76658 0 814900 -595.76658 -595.76658 0.17366752 0.61074124 0.38148268 -0.47122136 -595.76658 0 815000 -595.76658 -595.76658 0.16455437 0.070060207 0.15903841 0.2645645 -595.76658 0 815100 -595.76658 -595.76658 -4.4805378e-06 -0.0015289327 0.0029164911 -0.001401 -595.76658 0 815200 -595.76658 -595.76658 -3.0685513e-07 -2.7365929e-06 -1.3241975e-06 3.140225e-06 -595.76658 0 815284 -595.76658 -595.76658 -3.9388796e-07 -3.4193826e-07 -3.4741646e-07 -4.9230917e-07 -595.76658 0 Loop time of 2.15655 on 1 procs for 848 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.753818055 -595.766578086 -595.766578086 Force two-norm initial, final = 3.3348 1.50192e-09 Force max component initial, final = 3.23992 8.37568e-10 Final line search alpha, max atom move = 1 8.37568e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6942 | 1.6942 | 1.6942 | 0.0 | 78.56 Neigh | 0.20615 | 0.20615 | 0.20615 | 0.0 | 9.56 Comm | 0.077635 | 0.077635 | 0.077635 | 0.0 | 3.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.04 Other | | 0.1775 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 216 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815284 -595.9922 -595.9922 -734.71725 143.9777 -31.540839 -2316.5886 -595.9922 0 815300 -596.00854 -596.00854 32.32804 160.79938 -128.22422 64.408962 -596.00854 0 815400 -596.01117 -596.01117 -0.0011149527 2.6730426 12.672587 -15.348975 -596.01117 0 815500 -596.01136 -596.01136 -5.6710143 -10.759628 0.29825015 -6.5516652 -596.01136 0 815600 -596.01136 -596.01136 1.056669 -2.0287676 4.6924149 0.50635964 -596.01136 0 815700 -596.01136 -596.01136 -0.59652353 0.90499161 -2.7384375 0.04387536 -596.01136 0 815743 -596.01136 -596.01136 0.11621289 0.035357894 0.20028269 0.11299807 -596.01136 0 Loop time of 1.60916 on 1 procs for 459 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.992195707 -596.011364283 -596.011364283 Force two-norm initial, final = 4.05325 0.00040352 Force max component initial, final = 3.93998 0.000340516 Final line search alpha, max atom move = 1 0.000340516 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98013 | 0.98013 | 0.98013 | 0.0 | 60.91 Neigh | 0.35616 | 0.35616 | 0.35616 | 0.0 | 22.13 Comm | 0.06522 | 0.06522 | 0.06522 | 0.0 | 4.05 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.03 Other | | 0.207 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815743 -596.2802 -596.2802 -860.24454 138.64374 -17.498618 -2701.8787 -596.2802 0 815800 -596.30606 -596.30606 -129.97431 -237.47882 7.2766166 -159.72072 -596.30606 0 815900 -596.30688 -596.30688 -4.841415 -6.3382312 1.9930978 -10.179112 -596.30688 0 816000 -596.30692 -596.30692 -0.72009009 -1.1844428 -0.68426249 -0.29156494 -596.30692 0 816100 -596.30692 -596.30692 0.18363763 1.7761629 -2.1655899 0.94033984 -596.30692 0 816200 -596.30692 -596.30692 -0.20354815 -0.13628142 -0.16491564 -0.3094474 -596.30692 0 816300 -596.30692 -596.30692 -0.0047610814 -0.0096825532 -0.013730127 0.0091294357 -596.30692 0 816400 -596.30692 -596.30692 -1.6527933e-07 -4.4869973e-05 2.2646704e-06 4.2109465e-05 -596.30692 0 816500 -596.30692 -596.30692 2.1343396e-09 2.4074682e-08 -1.9368238e-08 1.6965748e-09 -596.30692 0 816560 -596.30692 -596.30692 2.0936765e-08 9.4532075e-09 2.5310686e-08 2.80464e-08 -596.30692 0 Loop time of 1.87796 on 1 procs for 817 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.280198121 -596.306919728 -596.306919728 Force two-norm initial, final = 4.72513 6.70708e-11 Force max component initial, final = 4.59347 4.76819e-11 Final line search alpha, max atom move = 1 4.76819e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3195 | 1.3195 | 1.3195 | 0.0 | 70.26 Neigh | 0.32401 | 0.32401 | 0.32401 | 0.0 | 17.25 Comm | 0.065144 | 0.065144 | 0.065144 | 0.0 | 3.47 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1682 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816560 -596.61947 -596.61947 -980.47297 124.1938 -0.707836 -3064.9049 -596.61947 0 816600 -596.65203 -596.65203 19.551441 26.293965 33.83067 -1.4703129 -596.65203 0 816700 -596.65467 -596.65467 -94.374995 -115.53065 -54.456013 -113.13832 -596.65467 0 816800 -596.65472 -596.65472 -0.88080763 -4.1476812 -1.3084023 2.8136606 -596.65472 0 816900 -596.65473 -596.65473 -1.5495153 -0.2957726 -3.5819075 -0.77086583 -596.65473 0 817000 -596.65473 -596.65473 -0.47792971 -0.8386622 -0.28785452 -0.3072724 -596.65473 0 817100 -596.65473 -596.65473 0.27873396 0.24556773 0.3447912 0.24584294 -596.65473 0 817200 -596.65473 -596.65473 -0.0074871748 -0.0071601499 0.0082408121 -0.023542187 -596.65473 0 817300 -596.65473 -596.65473 -0.017135201 -0.048934521 0.010762615 -0.013233698 -596.65473 0 817400 -596.65473 -596.65473 -0.0089277127 -0.012442823 -0.0058653958 -0.0084749189 -596.65473 0 817500 -596.65473 -596.65473 -0.0312386 0.0046037072 -0.040821485 -0.057498021 -596.65473 0 817600 -596.65473 -596.65473 -0.00065841183 -0.0019587219 -0.00054422974 0.00052771617 -596.65473 0 817700 -596.65473 -596.65473 4.6316379e-07 -7.2197128e-06 -9.0455308e-06 1.7654735e-05 -596.65473 0 817800 -596.65473 -596.65473 1.2601268e-06 1.6380585e-06 1.8718745e-06 2.7044734e-07 -596.65473 0 817832 -596.65473 -596.65473 3.395621e-08 2.5704577e-08 9.1462572e-09 6.7017795e-08 -596.65473 0 Loop time of 2.57767 on 1 procs for 1272 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.61947347 -596.654729073 -596.654729073 Force two-norm initial, final = 5.35845 1.30049e-10 Force max component initial, final = 5.20828 1.13887e-10 Final line search alpha, max atom move = 1 1.13887e-10 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 77.42 Neigh | 0.22621 | 0.22621 | 0.22621 | 0.0 | 8.78 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 4.16 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.06 Other | | 0.2468 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817832 -597.01023 -597.01023 -1121.4737 52.216242 -0.98722579 -3415.65 -597.01023 0 817900 -597.05332 -597.05332 325.15528 348.88264 277.42741 349.15579 -597.05332 0 818000 -597.05471 -597.05471 -1.8948435 1.4614237 -13.621429 6.4754742 -597.05471 0 818100 -597.05473 -597.05473 -1.7612851 -0.82873219 -4.3142667 -0.1408565 -597.05473 0 818200 -597.05473 -597.05473 -0.45200882 -0.49898555 -0.2397683 -0.61727262 -597.05473 0 818300 -597.05473 -597.05473 -0.49769295 -0.43274918 -0.5676329 -0.49269678 -597.05473 0 818400 -597.05473 -597.05473 -0.045191331 0.18836619 -0.063934795 -0.26000539 -597.05473 0 818441 -597.05473 -597.05473 0.085845306 0.046583928 0.096236825 0.11471516 -597.05473 0 Loop time of 1.38592 on 1 procs for 609 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.010229539 -597.054734522 -597.054734522 Force two-norm initial, final = 5.96686 0.000278191 Force max component initial, final = 5.80131 0.000194843 Final line search alpha, max atom move = 1 0.000194843 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92741 | 0.92741 | 0.92741 | 0.0 | 66.92 Neigh | 0.30403 | 0.30403 | 0.30403 | 0.0 | 21.94 Comm | 0.056494 | 0.056494 | 0.056494 | 0.0 | 4.08 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.09716 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 226 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818441 -597.44818 -597.44818 -1203.6973 -15.333533 44.952597 -3640.711 -597.44818 0 818500 -597.49892 -597.49892 -39.205552 -92.336991 -41.890829 16.611165 -597.49892 0 818600 -597.50058 -597.50058 12.762598 13.227762 0.54247407 24.517557 -597.50058 0 818700 -597.50061 -597.50061 -0.23544601 2.1922049 1.6145218 -4.5130647 -597.50061 0 818800 -597.50062 -597.50062 -5.2584261 -2.8945224 -5.8487875 -7.0319685 -597.50062 0 818900 -597.50062 -597.50062 -0.73773978 -0.6906759 -0.82204373 -0.70049972 -597.50062 0 819000 -597.50062 -597.50062 0.017435868 0.1265226 0.2796382 -0.35385319 -597.50062 0 819055 -597.50062 -597.50062 -0.015505769 -0.0057616365 -0.023793089 -0.01696258 -597.50062 0 Loop time of 1.76059 on 1 procs for 614 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.448177113 -597.500618889 -597.500618889 Force two-norm initial, final = 6.36436 5.47883e-05 Force max component initial, final = 6.18001 4.03663e-05 Final line search alpha, max atom move = 1 4.03663e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 69.49 Neigh | 0.32152 | 0.32152 | 0.32152 | 0.0 | 18.26 Comm | 0.062213 | 0.062213 | 0.062213 | 0.0 | 3.53 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.1525 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 242 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819055 -597.92078 -597.92078 -1297.229 -140.22347 66.796756 -3818.2602 -597.92078 0 819100 -597.97533 -597.97533 -232.75313 -489.86698 -74.183653 -134.20876 -597.97533 0 819200 -597.97857 -597.97857 0.23761198 -32.195456 19.633308 13.274984 -597.97857 0 819300 -597.97864 -597.97864 -12.133925 -9.010993 -13.450595 -13.940187 -597.97864 0 819400 -597.97865 -597.97865 -2.4341165 -5.0100728 0.044396779 -2.3366736 -597.97865 0 819500 -597.97865 -597.97865 0.052130475 0.054254861 0.074104194 0.028032369 -597.97865 0 819600 -597.97865 -597.97865 -0.038245857 -0.026996827 -0.0028253297 -0.084915413 -597.97865 0 819700 -597.97865 -597.97865 0.010078871 -0.0022915071 0.0035113234 0.029016798 -597.97865 0 819800 -597.97865 -597.97865 -0.047836692 -0.11198713 0.14101342 -0.17253637 -597.97865 0 819900 -597.97865 -597.97865 0.0063482376 0.0066968185 0.0071796156 0.0051682788 -597.97865 0 820000 -597.97865 -597.97865 7.9102983e-06 8.1651632e-06 8.1786824e-06 7.3870492e-06 -597.97865 0 820038 -597.97865 -597.97865 2.8945436e-07 7.019808e-07 4.4218034e-07 -2.7579807e-07 -597.97865 0 Loop time of 2.07031 on 1 procs for 983 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.9207846 -597.97864797 -597.97864797 Force two-norm initial, final = 6.67713 1.43242e-08 Force max component initial, final = 6.47748 2.38115e-09 Final line search alpha, max atom move = 1 2.38115e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 68.96 Neigh | 0.32762 | 0.32762 | 0.32762 | 0.0 | 15.82 Comm | 0.13135 | 0.13135 | 0.13135 | 0.0 | 6.34 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.05 Other | | 0.1824 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 264 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820038 -598.40434 -598.40434 -1277.1626 -282.782 161.25962 -3709.9655 -598.40434 0 820100 -598.45876 -598.45876 -76.879343 -514.29103 80.619621 203.03338 -598.45876 0 820200 -598.4606 -598.4606 6.9347016 7.494274 3.4375031 9.8723277 -598.4606 0 820300 -598.4607 -598.4607 0.86655718 -2.2398302 6.5704458 -1.730944 -598.4607 0 820400 -598.46071 -598.46071 -0.43325933 -0.42852227 -0.41947581 -0.45177991 -598.46071 0 820500 -598.46071 -598.46071 -0.82773065 -0.64255727 -0.70758064 -1.1330541 -598.46071 0 820600 -598.46071 -598.46071 0.1963589 0.5329022 -0.080491476 0.13666597 -598.46071 0 820669 -598.46071 -598.46071 0.13198597 0.10558081 0.077805725 0.21257137 -598.46071 0 Loop time of 1.56825 on 1 procs for 631 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.404342502 -598.46071283 -598.46071283 Force two-norm initial, final = 6.51214 0.000436339 Force max component initial, final = 6.28987 0.000360428 Final line search alpha, max atom move = 1 0.000360428 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 68.66 Neigh | 0.27474 | 0.27474 | 0.27474 | 0.0 | 17.52 Comm | 0.048077 | 0.048077 | 0.048077 | 0.0 | 3.07 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.04 Other | | 0.1678 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 228 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820669 -598.85622 -598.85622 -1193.1328 -473.85867 273.14272 -3378.6825 -598.85622 0 820700 -598.89851 -598.89851 218.52844 587.01485 -105.62397 174.19444 -598.89851 0 820800 -598.90254 -598.90254 19.216236 27.000481 -22.012952 52.661179 -598.90254 0 820900 -598.90263 -598.90263 -2.4268871 -14.371952 -3.1071449 10.198436 -598.90263 0 821000 -598.90264 -598.90264 -1.3578345 -5.7452673 -0.58884214 2.2606058 -598.90264 0 821100 -598.90264 -598.90264 0.25635441 0.32187869 -0.069885281 0.51706983 -598.90264 0 821200 -598.90264 -598.90264 0.0049408554 -0.026434322 -0.0029776574 0.044234545 -598.90264 0 821300 -598.90264 -598.90264 -0.00095172408 -0.00060282189 -0.00289337 0.0006410197 -598.90264 0 821400 -598.90264 -598.90264 -1.9156443e-06 6.4064997e-06 8.3884239e-06 -2.0541857e-05 -598.90264 0 821461 -598.90264 -598.90264 2.1511606e-07 9.5212974e-08 3.1509847e-07 2.3503674e-07 -598.90264 0 Loop time of 1.70639 on 1 procs for 792 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.856221486 -598.902640632 -598.902640632 Force two-norm initial, final = 5.98046 6.90308e-10 Force max component initial, final = 5.72487 5.33608e-10 Final line search alpha, max atom move = 1 5.33608e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 69.16 Neigh | 0.33839 | 0.33839 | 0.33839 | 0.0 | 19.83 Comm | 0.054874 | 0.054874 | 0.054874 | 0.0 | 3.22 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.132 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821461 -599.21975 -599.21975 -935.92302 -653.5901 445.28378 -2599.4627 -599.21975 0 821500 -599.24564 -599.24564 -112.25502 -98.135141 -74.967024 -163.66288 -599.24564 0 821600 -599.2474 -599.2474 -49.345384 -76.921116 -44.077797 -27.037239 -599.2474 0 821700 -599.24772 -599.24772 -4.83324 -0.83276318 -10.587098 -3.0798591 -599.24772 0 821800 -599.24772 -599.24772 -2.4737525 -1.0381126 -1.366482 -5.016663 -599.24772 0 821900 -599.24772 -599.24772 1.6395394 3.2239117 0.58526005 1.1094465 -599.24772 0 822000 -599.24772 -599.24772 -0.10868 -0.37674758 -0.14243848 0.19314606 -599.24772 0 822100 -599.24772 -599.24772 0.0062702715 -0.010900998 0.0052925951 0.024419218 -599.24772 0 822144 -599.24772 -599.24772 0.0091659844 0.071214019 0.01034161 -0.054057676 -599.24772 0 Loop time of 1.42587 on 1 procs for 683 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.219752262 -599.247720098 -599.247720098 Force two-norm initial, final = 4.74395 0.000166612 Force max component initial, final = 4.4023 0.000120561 Final line search alpha, max atom move = 1 0.000120561 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 75.19 Neigh | 0.20126 | 0.20126 | 0.20126 | 0.0 | 14.11 Comm | 0.047224 | 0.047224 | 0.047224 | 0.0 | 3.31 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.1044 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 184 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822144 -599.43735 -599.43735 -596.70246 -854.11054 634.30641 -1570.3033 -599.43735 0 822200 -599.44638 -599.44638 60.933228 67.971251 141.35292 -26.524491 -599.44638 0 822300 -599.44696 -599.44696 -4.7082855 -14.331614 -6.1961302 6.402888 -599.44696 0 822400 -599.44696 -599.44696 -0.38372277 3.1912894 -2.4748507 -1.867607 -599.44696 0 822500 -599.44696 -599.44696 0.1507255 -0.026199476 -0.58043807 1.058814 -599.44696 0 822600 -599.44696 -599.44696 0.33012883 1.5934936 0.72412373 -1.3272308 -599.44696 0 822671 -599.44696 -599.44696 0.0013310625 0.00012941117 -0.0016780744 0.0055418507 -599.44696 0 Loop time of 1.09017 on 1 procs for 527 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.43735012 -599.446962947 -599.446962947 Force two-norm initial, final = 3.28265 1.38317e-05 Force max component initial, final = 2.65836 9.3823e-06 Final line search alpha, max atom move = 1 9.3823e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7977 | 0.7977 | 0.7977 | 0.0 | 73.17 Neigh | 0.16491 | 0.16491 | 0.16491 | 0.0 | 15.13 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 3.24 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.0915 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822671 -599.48325 -599.48325 -124.79635 -881.10225 799.31047 -292.59727 -599.48325 0 822700 -599.48384 -599.48384 -1.3017434 -0.67716807 -8.2089102 4.980848 -599.48384 0 822800 -599.48387 -599.48387 -10.490312 -11.265304 -12.002846 -8.2027876 -599.48387 0 822900 -599.48387 -599.48387 0.87492186 2.7447858 -0.1954084 0.075388169 -599.48387 0 823000 -599.48387 -599.48387 -0.0023523096 -0.022927765 0.21187266 -0.19600183 -599.48387 0 823100 -599.48387 -599.48387 -0.12306353 0.0050684045 -0.14529885 -0.22896013 -599.48387 0 823200 -599.48387 -599.48387 0.00023010829 0.00056752263 0.00069735339 -0.00057455113 -599.48387 0 823205 -599.48387 -599.48387 -0.0025308202 -0.0028548083 0.003271243 -0.0080088953 -599.48387 0 Loop time of 1.09609 on 1 procs for 534 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.483248224 -599.483872248 -599.483872248 Force two-norm initial, final = 2.0772 1.5614e-05 Force max component initial, final = 1.49128 1.35552e-05 Final line search alpha, max atom move = 1 1.35552e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87986 | 0.87986 | 0.87986 | 0.0 | 80.27 Neigh | 0.10201 | 0.10201 | 0.10201 | 0.0 | 9.31 Comm | 0.039923 | 0.039923 | 0.039923 | 0.0 | 3.64 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.07363 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823205 -599.38148 -599.38148 306.73279 -848.67416 931.63523 837.2373 -599.38148 0 823300 -599.38434 -599.38434 -6.6975599 13.206937 -3.4479356 -29.851681 -599.38434 0 823400 -599.38437 -599.38437 0.030555513 -0.018609498 -0.2288037 0.33907973 -599.38437 0 823500 -599.38437 -599.38437 0.18895295 0.48921315 -0.04679298 0.12443866 -599.38437 0 823600 -599.38437 -599.38437 0.15426675 0.16394011 0.14699511 0.15186503 -599.38437 0 823700 -599.38437 -599.38437 -0.032572215 0.010019672 -0.098217254 -0.0095190627 -599.38437 0 823800 -599.38437 -599.38437 0.0037484379 0.0029276431 0.0051742889 0.0031433818 -599.38437 0 823900 -599.38437 -599.38437 0.0036559906 0.0048797345 0.0066932883 -0.00060505101 -599.38437 0 824000 -599.38437 -599.38437 4.8397411e-07 8.666071e-07 4.2271235e-07 1.6260289e-07 -599.38437 0 824076 -599.38437 -599.38437 3.8820331e-09 -5.5719956e-11 1.324493e-09 1.0377326e-08 -599.38437 0 Loop time of 1.59219 on 1 procs for 871 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.381479452 -599.384373082 -599.384373082 Force two-norm initial, final = 2.58768 2.38503e-11 Force max component initial, final = 1.57673 1.75624e-11 Final line search alpha, max atom move = 1 1.75624e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 78.29 Neigh | 0.13782 | 0.13782 | 0.13782 | 0.0 | 8.66 Comm | 0.063844 | 0.063844 | 0.063844 | 0.0 | 4.01 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1429 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824076 -599.19053 -599.19053 573.57992 -755.78761 917.60501 1558.9224 -599.19053 0 824100 -599.19803 -599.19803 44.782817 92.825676 107.67114 -66.148368 -599.19803 0 824200 -599.19933 -599.19933 -7.5182665 -62.712339 26.860936 13.296603 -599.19933 0 824300 -599.19938 -599.19938 1.9529457 -0.34072729 1.961556 4.2380083 -599.19938 0 824400 -599.19939 -599.19939 3.8578562 4.0498315 2.3295512 5.1941859 -599.19939 0 824500 -599.19939 -599.19939 0.1733694 -0.86206967 -1.110461 2.4926388 -599.19939 0 824600 -599.19939 -599.19939 0.0084986013 0.00057531824 -0.05181917 0.076739655 -599.19939 0 824632 -599.19939 -599.19939 0.0079774574 -0.010545555 0.07969779 -0.045219863 -599.19939 0 Loop time of 1.171 on 1 procs for 556 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.190526209 -599.199386085 -599.199386085 Force two-norm initial, final = 3.39105 0.000183182 Force max component initial, final = 2.63867 0.000134903 Final line search alpha, max atom move = 1 0.000134903 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81622 | 0.81622 | 0.81622 | 0.0 | 69.70 Neigh | 0.20889 | 0.20889 | 0.20889 | 0.0 | 17.84 Comm | 0.047804 | 0.047804 | 0.047804 | 0.0 | 4.08 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.09737 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824632 -598.96735 -598.96735 703.18254 -637.3321 844.85042 1902.0293 -598.96735 0 824700 -598.97948 -598.97948 -14.923537 -17.678921 -5.5487825 -21.542909 -598.97948 0 824800 -598.97976 -598.97976 -0.52916462 0.83996739 1.3773629 -3.8048241 -598.97976 0 824900 -598.97978 -598.97978 0.44919507 0.036967777 0.19290012 1.1177173 -598.97978 0 825000 -598.97978 -598.97978 0.11478688 1.3011939 -0.11408215 -0.84275115 -598.97978 0 825100 -598.97978 -598.97978 0.01934673 0.0099316722 0.015703294 0.032405225 -598.97978 0 825200 -598.97978 -598.97978 -0.00081823918 -0.00066162103 -0.0012728051 -0.00052029137 -598.97978 0 825300 -598.97978 -598.97978 8.3127165e-06 -3.3233057e-06 4.6919845e-05 -1.865839e-05 -598.97978 0 825386 -598.97978 -598.97978 1.4078101e-07 2.1740143e-07 3.7524732e-07 -1.7030573e-07 -598.97978 0 Loop time of 1.93832 on 1 procs for 754 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.96735384 -598.979780919 -598.979780919 Force two-norm initial, final = 3.77871 1.08777e-09 Force max component initial, final = 3.22007 6.35364e-10 Final line search alpha, max atom move = 1 6.35364e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5376 | 1.5376 | 1.5376 | 0.0 | 79.33 Neigh | 0.17795 | 0.17795 | 0.17795 | 0.0 | 9.18 Comm | 0.061817 | 0.061817 | 0.061817 | 0.0 | 3.19 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.04 Other | | 0.1599 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825386 -598.75148 -598.75148 688.04932 -534.97978 720.48207 1878.6457 -598.75148 0 825400 -598.76134 -598.76134 508.95524 617.2274 716.30632 193.33198 -598.76134 0 825500 -598.7634 -598.7634 -0.91791068 1.8087847 -3.2653113 -1.2972055 -598.7634 0 825600 -598.76348 -598.76348 -18.323102 -50.983673 29.715077 -33.700711 -598.76348 0 825700 -598.76349 -598.76349 -0.070267376 -0.27071315 0.021579119 0.0383319 -598.76349 0 825800 -598.76349 -598.76349 -0.031490403 -0.15676955 -0.0039523306 0.066250666 -598.76349 0 825900 -598.76349 -598.76349 -0.00046614362 0.00062713251 -0.0018502534 -0.00017531 -598.76349 0 826000 -598.76349 -598.76349 -2.3462926e-05 -4.6268099e-05 7.9425524e-07 -2.4914933e-05 -598.76349 0 826100 -598.76349 -598.76349 1.7253334e-07 7.4743211e-10 3.6895035e-07 1.4790223e-07 -598.76349 0 826130 -598.76349 -598.76349 5.9680579e-08 8.7615961e-08 1.6947913e-08 7.4477865e-08 -598.76349 0 Loop time of 1.78904 on 1 procs for 744 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.751477157 -598.763489464 -598.763489464 Force two-norm initial, final = 3.62078 2.27354e-10 Force max component initial, final = 3.18127 1.48423e-10 Final line search alpha, max atom move = 1 1.48423e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 71.33 Neigh | 0.2984 | 0.2984 | 0.2984 | 0.0 | 16.68 Comm | 0.082184 | 0.082184 | 0.082184 | 0.0 | 4.59 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.1313 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826130 -598.56504 -598.56504 608.07852 -406.62502 590.15247 1640.7081 -598.56504 0 826200 -598.57393 -598.57393 51.669983 89.575099 62.324119 3.1107317 -598.57393 0 826300 -598.57423 -598.57423 -14.553449 -31.287321 -5.1205166 -7.2525092 -598.57423 0 826400 -598.57425 -598.57425 -1.727862 -1.9503904 0.2438095 -3.4770051 -598.57425 0 826500 -598.57425 -598.57425 -0.65296651 -0.65682907 0.50191151 -1.803982 -598.57425 0 826600 -598.57425 -598.57425 -0.13694652 -0.085040587 -0.13643916 -0.18935982 -598.57425 0 826700 -598.57425 -598.57425 0.020368538 0.043271209 0.032464917 -0.014630513 -598.57425 0 826800 -598.57425 -598.57425 0.00016467212 0.0011493218 -0.00032388297 -0.00033142244 -598.57425 0 826900 -598.57425 -598.57425 8.5245446e-09 7.4503551e-09 2.4016692e-09 1.5721609e-08 -598.57425 0 826986 -598.57425 -598.57425 4.099805e-10 -1.4809362e-08 -3.8243271e-09 1.986363e-08 -598.57425 0 Loop time of 1.78921 on 1 procs for 856 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.565043 -598.574249163 -598.574249163 Force two-norm initial, final = 3.11679 5.25815e-11 Force max component initial, final = 2.77904 3.3644e-11 Final line search alpha, max atom move = 1 3.3644e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 74.75 Neigh | 0.21195 | 0.21195 | 0.21195 | 0.0 | 11.85 Comm | 0.086494 | 0.086494 | 0.086494 | 0.0 | 4.83 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.05 Other | | 0.1522 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826986 -598.42021 -598.42021 470.81116 -291.61832 425.80163 1278.2502 -598.42021 0 827000 -598.42476 -598.42476 22.26905 74.951198 -33.096726 24.952677 -598.42476 0 827100 -598.42583 -598.42583 -4.5568229 3.521397 -8.6912045 -8.5006611 -598.42583 0 827200 -598.42586 -598.42586 -0.19266272 -0.3714677 -0.57443528 0.36791483 -598.42586 0 827300 -598.42586 -598.42586 0.23740727 0.4609876 -0.051751838 0.30298604 -598.42586 0 827400 -598.42586 -598.42586 -0.084590151 -0.072445503 -0.096392503 -0.084932446 -598.42586 0 827500 -598.42586 -598.42586 -0.036489343 -0.012286803 -0.044741026 -0.052440199 -598.42586 0 827600 -598.42586 -598.42586 -0.038216745 -0.037984515 -0.065159856 -0.011505864 -598.42586 0 827700 -598.42586 -598.42586 -0.0044728803 0.014743383 -0.015119687 -0.013042336 -598.42586 0 Loop time of 1.50607 on 1 procs for 714 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.420208928 -598.425860344 -598.425860344 Force two-norm initial, final = 2.40179 4.53479e-05 Force max component initial, final = 2.1656 2.56194e-05 Final line search alpha, max atom move = 1 2.56194e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 71.92 Neigh | 0.22818 | 0.22818 | 0.22818 | 0.0 | 15.15 Comm | 0.0524 | 0.0524 | 0.0524 | 0.0 | 3.48 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1413 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827700 -598.32295 -598.32295 307.54132 -211.00538 275.06201 858.56735 -598.32295 0 827800 -598.32551 -598.32551 2.9496128 4.9145875 17.863166 -13.928915 -598.32551 0 827900 -598.32554 -598.32554 -2.1159076 -2.2420203 -6.0027439 1.8970414 -598.32554 0 828000 -598.32554 -598.32554 -0.57278824 -0.41663508 -0.42250954 -0.8792201 -598.32554 0 828100 -598.32554 -598.32554 -0.13781519 -0.15729357 -0.16450019 -0.091651805 -598.32554 0 828200 -598.32554 -598.32554 0.0012047547 0.0015109063 0.00078038887 0.0013229688 -598.32554 0 828300 -598.32554 -598.32554 -6.6707063e-05 -3.7226158e-05 -3.8224427e-07 -0.00016251279 -598.32554 0 828310 -598.32554 -598.32554 0.00011906043 4.0118111e-05 0.00072134564 -0.00040428245 -598.32554 0 Loop time of 1.50496 on 1 procs for 610 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.322951306 -598.325539536 -598.325539536 Force two-norm initial, final = 1.61332 1.40609e-06 Force max component initial, final = 1.45484 1.22244e-06 Final line search alpha, max atom move = 1 1.22244e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 74.36 Neigh | 0.19665 | 0.19665 | 0.19665 | 0.0 | 13.07 Comm | 0.048615 | 0.048615 | 0.048615 | 0.0 | 3.23 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.04 Other | | 0.1398 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 101 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828310 -598.27642 -598.27642 151.48635 -88.526218 137.12739 405.85788 -598.27642 0 828400 -598.27703 -598.27703 -0.39847123 -0.28343815 2.0539102 -2.9658857 -598.27703 0 828500 -598.27704 -598.27704 0.63619428 0.48217115 0.61115533 0.81525637 -598.27704 0 828600 -598.27704 -598.27704 -0.73051963 -3.2080936 1.1796564 -0.16312166 -598.27704 0 828700 -598.27704 -598.27704 0.0022725911 -0.014945326 0.034421062 -0.012657962 -598.27704 0 828800 -598.27704 -598.27704 -0.019403488 -0.029182784 -0.017224453 -0.011803228 -598.27704 0 828894 -598.27704 -598.27704 -0.011264631 -0.011483373 -0.0096960951 -0.012614425 -598.27704 0 Loop time of 1.00829 on 1 procs for 584 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.276420463 -598.277040453 -598.277040453 Force two-norm initial, final = 0.763295 3.44449e-05 Force max component initial, final = 0.687808 2.13776e-05 Final line search alpha, max atom move = 1 2.13776e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.788 | 0.788 | 0.788 | 0.0 | 78.15 Neigh | 0.10138 | 0.10138 | 0.10138 | 0.0 | 10.05 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 3.45 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.08339 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828894 -598.28139 -598.28139 -5.5674103 8.5118801 -1.80149 -23.412621 -598.28139 0 828900 -598.28139 -598.28139 -8.077702 -0.17432717 -15.683341 -8.3754376 -598.28139 0 829000 -598.28139 -598.28139 -0.16416486 -0.089509292 -0.27493832 -0.12804698 -598.28139 0 829100 -598.28139 -598.28139 -0.19910197 -0.12250042 -0.094344256 -0.38046123 -598.28139 0 829200 -598.28139 -598.28139 -0.053780622 -0.14206061 -0.006064732 -0.013216523 -598.28139 0 829300 -598.28139 -598.28139 -0.012886284 -0.014206023 -0.0022787252 -0.022174103 -598.28139 0 829400 -598.28139 -598.28139 -0.00045685892 0.0032788392 -0.00060580546 -0.0040436105 -598.28139 0 829500 -598.28139 -598.28139 2.6267728e-05 3.1268217e-05 -0.00020588364 0.00025341861 -598.28139 0 829600 -598.28139 -598.28139 4.6233832e-06 3.6542735e-06 5.3118277e-06 4.9040483e-06 -598.28139 0 829700 -598.28139 -598.28139 -1.284187e-08 -7.6807533e-09 -7.5631492e-08 4.4786636e-08 -598.28139 0 829757 -598.28139 -598.28139 7.4814262e-09 4.5515307e-08 1.1985762e-08 -3.505679e-08 -598.28139 0 Loop time of 1.7993 on 1 procs for 863 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.281388934 -598.28139153 -598.28139153 Force two-norm initial, final = 0.0439756 1.01838e-10 Force max component initial, final = 0.0396799 7.71394e-11 Final line search alpha, max atom move = 1 7.71394e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 86.44 Neigh | 0.011387 | 0.011387 | 0.011387 | 0.0 | 0.63 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 2.41 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.05 Other | | 0.188 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829757 -598.33773 -598.33773 -181.27229 90.856051 -152.19707 -482.47584 -598.33773 0 829800 -598.33851 -598.33851 -0.31217682 -1.9224904 -1.6320179 2.6179778 -598.33851 0 829900 -598.33854 -598.33854 -16.846663 -21.622042 -10.694354 -18.223594 -598.33854 0 830000 -598.33854 -598.33854 1.5664836 3.1132801 1.13487 0.45130066 -598.33854 0 830100 -598.33854 -598.33854 -0.57006208 -0.018801848 -1.8262581 0.13487373 -598.33854 0 830200 -598.33855 -598.33855 -0.27078657 -0.23494127 -0.69545457 0.11803612 -598.33855 0 830300 -598.33855 -598.33855 0.027578485 0.033793785 0.01983492 0.029106749 -598.33855 0 830400 -598.33855 -598.33855 0.011290568 0.015788991 0.0087573587 0.0093253526 -598.33855 0 830500 -598.33855 -598.33855 -0.0025799156 -0.00098602767 -0.0027627484 -0.0039909707 -598.33855 0 830600 -598.33855 -598.33855 -0.01217562 -0.019060913 -0.013122312 -0.004343635 -598.33855 0 830700 -598.33855 -598.33855 -0.003026983 -0.0051417499 -0.0045390345 0.00059983536 -598.33855 0 830798 -598.33855 -598.33855 -0.0033300737 -0.00038850149 -0.0043131901 -0.0052885295 -598.33855 0 Loop time of 2.25451 on 1 procs for 1041 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.33773495 -598.338545051 -598.338545051 Force two-norm initial, final = 0.894385 1.48095e-05 Force max component initial, final = 0.817702 8.96307e-06 Final line search alpha, max atom move = 1 8.96307e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6651 | 1.6651 | 1.6651 | 0.0 | 73.86 Neigh | 0.25561 | 0.25561 | 0.25561 | 0.0 | 11.34 Comm | 0.078504 | 0.078504 | 0.078504 | 0.0 | 3.48 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.05 Other | | 0.2539 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 157 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830798 -598.44425 -598.44425 -302.10618 227.86355 -275.32147 -858.86062 -598.44425 0 830800 -598.44442 -598.44442 -111.16794 -177.29698 -136.33746 -19.869379 -598.44442 0 830900 -598.44707 -598.44707 -6.1537845 -1.9887146 -9.0888511 -7.3837879 -598.44707 0 831000 -598.44708 -598.44708 0.94169261 1.7740677 -0.17459462 1.2256047 -598.44708 0 831100 -598.44708 -598.44708 0.0054774559 -0.016085728 -0.0052102324 0.037728328 -598.44708 0 831200 -598.44708 -598.44708 -0.0094965773 -0.01312016 -0.0078808543 -0.0074887181 -598.44708 0 831300 -598.44708 -598.44708 -2.2480521e-05 2.4957666e-05 -8.111841e-05 -1.1280818e-05 -598.44708 0 831400 -598.44708 -598.44708 -1.4000512e-07 6.2886472e-08 -3.8602726e-07 -9.687456e-08 -598.44708 0 831500 -598.44708 -598.44708 -4.8098165e-08 -1.1137737e-07 2.4895682e-09 -3.5406688e-08 -598.44708 0 831588 -598.44708 -598.44708 1.3205159e-11 5.8005914e-09 3.5170225e-08 -4.0931201e-08 -598.44708 0 Loop time of 1.87108 on 1 procs for 790 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.444245355 -598.447079986 -598.447079986 Force two-norm initial, final = 1.62138 9.72624e-11 Force max component initial, final = 1.45549 6.93666e-11 Final line search alpha, max atom move = 1 6.93666e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 75.18 Neigh | 0.18322 | 0.18322 | 0.18322 | 0.0 | 9.79 Comm | 0.079814 | 0.079814 | 0.079814 | 0.0 | 4.27 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.05 Other | | 0.2002 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831588 -598.59721 -598.59721 -457.93856 288.60401 -413.19058 -1249.2291 -598.59721 0 831600 -598.60197 -598.60197 -123.60683 -243.80174 -142.18338 15.164614 -598.60197 0 831700 -598.603 -598.603 5.9307548 18.073691 5.3670951 -5.6485214 -598.603 0 831800 -598.60305 -598.60305 2.7944676 7.5800673 -2.3882191 3.1915546 -598.60305 0 831900 -598.60305 -598.60305 0.19040222 0.24378037 -0.44165183 0.76907812 -598.60305 0 832000 -598.60306 -598.60306 -0.16299021 -0.10765552 -0.079758347 -0.30155676 -598.60306 0 832100 -598.60306 -598.60306 0.013758504 0.018082284 0.0097881891 0.013405039 -598.60306 0 832200 -598.60306 -598.60306 -0.00044872118 -0.0012330829 -0.00098238522 0.0008693046 -598.60306 0 832300 -598.60306 -598.60306 -5.8419592e-07 -6.6886541e-06 3.8496923e-06 1.086374e-06 -598.60306 0 832371 -598.60306 -598.60306 9.8318159e-09 -1.5985168e-09 3.3505342e-08 -2.4113774e-09 -598.60306 0 Loop time of 1.69652 on 1 procs for 783 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.597206298 -598.603055098 -598.603055098 Force two-norm initial, final = 2.34593 2.19556e-10 Force max component initial, final = 2.11677 5.67646e-11 Final line search alpha, max atom move = 1 5.67646e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 76.01 Neigh | 0.18338 | 0.18338 | 0.18338 | 0.0 | 10.81 Comm | 0.054464 | 0.054464 | 0.054464 | 0.0 | 3.21 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.05 Other | | 0.1681 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832371 -598.78948 -598.78948 -558.21075 395.00809 -538.65475 -1530.9856 -598.78948 0 832400 -598.79761 -598.79761 47.827519 -4.8854529 93.556238 54.811772 -598.79761 0 832500 -598.79847 -598.79847 -10.733272 -8.8649215 -19.547662 -3.787234 -598.79847 0 832600 -598.7985 -598.7985 -0.76379972 -0.75227494 -0.81311853 -0.72600569 -598.7985 0 832700 -598.79851 -598.79851 -1.0549438 -0.47493009 -1.4377115 -1.2521897 -598.79851 0 832800 -598.79851 -598.79851 0.013758675 0.042365686 0.0034754434 -0.0045651039 -598.79851 0 832900 -598.79851 -598.79851 0.1017791 0.21831761 0.10975144 -0.022731762 -598.79851 0 833000 -598.79851 -598.79851 0.038771998 0.0027119663 0.036148413 0.077455614 -598.79851 0 833073 -598.79851 -598.79851 -0.0033392241 -0.0036836104 -0.0033013276 -0.0030327342 -598.79851 0 Loop time of 1.1733 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.789476152 -598.798506259 -598.798506259 Force two-norm initial, final = 2.90831 1.27545e-05 Force max component initial, final = 2.59371 6.23858e-06 Final line search alpha, max atom move = 1 6.23858e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85656 | 0.85656 | 0.85656 | 0.0 | 73.00 Neigh | 0.16668 | 0.16668 | 0.16668 | 0.0 | 14.21 Comm | 0.045893 | 0.045893 | 0.045893 | 0.0 | 3.91 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.1033 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833073 -599.00704 -599.00704 -633.88583 487.52554 -662.02563 -1727.1574 -599.00704 0 833100 -599.01737 -599.01737 44.925941 4.318641 79.000338 51.458844 -599.01737 0 833200 -599.01842 -599.01842 -5.5581708 9.617771 23.594976 -49.88726 -599.01842 0 833300 -599.0185 -599.0185 -4.1454822 4.1477657 -6.4444931 -10.139719 -599.0185 0 833400 -599.0185 -599.0185 -0.022507775 -0.14112846 -0.088934523 0.16253966 -599.0185 0 833500 -599.0185 -599.0185 -0.0013700102 0.11157278 -0.055025772 -0.060657041 -599.0185 0 833600 -599.0185 -599.0185 0.038042429 0.0502323 0.016934037 0.046960949 -599.0185 0 833700 -599.0185 -599.0185 0.045094522 0.016401133 0.059121621 0.059760814 -599.0185 0 833800 -599.0185 -599.0185 0.16012192 0.10947456 0.19324773 0.17764349 -599.0185 0 833835 -599.0185 -599.0185 -0.010424534 -0.0084980721 -0.013122177 -0.009653353 -599.0185 0 Loop time of 1.66343 on 1 procs for 762 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.007041967 -599.018500207 -599.018500207 Force two-norm initial, final = 3.3258 3.75926e-05 Force max component initial, final = 2.92539 2.2222e-05 Final line search alpha, max atom move = 1 2.2222e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 74.74 Neigh | 0.23737 | 0.23737 | 0.23737 | 0.0 | 14.27 Comm | 0.057412 | 0.057412 | 0.057412 | 0.0 | 3.45 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1243 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833835 -599.22623 -599.22623 -622.12837 605.69516 -767.81124 -1704.269 -599.22623 0 833900 -599.23716 -599.23716 4.3436395 -47.143849 2.9824617 57.192306 -599.23716 0 834000 -599.2376 -599.2376 9.2593058 -3.1071821 15.055875 15.829225 -599.2376 0 834100 -599.2376 -599.2376 3.1423446 5.0892921 2.0462609 2.2914807 -599.2376 0 834200 -599.2376 -599.2376 -0.37289123 -0.56377858 -0.26030252 -0.2945926 -599.2376 0 834300 -599.2376 -599.2376 0.0056207665 0.040049685 -0.037601139 0.014413754 -599.2376 0 834400 -599.2376 -599.2376 0.017158887 0.016519769 0.049556677 -0.014599786 -599.2376 0 834500 -599.2376 -599.2376 0.00038252832 0.0021233743 -0.001867566 0.00089177668 -599.2376 0 834600 -599.2376 -599.2376 6.3617635e-05 2.8542694e-05 4.5324019e-05 0.00011698619 -599.2376 0 834700 -599.2376 -599.2376 1.8212652e-07 2.9391482e-07 2.0936286e-08 2.3152844e-07 -599.2376 0 834709 -599.2376 -599.2376 1.636402e-08 6.0555337e-08 -1.1431182e-08 -3.209413e-11 -599.2376 0 Loop time of 1.56873 on 1 procs for 874 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.226233436 -599.237602772 -599.237602772 Force two-norm initial, final = 3.40996 1.24259e-10 Force max component initial, final = 2.8859 1.02497e-10 Final line search alpha, max atom move = 1 1.02497e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2243 | 1.2243 | 1.2243 | 0.0 | 78.05 Neigh | 0.15247 | 0.15247 | 0.15247 | 0.0 | 9.72 Comm | 0.050715 | 0.050715 | 0.050715 | 0.0 | 3.23 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.1402 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834709 -599.40794 -599.40794 -497.59292 718.29319 -844.31594 -1366.756 -599.40794 0 834800 -599.41554 -599.41554 -15.831034 37.265052 -38.777043 -45.981111 -599.41554 0 834900 -599.4156 -599.4156 -0.95421807 -1.7029344 -0.45751694 -0.70220285 -599.4156 0 835000 -599.4156 -599.4156 0.30956003 2.0407261 -2.8766861 1.7646401 -599.4156 0 835100 -599.4156 -599.4156 -1.8915226 -3.3863014 -0.088843349 -2.1994231 -599.4156 0 835200 -599.4156 -599.4156 -0.42571202 0.091145381 -1.534508 0.16622655 -599.4156 0 835300 -599.4156 -599.4156 -0.17013874 -0.10618296 0.0066604385 -0.41089371 -599.4156 0 835400 -599.4156 -599.4156 -0.13584108 -0.1238879 -0.29738065 0.013745302 -599.4156 0 835500 -599.4156 -599.4156 -0.0001383692 0.01419439 -0.0117538 -0.0028556976 -599.4156 0 835600 -599.4156 -599.4156 1.0398713e-06 -4.1060208e-05 3.9748009e-05 4.4318122e-06 -599.4156 0 835700 -599.4156 -599.4156 2.0202413e-08 2.5647634e-06 -2.2724238e-06 -2.3173241e-07 -599.4156 0 835720 -599.4156 -599.4156 4.237958e-06 6.4290578e-06 1.8367335e-06 4.4480826e-06 -599.4156 0 Loop time of 1.68746 on 1 procs for 1011 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.407935314 -599.415602503 -599.415602503 Force two-norm initial, final = 3.04147 1.36047e-08 Force max component initial, final = 2.31381 1.08793e-08 Final line search alpha, max atom move = 1 1.08793e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 79.45 Neigh | 0.11718 | 0.11718 | 0.11718 | 0.0 | 6.94 Comm | 0.055729 | 0.055729 | 0.055729 | 0.0 | 3.30 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.010417 | 0.010417 | 0.010417 | 0.0 | 0.62 Other | | 0.1633 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835720 -599.49845 -599.49845 -235.8624 826.50876 -864.88516 -669.21079 -599.49845 0 835800 -599.5005 -599.5005 -66.849304 -62.769876 -83.988519 -53.789516 -599.5005 0 835900 -599.50054 -599.50054 -0.55917978 1.4183191 4.090317 -7.1861754 -599.50054 0 836000 -599.50054 -599.50054 0.21084445 -0.13298587 0.43980553 0.3257137 -599.50054 0 836100 -599.50054 -599.50054 -0.045143319 -0.055954225 -0.026113365 -0.053362367 -599.50054 0 836200 -599.50054 -599.50054 -0.00056253777 -0.0012555108 -0.0011554907 0.00072338821 -599.50054 0 836300 -599.50054 -599.50054 -1.671597e-05 -5.0269715e-06 -3.6490636e-05 -8.6303034e-06 -599.50054 0 836383 -599.50054 -599.50054 -1.2563076e-06 -4.1513771e-06 1.2607504e-06 -8.7829617e-07 -599.50054 0 Loop time of 1.15985 on 1 procs for 663 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.498447646 -599.500544896 -599.500544896 Force two-norm initial, final = 2.33971 8.67614e-09 Force max component initial, final = 1.46391 7.02425e-09 Final line search alpha, max atom move = 1 7.02425e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90262 | 0.90262 | 0.90262 | 0.0 | 77.82 Neigh | 0.11091 | 0.11091 | 0.11091 | 0.0 | 9.56 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 3.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1061 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836383 -599.44216 -599.44216 176.63787 894.16607 -809.69481 445.44233 -599.44216 0 836400 -599.44311 -599.44311 68.142894 94.817788 58.517662 51.093231 -599.44311 0 836500 -599.44322 -599.44322 1.6054754 0.25309973 1.3270753 3.2362512 -599.44322 0 836600 -599.44322 -599.44322 -0.9927626 1.5767599 -1.2980446 -3.257003 -599.44322 0 836700 -599.44322 -599.44322 -0.0096990798 -0.006959231 0.0030401912 -0.025178199 -599.44322 0 836800 -599.44322 -599.44322 0.00070250993 -0.0012711343 -0.0039097979 0.0072884619 -599.44322 0 836861 -599.44322 -599.44322 0.0019416518 0.0035349165 0.0061153573 -0.0038253183 -599.44322 0 Loop time of 1.02982 on 1 procs for 478 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.442164506 -599.443221478 -599.443221478 Force two-norm initial, final = 2.18562 3.72043e-05 Force max component initial, final = 1.51334 1.0353e-05 Final line search alpha, max atom move = 1 1.0353e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80512 | 0.80512 | 0.80512 | 0.0 | 78.18 Neigh | 0.095892 | 0.095892 | 0.095892 | 0.0 | 9.31 Comm | 0.050007 | 0.050007 | 0.050007 | 0.0 | 4.86 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.0782 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836861 -599.20998 -599.20998 676.91985 873.28012 -683.18055 1840.66 -599.20998 0 836900 -599.22153 -599.22153 27.094237 62.525408 -42.473603 61.230906 -599.22153 0 837000 -599.22221 -599.22221 8.3620358 6.9624917 12.382278 5.7413377 -599.22221 0 837100 -599.22226 -599.22226 -0.3956012 4.8227998 -2.0258009 -3.9838024 -599.22226 0 837200 -599.22227 -599.22227 1.5228199 1.1629866 1.9165573 1.4889157 -599.22227 0 837300 -599.22227 -599.22227 0.51786953 0.91444012 -1.0204857 1.6596542 -599.22227 0 837400 -599.22227 -599.22227 0.10329986 0.18877292 0.15280736 -0.031680708 -599.22227 0 837500 -599.22227 -599.22227 0.068115756 -0.0071686596 0.050938884 0.16057704 -599.22227 0 837600 -599.22227 -599.22227 -0.051008024 -0.052775603 -0.04317144 -0.057077031 -599.22227 0 837700 -599.22227 -599.22227 -9.3651389e-07 -8.1362469e-06 6.5247489e-06 -1.1980437e-06 -599.22227 0 837800 -599.22227 -599.22227 -2.2598125e-09 -6.2257009e-09 1.6269226e-08 -1.6822962e-08 -599.22227 0 837881 -599.22227 -599.22227 2.1461908e-08 1.2555415e-08 1.3147101e-08 3.8683209e-08 -599.22227 0 Loop time of 2.16286 on 1 procs for 1020 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.209979006 -599.222266995 -599.222266995 Force two-norm initial, final = 3.73062 1.2518e-10 Force max component initial, final = 3.11543 6.54691e-11 Final line search alpha, max atom move = 1 6.54691e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 69.84 Neigh | 0.33017 | 0.33017 | 0.33017 | 0.0 | 15.27 Comm | 0.095253 | 0.095253 | 0.095253 | 0.0 | 4.40 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.05 Other | | 0.2257 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837881 -598.82528 -598.82528 1153.2985 763.84608 -505.20535 3201.2548 -598.82528 0 837900 -598.85456 -598.85456 192.05888 146.13228 245.41187 184.6325 -598.85456 0 838000 -598.8593 -598.8593 -6.1010587 -9.9105001 -13.819476 5.4268001 -598.8593 0 838100 -598.85967 -598.85967 -6.2360321 -24.871584 3.5251033 2.6383843 -598.85967 0 838200 -598.85967 -598.85967 -1.1302283 -1.4120266 -0.19024509 -1.7884131 -598.85967 0 838300 -598.85967 -598.85967 0.04103531 0.054819833 0.058614821 0.0096712763 -598.85967 0 838400 -598.85967 -598.85967 -0.028199949 0.078083991 0.031401396 -0.19408523 -598.85967 0 838500 -598.85967 -598.85967 -0.0031616741 -0.0043623869 0.0071235082 -0.012246144 -598.85967 0 838510 -598.85967 -598.85967 -0.0012565877 -0.0009958532 -0.0015368014 -0.0012371084 -598.85967 0 Loop time of 1.40748 on 1 procs for 629 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.825282632 -598.859672688 -598.859672688 Force two-norm initial, final = 5.81657 4.99129e-06 Force max component initial, final = 5.41961 2.60309e-06 Final line search alpha, max atom move = 1 2.60309e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 73.22 Neigh | 0.20252 | 0.20252 | 0.20252 | 0.0 | 14.39 Comm | 0.04405 | 0.04405 | 0.04405 | 0.0 | 3.13 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.1295 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 204 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838510 -598.35167 -598.35167 1484.8023 567.41465 -332.50795 4219.5003 -598.35167 0 838600 -598.40703 -598.40703 84.097695 -9.0212477 58.585499 202.72883 -598.40703 0 838700 -598.40762 -598.40762 2.1154415 0.95092489 2.0954415 3.2999582 -598.40762 0 838800 -598.40764 -598.40764 -0.68866067 0.19965744 2.3978307 -4.6634701 -598.40764 0 838900 -598.40764 -598.40764 0.47541351 0.46821558 0.70203766 0.25598728 -598.40764 0 839000 -598.40764 -598.40764 -0.75564106 1.579146 -5.03815 1.1920809 -598.40764 0 839100 -598.40764 -598.40764 0.060237903 -0.10922064 -0.39972513 0.68965947 -598.40764 0 839200 -598.40764 -598.40764 0.017767431 0.18849136 -0.091363951 -0.043825113 -598.40764 0 839300 -598.40764 -598.40764 0.0053334937 0.0090266332 0.0033360797 0.0036377683 -598.40764 0 839400 -598.40764 -598.40764 2.7791223e-05 4.8472092e-05 5.4402415e-06 2.9461334e-05 -598.40764 0 839500 -598.40764 -598.40764 -8.9425778e-07 -6.2480376e-06 3.4181844e-06 1.4707989e-07 -598.40764 0 839600 -598.40764 -598.40764 3.1596491e-08 5.5128589e-08 -5.4834283e-09 4.5144311e-08 -598.40764 0 839691 -598.40764 -598.40764 3.654761e-09 3.9318176e-09 2.4258307e-09 4.6066346e-09 -598.40764 0 Loop time of 3.03432 on 1 procs for 1181 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.351667925 -598.407640635 -598.407640635 Force two-norm initial, final = 7.46809 1.41895e-11 Force max component initial, final = 7.14633 7.80113e-12 Final line search alpha, max atom move = 1 7.80113e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2639 | 2.2639 | 2.2639 | 0.0 | 74.61 Neigh | 0.33858 | 0.33858 | 0.33858 | 0.0 | 11.16 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 3.71 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.04 Other | | 0.3175 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839691 -597.85502 -597.85502 1623.6456 347.96959 -194.61589 4717.583 -597.85502 0 839700 -597.90653 -597.90653 1425.6091 -737.61047 2920.4695 2093.9682 -597.90653 0 839800 -597.92215 -597.92215 -21.075137 104.9698 -103.36633 -64.828882 -597.92215 0 839900 -597.92223 -597.92223 3.5710048 -2.7661484 1.5998658 11.879297 -597.92223 0 840000 -597.92224 -597.92224 2.1559385 2.4844832 1.5274437 2.4558884 -597.92224 0 840100 -597.92224 -597.92224 -4.8099578 -7.0606873 -9.9616379 2.5924518 -597.92224 0 840200 -597.92224 -597.92224 -0.71700464 -0.95198931 0.40057549 -1.5996001 -597.92224 0 840300 -597.92224 -597.92224 -0.037979514 0.015297085 -0.060256002 -0.068979624 -597.92224 0 840400 -597.92224 -597.92224 -5.8317008e-06 0.00013480835 0.00083794137 -0.00099024482 -597.92224 0 840500 -597.92224 -597.92224 -1.1205228e-06 -2.4122254e-06 -1.6445119e-06 6.951688e-07 -597.92224 0 840536 -597.92224 -597.92224 -7.7280637e-08 -3.8318053e-07 3.845582e-07 -2.3321958e-07 -597.92224 0 Loop time of 2.23145 on 1 procs for 845 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.855019313 -597.922240373 -597.922240373 Force two-norm initial, final = 8.28163 1.02158e-09 Force max component initial, final = 7.99411 6.5202e-10 Final line search alpha, max atom move = 1 6.5202e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6238 | 1.6238 | 1.6238 | 0.0 | 72.77 Neigh | 0.27405 | 0.27405 | 0.27405 | 0.0 | 12.28 Comm | 0.12168 | 0.12168 | 0.12168 | 0.0 | 5.45 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.05 Other | | 0.2106 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 197 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840536 -597.37805 -597.37805 1611.7265 138.35925 -97.306478 4794.1267 -597.37805 0 840600 -597.44295 -597.44295 -64.859496 1.3569293 -52.242029 -143.69339 -597.44295 0 840700 -597.44559 -597.44559 -18.393374 29.515442 -31.588673 -53.106891 -597.44559 0 840800 -597.44569 -597.44569 -0.28048553 -4.7038913 -5.8468052 9.7092399 -597.44569 0 840900 -597.4457 -597.4457 0.74398033 -0.87524633 0.32857318 2.7786141 -597.4457 0 841000 -597.4457 -597.4457 0.30153395 0.43127495 0.1486219 0.324705 -597.4457 0 841100 -597.4457 -597.4457 0.46275436 0.14664578 -0.27995322 1.5215705 -597.4457 0 841200 -597.4457 -597.4457 -0.10129412 -0.16399854 -0.12589042 -0.013993397 -597.4457 0 841300 -597.4457 -597.4457 0.0017062819 0.0030319496 0.0048613757 -0.0027744797 -597.4457 0 841400 -597.4457 -597.4457 0.00043514065 0.00046643349 0.00070344122 0.00013554725 -597.4457 0 841481 -597.4457 -597.4457 -5.3635609e-08 7.896626e-07 -9.6276751e-07 1.2198088e-08 -597.4457 0 Loop time of 2.21084 on 1 procs for 945 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.378053787 -597.445699154 -597.445699154 Force two-norm initial, final = 8.38921 2.53464e-09 Force max component initial, final = 8.12861 1.63333e-09 Final line search alpha, max atom move = 1 1.63333e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 68.77 Neigh | 0.40419 | 0.40419 | 0.40419 | 0.0 | 18.28 Comm | 0.079663 | 0.079663 | 0.079663 | 0.0 | 3.60 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.05 Other | | 0.2051 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 291 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841481 -596.9436 -596.9436 1509.5357 1.3763592 -36.422538 4563.6534 -596.9436 0 841500 -596.99759 -596.99759 -884.2622 -788.32144 -1397.0576 -467.40761 -596.99759 0 841600 -597.00402 -597.00402 66.322818 38.034423 112.32261 48.611422 -597.00402 0 841700 -597.00406 -597.00406 -2.4924524 -0.89971982 -7.9815627 1.4039252 -597.00406 0 841800 -597.00407 -597.00407 0.098591245 -1.5607009 3.3345519 -1.4780772 -597.00407 0 841900 -597.00407 -597.00407 -0.24798056 -0.94960699 0.43878019 -0.23311489 -597.00407 0 842000 -597.00407 -597.00407 -0.18957052 0.2877938 -0.069823385 -0.78668197 -597.00407 0 842100 -597.00407 -597.00407 -0.34333906 -0.57101902 -0.3343832 -0.12461496 -597.00407 0 842200 -597.00407 -597.00407 -0.0013440144 -0.010821874 0.050228 -0.043438169 -597.00407 0 842300 -597.00407 -597.00407 -8.0073981e-06 9.3831306e-05 8.5420966e-05 -0.00020327447 -597.00407 0 842350 -597.00407 -597.00407 3.1541709e-05 4.3052721e-05 2.2967481e-05 2.8604923e-05 -597.00407 0 Loop time of 1.71913 on 1 procs for 869 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.943599093 -597.004067844 -597.004067844 Force two-norm initial, final = 7.97886 9.86699e-08 Force max component initial, final = 7.74262 7.30941e-08 Final line search alpha, max atom move = 1 7.30941e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 71.57 Neigh | 0.25712 | 0.25712 | 0.25712 | 0.0 | 14.96 Comm | 0.059538 | 0.059538 | 0.059538 | 0.0 | 3.46 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.06 Other | | 0.1708 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842350 -596.5594 -596.5594 1357.374 -94.625806 -5.5903261 4172.3381 -596.5594 0 842400 -596.60796 -596.60796 19.088148 24.075485 -3.5677239 36.756682 -596.60796 0 842500 -596.60943 -596.60943 19.866527 31.373967 50.985 -22.759386 -596.60943 0 842600 -596.6096 -596.6096 -2.4257388 -4.8320643 34.529069 -36.974221 -596.6096 0 842700 -596.60961 -596.60961 -0.8777897 -2.5044464 0.031730605 -0.16065328 -596.60961 0 842800 -596.60961 -596.60961 -0.62044931 -0.71988169 -0.70986238 -0.43160387 -596.60961 0 842900 -596.60961 -596.60961 -0.079037066 0.023843095 -0.06396004 -0.19699425 -596.60961 0 843000 -596.60961 -596.60961 0.13163609 0.3526819 0.18584542 -0.14361906 -596.60961 0 843100 -596.60961 -596.60961 0.11280388 -0.013699009 -0.086037597 0.43814826 -596.60961 0 843200 -596.60961 -596.60961 -0.0094507555 0.06339587 0.011707577 -0.10345571 -596.60961 0 843213 -596.60961 -596.60961 -0.03227322 -0.0092461272 -0.03574451 -0.051829024 -596.60961 0 Loop time of 1.9395 on 1 procs for 863 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.559398315 -596.609609242 -596.609609242 Force two-norm initial, final = 7.29311 0.000116074 Force max component initial, final = 7.08296 8.79827e-05 Final line search alpha, max atom move = 1 8.79827e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 73.50 Neigh | 0.28132 | 0.28132 | 0.28132 | 0.0 | 14.50 Comm | 0.064934 | 0.064934 | 0.064934 | 0.0 | 3.35 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.06 Other | | 0.1665 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843213 -596.56422 -596.56422 146.33105 44.221667 -48.648449 443.41994 -596.56422 0 843300 -596.56484 -596.56484 -1.9541033 -3.2441782 -0.34280779 -2.2753238 -596.56484 0 843400 -596.56486 -596.56486 0.26190317 0.54351805 -0.54424107 0.78643252 -596.56486 0 843500 -596.56486 -596.56486 0.010840931 1.1198173 0.22531283 -1.3126073 -596.56486 0 843600 -596.56486 -596.56486 0.035880962 0.016984749 0.054276669 0.036381468 -596.56486 0 843694 -596.56486 -596.56486 0.0017830711 0.0022631389 0.001474388 0.0016116864 -596.56486 0 Loop time of 0.989406 on 1 procs for 481 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.564221143 -596.564856228 -596.564856228 Force two-norm initial, final = 0.782508 5.59831e-06 Force max component initial, final = 0.753177 3.84432e-06 Final line search alpha, max atom move = 1 3.84432e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73385 | 0.73385 | 0.73385 | 0.0 | 74.17 Neigh | 0.11945 | 0.11945 | 0.11945 | 0.0 | 12.07 Comm | 0.041676 | 0.041676 | 0.041676 | 0.0 | 4.21 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.06 Other | | 0.09379 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843694 -596.1839 -596.1839 1190.0715 -134.07231 2.1769015 3702.11 -596.1839 0 843700 -596.2097 -596.2097 -473.0407 -490.07931 -385.04163 -544.00117 -596.2097 0 843800 -596.22292 -596.22292 4.1559465 -211.27504 120.74936 102.99352 -596.22292 0 843900 -596.22323 -596.22323 -0.4794594 -2.3021865 -0.78801547 1.6518238 -596.22323 0 844000 -596.22325 -596.22325 -3.2156184 13.070011 -18.468943 -4.2479228 -596.22325 0 844100 -596.22325 -596.22325 0.10395856 -0.012618964 0.10717161 0.21732303 -596.22325 0 844200 -596.22325 -596.22325 0.10372238 0.79638366 0.0039061646 -0.48912267 -596.22325 0 844300 -596.22325 -596.22325 0.073392247 0.054590055 0.09735025 0.068236436 -596.22325 0 844400 -596.22325 -596.22325 -0.03709145 -0.03984009 -0.037624145 -0.033810116 -596.22325 0 844500 -596.22325 -596.22325 3.1352039e-07 -3.6387844e-06 1.0668602e-05 -6.089256e-06 -596.22325 0 844600 -596.22325 -596.22325 6.4340131e-07 7.9632101e-07 6.3929441e-07 4.9458851e-07 -596.22325 0 844606 -596.22325 -596.22325 5.9366102e-07 5.8094109e-07 4.0072374e-07 7.9931822e-07 -596.22325 0 Loop time of 2.12882 on 1 procs for 912 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.183899894 -596.223253043 -596.223253043 Force two-norm initial, final = 6.47086 1.81757e-09 Force max component initial, final = 6.28869 1.35777e-09 Final line search alpha, max atom move = 1 1.35777e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 74.00 Neigh | 0.28552 | 0.28552 | 0.28552 | 0.0 | 13.41 Comm | 0.075031 | 0.075031 | 0.075031 | 0.0 | 3.52 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.05 Other | | 0.1916 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844606 -595.90565 -595.90565 995.07059 -174.70602 5.8633355 3154.0544 -595.90565 0 844700 -595.93425 -595.93425 -8.6162291 -17.702646 2.0703999 -10.216441 -595.93425 0 844800 -595.93453 -595.93453 -4.539091 -2.8838738 -2.5661816 -8.1672177 -595.93453 0 844900 -595.93455 -595.93455 -0.93522602 -0.97965378 -0.36074297 -1.4652813 -595.93455 0 845000 -595.93455 -595.93455 -0.17205688 -0.14253344 -0.12814574 -0.24549146 -595.93455 0 845100 -595.93455 -595.93455 0.067370863 0.033319529 0.057832076 0.11096098 -595.93455 0 845200 -595.93455 -595.93455 -0.040390423 -0.082145293 -0.046862171 0.0078361967 -595.93455 0 845300 -595.93455 -595.93455 0.0056565832 -0.0067145612 -0.0012478959 0.024932207 -595.93455 0 845400 -595.93455 -595.93455 3.31277e-05 0.00011552472 -6.4438606e-05 4.8296987e-05 -595.93455 0 845467 -595.93455 -595.93455 2.0333559e-07 -1.8911333e-07 -5.4126814e-08 8.5324692e-07 -595.93455 0 Loop time of 2.4277 on 1 procs for 861 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.905645072 -595.934549422 -595.934549422 Force two-norm initial, final = 5.5174 1.50475e-09 Force max component initial, final = 5.36048 1.45013e-09 Final line search alpha, max atom move = 1 1.45013e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8559 | 1.8559 | 1.8559 | 0.0 | 76.45 Neigh | 0.31828 | 0.31828 | 0.31828 | 0.0 | 13.11 Comm | 0.074217 | 0.074217 | 0.074217 | 0.0 | 3.06 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.04 Other | | 0.1781 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845467 -595.6764 -595.6764 814.82626 -184.98541 13.720207 2615.744 -595.6764 0 845500 -595.6954 -595.6954 93.562039 67.487393 97.133592 116.06513 -595.6954 0 845600 -595.69642 -595.69642 -6.4799532 -1.7674313 -59.491271 41.818842 -595.69642 0 845700 -595.69651 -595.69651 -1.4114133 -2.8431608 -0.3128067 -1.0782723 -595.69651 0 845800 -595.69651 -595.69651 -1.1065455 -0.1494632 -3.5376328 0.36745967 -595.69651 0 845900 -595.69652 -595.69652 1.4629923 3.8943404 1.7060976 -1.211461 -595.69652 0 846000 -595.69652 -595.69652 -0.074281438 -0.20533841 -0.11332914 0.095823235 -595.69652 0 846100 -595.69652 -595.69652 -0.024113358 -0.044596994 -0.029823794 0.0020807145 -595.69652 0 846200 -595.69652 -595.69652 -0.0040442157 -0.0030212512 -0.0040849968 -0.0050263992 -595.69652 0 846300 -595.69652 -595.69652 4.3028791e-05 -4.968546e-05 9.9740496e-05 7.9031336e-05 -595.69652 0 846400 -595.69652 -595.69652 1.9674803e-07 1.763886e-07 1.8496041e-07 2.2889508e-07 -595.69652 0 846422 -595.69652 -595.69652 1.1417947e-08 -4.8355964e-09 2.214345e-08 1.6945987e-08 -595.69652 0 Loop time of 1.7971 on 1 procs for 955 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.676400017 -595.696515453 -595.696515453 Force two-norm initial, final = 4.57958 7.29003e-11 Force max component initial, final = 4.44759 3.76636e-11 Final line search alpha, max atom move = 1 3.76636e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 72.57 Neigh | 0.25453 | 0.25453 | 0.25453 | 0.0 | 14.16 Comm | 0.078179 | 0.078179 | 0.078179 | 0.0 | 4.35 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.1591 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 Neighbor list builds = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846422 -595.49359 -595.49359 648.86676 -164.93432 17.664775 2093.8698 -595.49359 0 846500 -595.50638 -595.50638 34.720542 17.937273 52.826668 33.397684 -595.50638 0 846600 -595.50663 -595.50663 -38.949952 -34.054931 -56.260989 -26.533935 -595.50663 0 846700 -595.50665 -595.50665 -0.82108551 -0.24286011 -1.0510115 -1.1693849 -595.50665 0 846800 -595.50665 -595.50665 0.46893351 1.8989137 0.27908998 -0.77120318 -595.50665 0 846900 -595.50665 -595.50665 0.086646709 0.15237279 0.035533533 0.072033802 -595.50665 0 847000 -595.50665 -595.50665 0.010312285 0.0089146606 -0.0083081668 0.030330363 -595.50665 0 847100 -595.50665 -595.50665 0.026046311 0.0028725641 0.029578441 0.045687929 -595.50665 0 847200 -595.50665 -595.50665 0.00054159292 0.0017022118 -0.00062111543 0.0005436824 -595.50665 0 847300 -595.50665 -595.50665 -1.9471373e-07 -6.6275067e-06 6.6606444e-06 -6.1727897e-07 -595.50665 0 847367 -595.50665 -595.50665 -2.9752541e-08 -1.1002385e-08 -4.3766401e-08 -3.4488837e-08 -595.50665 0 Loop time of 1.91218 on 1 procs for 945 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.493589693 -595.506646791 -595.506646791 Force two-norm initial, final = 3.66774 9.75846e-11 Force max component initial, final = 3.56159 7.44657e-11 Final line search alpha, max atom move = 1 7.44657e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 78.78 Neigh | 0.18678 | 0.18678 | 0.18678 | 0.0 | 9.77 Comm | 0.075212 | 0.075212 | 0.075212 | 0.0 | 3.93 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.05 Other | | 0.1425 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51853 ave 51853 max 51853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51853 Ave neighs/atom = 447.009 Neighbor list builds = 185 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847367 -595.35477 -595.35477 486.35018 -131.7596 1.8324539 1588.9777 -595.35477 0 847400 -595.36183 -595.36183 68.925719 109.63359 -24.180163 121.32373 -595.36183 0 847500 -595.36229 -595.36229 2.678552 -19.332391 27.624917 -0.25686975 -595.36229 0 847600 -595.36241 -595.36241 0.71043571 -0.15335803 0.52692151 1.7577437 -595.36241 0 847700 -595.36241 -595.36241 0.17501303 0.14108751 0.070836068 0.3131155 -595.36241 0 847800 -595.36241 -595.36241 0.0042599696 0.0049291019 0.0043007945 0.0035500125 -595.36241 0 847900 -595.36241 -595.36241 -0.00013169508 -0.0024848846 0.0009867562 0.0011030432 -595.36241 0 848000 -595.36241 -595.36241 -7.4476257e-06 -9.2638137e-06 2.075452e-07 -1.3286609e-05 -595.36241 0 848100 -595.36241 -595.36241 -1.0414012e-06 -1.1673184e-07 -2.6016968e-06 -4.0577494e-07 -595.36241 0 848163 -595.36241 -595.36241 5.2660407e-08 2.4846589e-08 1.0416289e-07 2.8971738e-08 -595.36241 0 Loop time of 1.49209 on 1 procs for 796 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.354766528 -595.362409215 -595.362409215 Force two-norm initial, final = 2.78398 2.70863e-10 Force max component initial, final = 2.70363 1.77271e-10 Final line search alpha, max atom move = 1 1.77271e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 73.46 Neigh | 0.20716 | 0.20716 | 0.20716 | 0.0 | 13.88 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 3.52 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1353 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 192 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848163 -595.25798 -595.25798 329.36138 -108.52157 5.26914 1091.3366 -595.25798 0 848200 -595.26145 -595.26145 -11.865735 53.231866 -113.54602 24.716952 -595.26145 0 848300 -595.26169 -595.26169 1.8785739 0.064593561 2.7374589 2.8336692 -595.26169 0 848400 -595.26169 -595.26169 0.24181326 -0.11200155 0.34506287 0.49237846 -595.26169 0 848500 -595.26169 -595.26169 -0.0011565721 -0.0047744543 0.010631408 -0.0093266699 -595.26169 0 848600 -595.26169 -595.26169 0.0022108941 0.007712157 -0.014488924 0.013409449 -595.26169 0 848700 -595.26169 -595.26169 4.7297279e-05 -3.2109706e-05 0.00042831992 -0.00025431838 -595.26169 0 848800 -595.26169 -595.26169 1.3698542e-05 2.9684745e-05 1.4523507e-05 -3.1126263e-06 -595.26169 0 848900 -595.26169 -595.26169 9.7814384e-07 8.7617298e-07 1.1398851e-06 9.1837342e-07 -595.26169 0 848956 -595.26169 -595.26169 -3.2186738e-08 -4.4460413e-08 -3.5138391e-08 -1.696141e-08 -595.26169 0 Loop time of 1.82899 on 1 procs for 793 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.257977233 -595.261691283 -595.261691283 Force two-norm initial, final = 1.91581 1.51454e-10 Force max component initial, final = 1.85735 7.56812e-11 Final line search alpha, max atom move = 1 7.56812e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 78.73 Neigh | 0.11936 | 0.11936 | 0.11936 | 0.0 | 6.53 Comm | 0.085144 | 0.085144 | 0.085144 | 0.0 | 4.66 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.05 Other | | 0.1834 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848956 -595.20187 -595.20187 185.17364 -63.824167 -5.3114198 624.65649 -595.20187 0 849000 -595.20306 -595.20306 13.060323 27.151642 -1.3590092 13.388335 -595.20306 0 849100 -595.20312 -595.20312 0.18749483 0.29642492 0.51240106 -0.24634148 -595.20312 0 849200 -595.20312 -595.20312 -0.17066236 0.19438188 -0.2092766 -0.49709237 -595.20312 0 849300 -595.20312 -595.20312 0.050580006 -0.014226686 0.10852389 0.057442811 -595.20312 0 849400 -595.20312 -595.20312 0.010292623 0.025670914 0.0027863701 0.0024205836 -595.20312 0 849449 -595.20312 -595.20312 0.00034214932 0.01563523 -0.00060538573 -0.014003396 -595.20312 0 Loop time of 1.54653 on 1 procs for 493 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.201866153 -595.203119449 -595.203119449 Force two-norm initial, final = 1.09738 3.58864e-05 Force max component initial, final = 1.06328 2.66169e-05 Final line search alpha, max atom move = 1 2.66169e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 76.19 Neigh | 0.20568 | 0.20568 | 0.20568 | 0.0 | 13.30 Comm | 0.044117 | 0.044117 | 0.044117 | 0.0 | 2.85 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.04 Other | | 0.1178 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849449 -595.18564 -595.18564 69.444927 7.6833054 2.5900155 198.06146 -595.18564 0 849500 -595.18576 -595.18576 3.0343701 -9.132288 7.913307 10.322091 -595.18576 0 849600 -595.18576 -595.18576 -1.2193668 -1.5610444 -2.0958138 -0.0012422485 -595.18576 0 849700 -595.18576 -595.18576 -0.10977089 -0.016135479 -0.15319042 -0.15998678 -595.18576 0 849800 -595.18576 -595.18576 0.088888692 0.04468789 0.1170513 0.10492688 -595.18576 0 849900 -595.18576 -595.18576 -0.00038290383 0.00024678858 0.00041596233 -0.0018114624 -595.18576 0 850000 -595.18576 -595.18576 1.6229834e-06 -6.9911983e-06 1.6873598e-05 -5.0134493e-06 -595.18576 0 850057 -595.18576 -595.18576 -2.4779409e-06 -8.4333975e-06 7.0597489e-07 2.9359989e-07 -595.18576 0 Loop time of 1.14131 on 1 procs for 608 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.185640808 -595.185760706 -595.185760706 Force two-norm initial, final = 0.345615 1.44533e-08 Force max component initial, final = 0.337171 1.43571e-08 Final line search alpha, max atom move = 1 1.43571e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92427 | 0.92427 | 0.92427 | 0.0 | 80.98 Neigh | 0.078782 | 0.078782 | 0.078782 | 0.0 | 6.90 Comm | 0.045617 | 0.045617 | 0.045617 | 0.0 | 4.00 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.06 Other | | 0.09183 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850057 -595.20873 -595.20873 -73.0363 24.14938 -0.044707205 -243.21357 -595.20873 0 850100 -595.20891 -595.20891 -10.798487 -21.221005 -1.1972179 -9.9772383 -595.20891 0 850200 -595.20892 -595.20892 3.1263484 4.5888758 9.2843628 -4.4941932 -595.20892 0 850300 -595.20893 -595.20893 -0.051352522 -0.38022044 0.19473267 0.031430202 -595.20893 0 850400 -595.20893 -595.20893 0.054011403 0.071277873 0.1016292 -0.010872861 -595.20893 0 850500 -595.20893 -595.20893 -0.014604158 -0.015937406 -0.017071395 -0.010803672 -595.20893 0 850557 -595.20893 -595.20893 -4.074701e-05 -5.8109835e-06 -0.00018257578 6.614573e-05 -595.20893 0 Loop time of 0.709607 on 1 procs for 500 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.208728861 -595.208926055 -595.208926055 Force two-norm initial, final = 0.427022 2.0301e-06 Force max component initial, final = 0.41405 5.11683e-07 Final line search alpha, max atom move = 1 5.11683e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55069 | 0.55069 | 0.55069 | 0.0 | 77.60 Neigh | 0.069386 | 0.069386 | 0.069386 | 0.0 | 9.78 Comm | 0.02702 | 0.02702 | 0.02702 | 0.0 | 3.81 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.07 Other | | 0.06195 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51719 ave 51719 max 51719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51719 Ave neighs/atom = 445.853 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850557 -595.27163 -595.27163 -198.71785 65.034191 0.71806959 -661.90582 -595.27163 0 850600 -595.27304 -595.27304 -6.0295428 -5.1033827 -10.072889 -2.9123568 -595.27304 0 850700 -595.27311 -595.27311 -1.6191793 3.4983809 -4.1935211 -4.1623978 -595.27311 0 850800 -595.27311 -595.27311 1.6072563 3.409006 1.3835485 0.029214296 -595.27311 0 850900 -595.27311 -595.27311 -0.161807 0.83945558 -0.5409849 -0.78389168 -595.27311 0 851000 -595.27311 -595.27311 0.38789372 -0.10593707 0.47769964 0.79191858 -595.27311 0 851100 -595.27311 -595.27311 -0.00050004124 -0.0001569264 -0.0053051345 0.0039619371 -595.27311 0 851200 -595.27311 -595.27311 -0.0058829138 -0.0033164728 -0.0044818921 -0.0098503767 -595.27311 0 851213 -595.27311 -595.27311 -0.00068341529 -0.00070673869 -0.001319476 -2.4031148e-05 -595.27311 0 Loop time of 0.930386 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.27163174 -595.273107131 -595.273107131 Force two-norm initial, final = 1.162 3.30336e-06 Force max component initial, final = 1.12679 2.24598e-06 Final line search alpha, max atom move = 1 2.24598e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71567 | 0.71567 | 0.71567 | 0.0 | 76.92 Neigh | 0.098751 | 0.098751 | 0.098751 | 0.0 | 10.61 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 3.80 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.07983 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851213 -595.37548 -595.37548 -345.93725 78.274241 -21.449445 -1094.6365 -595.37548 0 851300 -595.37947 -595.37947 9.5602312 3.4416394 2.5325947 22.70646 -595.37947 0 851400 -595.37951 -595.37951 1.6782167 -0.76924195 2.2350577 3.5688343 -595.37951 0 851500 -595.37951 -595.37951 0.51287051 1.884962 0.39254393 -0.73889441 -595.37951 0 851600 -595.37951 -595.37951 -0.016837422 0.01172989 -0.077626268 0.015384114 -595.37951 0 851615 -595.37951 -595.37951 -0.077916757 -0.11567098 -0.014496652 -0.10358264 -595.37951 0 Loop time of 0.628892 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.375475685 -595.379510173 -595.379510173 Force two-norm initial, final = 1.91646 0.000361224 Force max component initial, final = 1.86325 0.000196852 Final line search alpha, max atom move = 1 0.000196852 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43436 | 0.43436 | 0.43436 | 0.0 | 69.07 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 19.10 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 4.07 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.06 Other | | 0.04843 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 134 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851615 -595.52185 -595.52185 -456.03391 126.00154 -3.7146176 -1490.3887 -595.52185 0 851700 -595.52928 -595.52928 -96.597413 -133.55758 -128.61604 -27.618612 -595.52928 0 851800 -595.52956 -595.52956 -3.1870526 -1.650329 -15.045532 7.1347032 -595.52956 0 851900 -595.52957 -595.52957 1.5492353 1.9738483 1.7334236 0.94043399 -595.52957 0 852000 -595.52957 -595.52957 -1.5071852 -0.30303948 -1.6231078 -2.5954084 -595.52957 0 852100 -595.52957 -595.52957 -0.038024048 0.093978937 -0.042478504 -0.16557258 -595.52957 0 852200 -595.52957 -595.52957 -0.00041020329 0.00046546859 -0.0015124595 -0.00018361893 -595.52957 0 852300 -595.52957 -595.52957 -0.00057654925 0.00028123075 -0.0011834595 -0.00082741898 -595.52957 0 852400 -595.52957 -595.52957 -1.4537355e-08 3.4538356e-07 -4.9591421e-07 1.0691859e-07 -595.52957 0 852456 -595.52957 -595.52957 -5.813899e-08 3.0449533e-08 -1.7131714e-07 -3.3549366e-08 -595.52957 0 Loop time of 1.26675 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.521849803 -595.529566199 -595.529566199 Force two-norm initial, final = 2.61264 3.08057e-10 Force max component initial, final = 2.53641 2.9149e-10 Final line search alpha, max atom move = 1 2.9149e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93377 | 0.93377 | 0.93377 | 0.0 | 73.71 Neigh | 0.17633 | 0.17633 | 0.17633 | 0.0 | 13.92 Comm | 0.049855 | 0.049855 | 0.049855 | 0.0 | 3.94 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.06 Other | | 0.1059 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852456 -595.71283 -595.71283 -592.23968 138.43863 -12.147072 -1903.0106 -595.71283 0 852500 -595.72505 -595.72505 54.439237 129.8224 -175.11363 208.60894 -595.72505 0 852600 -595.72564 -595.72564 -2.0604113 -4.2292118 2.6298317 -4.5818537 -595.72564 0 852700 -595.72565 -595.72565 -0.87376747 -0.25389585 -1.5547213 -0.81268523 -595.72565 0 852800 -595.72566 -595.72566 -0.033002082 0.086572846 0.065365105 -0.2509442 -595.72566 0 852900 -595.72566 -595.72566 0.0025842611 -0.066742343 0.089827842 -0.015332716 -595.72566 0 853000 -595.72566 -595.72566 -0.023731198 -0.14632358 -0.03803324 0.11316322 -595.72566 0 853100 -595.72566 -595.72566 -0.072957648 -0.11058532 0.031217509 -0.13950513 -595.72566 0 853200 -595.72566 -595.72566 0.0026333944 0.011547402 0.019683042 -0.02333026 -595.72566 0 853300 -595.72566 -595.72566 -0.00077130632 -0.0010284517 3.0381593e-05 -0.0013158488 -595.72566 0 853400 -595.72566 -595.72566 -3.0035292e-06 4.8106697e-05 -5.1085896e-05 -6.0313877e-06 -595.72566 0 853500 -595.72566 -595.72566 -5.0031006e-07 -5.208776e-07 -9.4990894e-07 -3.0143651e-08 -595.72566 0 853600 -595.72566 -595.72566 -5.9986324e-09 -7.4761685e-08 1.5086232e-08 4.1679555e-08 -595.72566 0 853644 -595.72566 -595.72566 -3.3511358e-08 -1.3775207e-08 -4.7716584e-08 -3.9042283e-08 -595.72566 0 Loop time of 1.73947 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.712832833 -595.725657204 -595.725657204 Force two-norm initial, final = 3.33254 1.09953e-10 Force max component initial, final = 3.23782 8.11628e-11 Final line search alpha, max atom move = 1 8.11628e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3684 | 1.3684 | 1.3684 | 0.0 | 78.67 Neigh | 0.14527 | 0.14527 | 0.14527 | 0.0 | 8.35 Comm | 0.065711 | 0.065711 | 0.065711 | 0.0 | 3.78 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.07 Other | | 0.1587 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853644 -595.95099 -595.95099 -726.7148 142.71483 -9.8160251 -2313.0432 -595.95099 0 853700 -595.96919 -595.96919 -17.657537 24.497621 17.575228 -95.045459 -595.96919 0 853800 -595.97017 -595.97017 0.56275918 0.5543218 10.480433 -9.346477 -595.97017 0 853900 -595.97018 -595.97018 -0.2325938 -2.6799206 2.0016438 -0.019504667 -595.97018 0 854000 -595.97018 -595.97018 -0.56060767 -0.81620946 -0.29024402 -0.57536951 -595.97018 0 854100 -595.97018 -595.97018 0.2266488 0.25986896 0.62507983 -0.20500238 -595.97018 0 854200 -595.97018 -595.97018 0.0055866925 0.049876113 -0.019775274 -0.013340761 -595.97018 0 854278 -595.97018 -595.97018 0.00089061558 0.002047626 -0.0011156515 0.0017398723 -595.97018 0 Loop time of 1.04339 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.950993366 -595.970181065 -595.970181065 Force two-norm initial, final = 4.04718 8.75718e-06 Force max component initial, final = 3.93419 3.48125e-06 Final line search alpha, max atom move = 1 3.48125e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74495 | 0.74495 | 0.74495 | 0.0 | 71.40 Neigh | 0.16885 | 0.16885 | 0.16885 | 0.0 | 16.18 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 3.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.08753 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854278 -596.23883 -596.23883 -858.74122 137.63018 -5.3633396 -2708.4905 -596.23883 0 854300 -596.26274 -596.26274 -58.022579 -71.286518 -75.57712 -27.204101 -596.26274 0 854400 -596.26559 -596.26559 -34.980109 -59.19597 36.852944 -82.597301 -596.26559 0 854500 -596.26566 -596.26566 -2.1899275 1.2829261 -8.9488549 1.0961461 -596.26566 0 854600 -596.26566 -596.26566 -7.5414845 -2.956749 -4.1920666 -15.475638 -596.26566 0 854700 -596.26566 -596.26566 -0.0025764138 -0.035048714 0.023367677 0.003951796 -596.26566 0 854778 -596.26566 -596.26566 -0.0046080644 -0.0066556502 -0.005043581 -0.002124962 -596.26566 0 Loop time of 0.913424 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.238833321 -596.265662349 -596.265662349 Force two-norm initial, final = 4.7364 1.56636e-05 Force max component initial, final = 4.60499 1.13102e-05 Final line search alpha, max atom move = 1 1.13102e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58315 | 0.58315 | 0.58315 | 0.0 | 63.84 Neigh | 0.22309 | 0.22309 | 0.22309 | 0.0 | 24.42 Comm | 0.038007 | 0.038007 | 0.038007 | 0.0 | 4.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.05 Other | | 0.06857 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854778 -596.57858 -596.57858 -986.34359 117.02255 1.7073787 -3077.7607 -596.57858 0 854800 -596.60927 -596.60927 149.03592 -476.1508 -41.213815 964.47238 -596.60927 0 854900 -596.61395 -596.61395 -51.890838 -173.11916 86.563426 -69.116778 -596.61395 0 855000 -596.61409 -596.61409 0.99389017 1.0904243 1.1574935 0.7337527 -596.61409 0 855100 -596.6141 -596.6141 -0.75475167 1.3121493 0.58245735 -4.1588617 -596.6141 0 855200 -596.6141 -596.6141 0.082172784 0.26198006 0.0902284 -0.1056901 -596.6141 0 855300 -596.6141 -596.6141 0.00834862 0.25675137 -0.26766571 0.035960193 -596.6141 0 855400 -596.6141 -596.6141 0.0011554005 -0.037018751 0.019607722 0.020877231 -596.6141 0 855500 -596.6141 -596.6141 -0.075269894 -0.3337061 0.10916141 -0.0012649973 -596.6141 0 855600 -596.6141 -596.6141 0.0023560624 -0.0072361655 0.0068616252 0.0074427274 -596.6141 0 855663 -596.6141 -596.6141 -5.0782366e-05 -3.8231262e-05 -0.00046457597 0.00035046013 -596.6141 0 Loop time of 1.35807 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.578575366 -596.614098567 -596.614098567 Force two-norm initial, final = 5.38031 1.23227e-06 Force max component initial, final = 5.23044 7.89151e-07 Final line search alpha, max atom move = 1 7.89151e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97765 | 0.97765 | 0.97765 | 0.0 | 71.99 Neigh | 0.2179 | 0.2179 | 0.2179 | 0.0 | 16.04 Comm | 0.052577 | 0.052577 | 0.052577 | 0.0 | 3.87 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.109 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 236 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855663 -596.9706 -596.9706 -1132.8595 44.161542 8.144394 -3450.8843 -596.9706 0 855700 -597.01176 -597.01176 -79.89335 -161.52848 53.237036 -131.38861 -597.01176 0 855800 -597.01557 -597.01557 -25.832226 -12.216915 68.825155 -134.10492 -597.01557 0 855900 -597.01568 -597.01568 -3.2967267 -6.0359882 -5.8465544 1.9923625 -597.01568 0 856000 -597.0157 -597.0157 1.4843321 2.1858861 2.2099262 0.057184005 -597.0157 0 856100 -597.0157 -597.0157 8.026723 7.5082562 6.4798012 10.092112 -597.0157 0 856200 -597.0157 -597.0157 -0.36367469 0.14015311 -0.17814416 -1.053033 -597.0157 0 856300 -597.0157 -597.0157 0.10613787 0.34100037 0.052332627 -0.074919394 -597.0157 0 856400 -597.0157 -597.0157 -0.030281318 -0.17596488 0.17074823 -0.085627301 -597.0157 0 856500 -597.0157 -597.0157 0.046842399 0.11239395 0.10121171 -0.073078459 -597.0157 0 856600 -597.0157 -597.0157 -0.00026588573 -0.00054742213 0.00029608965 -0.00054632471 -597.0157 0 856700 -597.0157 -597.0157 -0.0012588881 -0.001698025 -0.0013867196 -0.00069191967 -597.0157 0 856800 -597.0157 -597.0157 6.558505e-09 2.6226434e-08 2.4744655e-09 -9.0253846e-09 -597.0157 0 856900 -597.0157 -597.0157 1.1770126e-08 2.0236959e-08 1.6601301e-08 -1.5278811e-09 -597.0157 0 856915 -597.0157 -597.0157 -1.1241559e-08 -2.9770766e-08 -1.9109721e-08 1.5155809e-08 -597.0157 0 Loop time of 2.53135 on 1 procs for 1252 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.970599001 -597.015697214 -597.015697214 Force two-norm initial, final = 6.02693 6.5618e-11 Force max component initial, final = 5.8615 5.05335e-11 Final line search alpha, max atom move = 1 5.05335e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9596 | 1.9596 | 1.9596 | 0.0 | 77.41 Neigh | 0.25247 | 0.25247 | 0.25247 | 0.0 | 9.97 Comm | 0.098788 | 0.098788 | 0.098788 | 0.0 | 3.90 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.02 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.06 Other | | 0.2186 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 248 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856915 -597.41206 -597.41206 -1223.6905 -23.332031 42.210224 -3689.9497 -597.41206 0 857000 -597.46487 -597.46487 19.553489 71.905064 6.050278 -19.294876 -597.46487 0 857100 -597.46558 -597.46558 -2.6824141 -16.38881 13.024039 -4.682471 -597.46558 0 857200 -597.46559 -597.46559 -1.1618175 -5.8415806 0.14098216 2.215146 -597.46559 0 857300 -597.46559 -597.46559 0.081338361 -0.055707107 -0.099581371 0.39930356 -597.46559 0 857400 -597.46559 -597.46559 0.0012985673 -0.0051529147 0.0032267785 0.0058218381 -597.46559 0 857443 -597.46559 -597.46559 -0.00036486161 0.0081601732 -0.0031055596 -0.0061491985 -597.46559 0 Loop time of 1.77356 on 1 procs for 528 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.412055994 -597.465594916 -597.465594916 Force two-norm initial, final = 6.44916 1.81598e-05 Force max component initial, final = 6.26393 1.38425e-05 Final line search alpha, max atom move = 1 1.38425e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 67.29 Neigh | 0.36838 | 0.36838 | 0.36838 | 0.0 | 20.77 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 3.69 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.1457 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 220 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857443 -597.89171 -597.89171 -1303.2921 -148.76489 86.720962 -3847.8324 -597.89171 0 857500 -597.9493 -597.9493 238.69046 116.04522 343.35223 256.67394 -597.9493 0 857600 -597.95141 -597.95141 -21.383386 11.86771 -27.151613 -48.866254 -597.95141 0 857700 -597.95149 -597.95149 -4.8462681 -7.5963556 -8.6909217 1.748473 -597.95149 0 857800 -597.9515 -597.9515 4.5380861 5.5119039 2.6155014 5.4868531 -597.9515 0 857900 -597.9515 -597.9515 -7.0497483 0.75746106 -9.9870706 -11.919635 -597.9515 0 858000 -597.9515 -597.9515 0.016488902 0.35286436 -0.89429039 0.59089274 -597.9515 0 858100 -597.9515 -597.9515 -0.18527708 0.66040885 -0.55024516 -0.66599493 -597.9515 0 858200 -597.9515 -597.9515 0.01984368 -0.12515126 0.029078215 0.15560409 -597.9515 0 858300 -597.9515 -597.9515 0.010287693 0.012497743 0.014156754 0.0042085835 -597.9515 0 858400 -597.9515 -597.9515 -0.0026901012 -0.0031409711 -0.00094035209 -0.0039889804 -597.9515 0 858500 -597.9515 -597.9515 -0.00052244299 -0.00017963327 -0.0001616441 -0.0012260516 -597.9515 0 858600 -597.9515 -597.9515 -1.3506564e-07 1.9298416e-07 -4.2196189e-07 -1.7621918e-07 -597.9515 0 858691 -597.9515 -597.9515 2.5436524e-08 -2.8710252e-08 5.7840782e-08 4.7179042e-08 -597.9515 0 Loop time of 2.50612 on 1 procs for 1248 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.891705493 -597.951499437 -597.951499437 Force two-norm initial, final = 6.73292 1.57472e-10 Force max component initial, final = 6.52796 9.80714e-11 Final line search alpha, max atom move = 1 9.80714e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9288 | 1.9288 | 1.9288 | 0.0 | 76.96 Neigh | 0.26619 | 0.26619 | 0.26619 | 0.0 | 10.62 Comm | 0.086807 | 0.086807 | 0.086807 | 0.0 | 3.46 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.06 Other | | 0.2227 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 256 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858691 -598.38845 -598.38845 -1312.5533 -296.50466 172.55864 -3813.7139 -598.38845 0 858700 -598.42925 -598.42925 -715.05029 -262.54746 -164.78357 -1717.8198 -598.42925 0 858800 -598.44777 -598.44777 68.413992 63.242945 23.336849 118.66218 -598.44777 0 858900 -598.44815 -598.44815 -1.339818 -1.0322147 -0.63524938 -2.35199 -598.44815 0 859000 -598.44816 -598.44816 -0.82097896 -0.12938436 -2.0430702 -0.29048232 -598.44816 0 859100 -598.44817 -598.44817 1.0335803 0.5394227 0.090277553 2.4710406 -598.44817 0 859200 -598.44817 -598.44817 0.0052602289 0.004566321 0.0016381069 0.0095762587 -598.44817 0 859300 -598.44817 -598.44817 -0.00016684353 0.00010947791 0.0018543682 -0.0024643767 -598.44817 0 859400 -598.44817 -598.44817 -0.00022041276 -0.00050173377 4.7678052e-05 -0.00020718255 -598.44817 0 859500 -598.44817 -598.44817 -6.5711926e-08 -9.0847085e-08 1.1138896e-08 -1.1742759e-07 -598.44817 0 859507 -598.44817 -598.44817 2.999585e-08 8.920622e-09 3.2724439e-08 4.8342488e-08 -598.44817 0 Loop time of 2.53164 on 1 procs for 816 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.388454548 -598.448173302 -598.448173302 Force two-norm initial, final = 6.69529 1.23925e-10 Force max component initial, final = 6.46597 8.19704e-11 Final line search alpha, max atom move = 1 8.19704e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7605 | 1.7605 | 1.7605 | 0.0 | 69.54 Neigh | 0.41528 | 0.41528 | 0.41528 | 0.0 | 16.40 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 4.16 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.04 Other | | 0.2493 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 242 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859507 -598.86231 -598.86231 -1237.9981 -490.29633 287.59432 -3511.2922 -598.86231 0 859600 -598.91288 -598.91288 121.57187 164.79933 25.361464 174.55482 -598.91288 0 859700 -598.91352 -598.91352 -25.067124 -24.354757 -47.090899 -3.7557155 -598.91352 0 859800 -598.91358 -598.91358 1.5955369 2.3908626 0.58890658 1.8068414 -598.91358 0 859900 -598.91358 -598.91358 -0.13271273 -0.36736852 -0.016689318 -0.014080364 -598.91358 0 860000 -598.91358 -598.91358 0.31735981 0.49008257 0.21017901 0.25181786 -598.91358 0 860100 -598.91358 -598.91358 0.0074591415 -0.0091422683 0.028246374 0.0032733192 -598.91358 0 860200 -598.91358 -598.91358 -0.00063857455 -0.00070472845 -0.0007149016 -0.0004960936 -598.91358 0 860297 -598.91358 -598.91358 -8.4512707e-08 1.090524e-08 -5.7734651e-08 -2.0670871e-07 -598.91358 0 Loop time of 1.49072 on 1 procs for 790 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.862307894 -598.913580337 -598.913580337 Force two-norm initial, final = 6.21805 5.88816e-10 Force max component initial, final = 5.94965 3.50295e-10 Final line search alpha, max atom move = 1 3.50295e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 70.97 Neigh | 0.24478 | 0.24478 | 0.24478 | 0.0 | 16.42 Comm | 0.069549 | 0.069549 | 0.069549 | 0.0 | 4.67 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1175 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860297 -599.25882 -599.25882 -1017.7518 -685.3272 460.87357 -2828.8017 -599.25882 0 860300 -599.26201 -599.26201 490.8661 762.06939 -1535.2747 2245.8036 -599.26201 0 860400 -599.29186 -599.29186 -23.149329 -73.980739 -24.620263 29.153016 -599.29186 0 860500 -599.29216 -599.29216 -7.8891461 6.0669882 -25.228842 -4.505584 -599.29216 0 860600 -599.29217 -599.29217 5.7514901 11.304856 5.6345505 0.31506332 -599.29217 0 860700 -599.29217 -599.29217 0.47582574 1.3817366 0.41658187 -0.37084122 -599.29217 0 860800 -599.29217 -599.29217 -0.90890628 -1.9595302 -1.0167777 0.24958911 -599.29217 0 860900 -599.29217 -599.29217 -0.17428015 -0.24891692 -0.15526676 -0.11865676 -599.29217 0 861000 -599.29217 -599.29217 -0.21564508 -0.49764457 -0.07084785 -0.078442817 -599.29217 0 861031 -599.29217 -599.29217 0.020191034 -0.019542568 0.052116441 0.027999229 -599.29217 0 Loop time of 2.07114 on 1 procs for 734 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.258817015 -599.292174216 -599.292174216 Force two-norm initial, final = 5.14615 0.000121765 Force max component initial, final = 4.7906 8.82115e-05 Final line search alpha, max atom move = 1 8.82115e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 69.85 Neigh | 0.38125 | 0.38125 | 0.38125 | 0.0 | 18.41 Comm | 0.070315 | 0.070315 | 0.070315 | 0.0 | 3.39 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1719 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 292 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861031 -599.51765 -599.51765 -696.11948 -898.23119 648.55622 -1838.6835 -599.51765 0 861100 -599.53085 -599.53085 -10.110655 -16.109996 -57.457706 43.235737 -599.53085 0 861200 -599.53128 -599.53128 2.0380532 2.149792 3.2954649 0.66890277 -599.53128 0 861300 -599.53129 -599.53129 -2.5823333 0.80135126 -4.3820147 -4.1663366 -599.53129 0 861400 -599.53129 -599.53129 -0.072903937 -0.085547045 -0.11784001 -0.015324753 -599.53129 0 861500 -599.53129 -599.53129 -0.079191262 0.028288701 -0.084972361 -0.18089013 -599.53129 0 861504 -599.53129 -599.53129 0.01612708 0.051822115 -0.013321666 0.0098807893 -599.53129 0 Loop time of 1.70325 on 1 procs for 473 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.517653214 -599.531286676 -599.531286676 Force two-norm initial, final = 3.72318 0.000130631 Force max component initial, final = 3.11253 8.77136e-05 Final line search alpha, max atom move = 1 8.77136e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 66.13 Neigh | 0.37446 | 0.37446 | 0.37446 | 0.0 | 21.99 Comm | 0.062379 | 0.062379 | 0.062379 | 0.0 | 3.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.03 Other | | 0.1394 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861504 -599.60518 -599.60518 -219.6241 -934.27447 846.42731 -571.02514 -599.60518 0 861600 -599.60679 -599.60679 21.288964 7.2930089 45.041235 11.532647 -599.60679 0 861700 -599.60682 -599.60682 1.4233102 -0.63446823 0.74353796 4.160861 -599.60682 0 861800 -599.60682 -599.60682 0.72831477 -0.14089974 0.5726157 1.7532283 -599.60682 0 861900 -599.60682 -599.60682 0.044484048 0.18247567 -0.51063289 0.46160937 -599.60682 0 862000 -599.60682 -599.60682 -0.085390515 -0.21526603 -0.067529066 0.026623555 -599.60682 0 862100 -599.60682 -599.60682 0.021335175 -0.0076178016 0.028416749 0.043206579 -599.60682 0 862200 -599.60682 -599.60682 -0.0045031271 0.0080317051 0.00041492433 -0.021956011 -599.60682 0 862300 -599.60682 -599.60682 -0.00016092677 0.0012016876 -0.0014644914 -0.0002199765 -599.60682 0 862400 -599.60682 -599.60682 -9.6423319e-06 0.00010007041 3.7536827e-05 -0.00016653423 -599.60682 0 862500 -599.60682 -599.60682 -2.5516574e-08 -3.5819676e-08 -2.6202506e-08 -1.452754e-08 -599.60682 0 862600 -599.60682 -599.60682 -1.3832946e-08 3.7467295e-08 -3.7140764e-08 -4.1825369e-08 -599.60682 0 862605 -599.60682 -599.60682 3.5887745e-08 1.9853808e-08 8.4411745e-08 3.3976837e-09 -599.60682 0 Loop time of 3.03385 on 1 procs for 1101 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.605182919 -599.606823634 -599.606823634 Force two-norm initial, final = 2.35642 1.47218e-10 Force max component initial, final = 1.58112 1.42807e-10 Final line search alpha, max atom move = 1 1.42807e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5071 | 2.5071 | 2.5071 | 0.0 | 82.64 Neigh | 0.15123 | 0.15123 | 0.15123 | 0.0 | 4.98 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 3.86 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.014036 | 0.014036 | 0.014036 | 0.0 | 0.46 Other | | 0.2442 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862605 -599.53588 -599.53588 202.89985 -919.13302 966.15595 561.67663 -599.53588 0 862700 -599.53746 -599.53746 5.0863735 13.354731 -2.7918058 4.6961952 -599.53746 0 862800 -599.53746 -599.53746 -0.44963181 -0.95931892 0.10777194 -0.49734845 -599.53746 0 862900 -599.53746 -599.53746 -0.034024419 0.064079194 -0.068943655 -0.097208795 -599.53746 0 863000 -599.53746 -599.53746 -0.1751423 -0.18690287 -0.13935016 -0.19917387 -599.53746 0 863100 -599.53746 -599.53746 0.018289476 -0.00059951716 0.014551697 0.040916248 -599.53746 0 863200 -599.53746 -599.53746 0.00031657869 0.00037063246 0.00031353477 0.00026556883 -599.53746 0 863300 -599.53746 -599.53746 1.2200581e-07 -2.8137385e-07 9.9611514e-07 -3.4872386e-07 -599.53746 0 863366 -599.53746 -599.53746 2.4058716e-08 2.9768476e-08 1.8478164e-08 2.392951e-08 -599.53746 0 Loop time of 2.06724 on 1 procs for 761 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.535878923 -599.537463671 -599.537463671 Force two-norm initial, final = 2.46186 1.68039e-10 Force max component initial, final = 1.63495 5.03916e-11 Final line search alpha, max atom move = 1 5.03916e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6165 | 1.6165 | 1.6165 | 0.0 | 78.19 Neigh | 0.1428 | 0.1428 | 0.1428 | 0.0 | 6.91 Comm | 0.097917 | 0.097917 | 0.097917 | 0.0 | 4.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.2091 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863366 -599.36504 -599.36504 523.15372 -815.85371 1013.3577 1371.9572 -599.36504 0 863400 -599.37158 -599.37158 35.010447 4.0082717 133.95782 -32.934748 -599.37158 0 863500 -599.37208 -599.37208 -7.8033599 -1.9941583 -3.7092353 -17.706686 -599.37208 0 863600 -599.3721 -599.3721 -2.9813681 -3.8262887 -0.42747004 -4.6903455 -599.3721 0 863700 -599.3721 -599.3721 -0.54039842 -0.73197964 2.8086314 -3.697847 -599.3721 0 863800 -599.3721 -599.3721 0.043969992 0.021800423 0.055687166 0.054422387 -599.3721 0 863855 -599.3721 -599.3721 0.028654764 0.0084308896 0.010424489 0.067108913 -599.3721 0 Loop time of 1.47924 on 1 procs for 489 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.365044907 -599.372097633 -599.372097633 Force two-norm initial, final = 3.25826 0.000141727 Force max component initial, final = 2.32181 0.000113565 Final line search alpha, max atom move = 1 0.000113565 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99613 | 0.99613 | 0.99613 | 0.0 | 67.34 Neigh | 0.3334 | 0.3334 | 0.3334 | 0.0 | 22.54 Comm | 0.035704 | 0.035704 | 0.035704 | 0.0 | 2.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.04 Other | | 0.1134 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52061 ave 52061 max 52061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52061 Ave neighs/atom = 448.802 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863855 -599.15277 -599.15277 672.08109 -678.1003 926.50841 1767.8352 -599.15277 0 863900 -599.16326 -599.16326 77.839168 200.32586 4.5346413 28.657 -599.16326 0 864000 -599.16382 -599.16382 -45.014401 22.577223 -68.990071 -88.630355 -599.16382 0 864100 -599.16384 -599.16384 -3.1675968 -12.243229 -1.2546662 3.995105 -599.16384 0 864200 -599.16384 -599.16384 0.88854272 0.78493246 0.52516911 1.3555266 -599.16384 0 864288 -599.16384 -599.16384 -0.0024061229 0.0085162699 0.0021681615 -0.0179028 -599.16384 0 Loop time of 1.28536 on 1 procs for 433 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.152773508 -599.163842755 -599.163842755 Force two-norm initial, final = 3.65299 5.84645e-05 Force max component initial, final = 2.99231 3.03014e-05 Final line search alpha, max atom move = 1 3.03014e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91561 | 0.91561 | 0.91561 | 0.0 | 71.23 Neigh | 0.21451 | 0.21451 | 0.21451 | 0.0 | 16.69 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 4.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.04 Other | | 0.09555 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864288 -598.94198 -598.94198 669.05893 -573.17245 783.69295 1796.6563 -598.94198 0 864300 -598.95094 -598.95094 -52.114957 -153.78788 1.8303514 -4.3873399 -598.95094 0 864400 -598.95312 -598.95312 33.789453 17.936514 45.646217 37.785629 -598.95312 0 864500 -598.95316 -598.95316 -7.9812209 -4.5058574 -25.252455 5.8146502 -598.95316 0 864600 -598.95316 -598.95316 -0.91136536 -2.2571066 -0.80583066 0.32884121 -598.95316 0 864700 -598.95316 -598.95316 -0.43319628 -0.12979598 -1.0263584 -0.14343449 -598.95316 0 864800 -598.95316 -598.95316 -0.1690826 -0.21880004 -0.018727366 -0.2697204 -598.95316 0 864900 -598.95316 -598.95316 -0.14590612 -0.058118186 -0.33719802 -0.042402149 -598.95316 0 865000 -598.95316 -598.95316 -0.090310804 -0.12048344 -0.020065831 -0.13038314 -598.95316 0 865050 -598.95316 -598.95316 -0.064671361 0.018513751 -0.08739129 -0.12513654 -598.95316 0 Loop time of 1.56998 on 1 procs for 762 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.941977732 -598.953158538 -598.953158538 Force two-norm initial, final = 3.54746 0.000260805 Force max component initial, final = 3.04182 0.000211851 Final line search alpha, max atom move = 1 0.000211851 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1764 | 1.1764 | 1.1764 | 0.0 | 74.93 Neigh | 0.21055 | 0.21055 | 0.21055 | 0.0 | 13.41 Comm | 0.051478 | 0.051478 | 0.051478 | 0.0 | 3.28 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.05 Other | | 0.1305 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 196 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865050 -598.75763 -598.75763 599.51945 -434.52419 642.42125 1590.6613 -598.75763 0 865100 -598.76611 -598.76611 -84.204948 -194.89487 -31.054038 -26.665939 -598.76611 0 865200 -598.76642 -598.76642 -76.618753 -69.401333 -41.287433 -119.16749 -598.76642 0 865300 -598.76643 -598.76643 -0.2391519 -1.2488739 -0.54812659 1.0795448 -598.76643 0 865400 -598.76643 -598.76643 -0.56173721 -0.25605109 -0.67295317 -0.75620735 -598.76643 0 865500 -598.76643 -598.76643 -0.81715959 -0.3554507 -1.2047102 -0.89131789 -598.76643 0 865600 -598.76643 -598.76643 -0.054556867 -0.061253159 -0.012115348 -0.090302094 -598.76643 0 865626 -598.76643 -598.76643 -0.0022543276 0.026326604 -0.011651812 -0.021437775 -598.76643 0 Loop time of 1.43865 on 1 procs for 576 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.757629618 -598.766427945 -598.766427945 Force two-norm initial, final = 3.07804 0.000104282 Force max component initial, final = 2.6937 4.45966e-05 Final line search alpha, max atom move = 1 4.45966e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97496 | 0.97496 | 0.97496 | 0.0 | 67.77 Neigh | 0.29746 | 0.29746 | 0.29746 | 0.0 | 20.68 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 3.62 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.1132 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 182 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865626 -598.61329 -598.61329 462.11763 -322.28657 463.53325 1245.1062 -598.61329 0 865700 -598.61864 -598.61864 7.508192 21.287187 -9.4470474 10.684436 -598.61864 0 865800 -598.61875 -598.61875 -0.64242589 0.36688791 -0.78917549 -1.5049901 -598.61875 0 865900 -598.61875 -598.61875 -0.91163045 -1.210571 -1.295059 -0.22926134 -598.61875 0 866000 -598.61875 -598.61875 -0.49437303 -0.016122412 0.30260839 -1.7696051 -598.61875 0 866100 -598.61875 -598.61875 0.23894731 0.39014606 0.28869838 0.037997494 -598.61875 0 866165 -598.61875 -598.61875 0.019352457 0.18042676 -0.028933295 -0.093436098 -598.61875 0 Loop time of 1.31867 on 1 procs for 539 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.613293982 -598.618754106 -598.618754106 Force two-norm initial, final = 2.38029 0.000374874 Force max component initial, final = 2.10898 0.000305681 Final line search alpha, max atom move = 1 0.000305681 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 78.12 Neigh | 0.15323 | 0.15323 | 0.15323 | 0.0 | 11.62 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 2.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.05 Other | | 0.0956 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866165 -598.51617 -598.51617 317.90349 -197.26415 302.90092 848.07369 -598.51617 0 866200 -598.51854 -598.51854 -74.515082 -115.68614 -118.82572 10.966617 -598.51854 0 866300 -598.5187 -598.5187 7.5262686 8.6947388 5.2942866 8.5897805 -598.5187 0 866400 -598.51871 -598.51871 0.37727666 1.9235079 -1.2221476 0.43046968 -598.51871 0 866500 -598.51871 -598.51871 -0.30978741 -0.70853441 -0.1042928 -0.11653503 -598.51871 0 866600 -598.51871 -598.51871 -0.022964646 -0.01913001 -0.029992872 -0.019771057 -598.51871 0 866700 -598.51871 -598.51871 -0.001580293 -0.0068997653 0.018607624 -0.016448738 -598.51871 0 866701 -598.51871 -598.51871 0.0021774124 0.007098644 -0.016966576 0.016400169 -598.51871 0 Loop time of 1.91448 on 1 procs for 536 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.516166464 -598.518707562 -598.518707562 Force two-norm initial, final = 1.60536 5.98143e-05 Force max component initial, final = 1.43673 2.87462e-05 Final line search alpha, max atom move = 1 2.87462e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5125 | 1.5125 | 1.5125 | 0.0 | 79.00 Neigh | 0.17803 | 0.17803 | 0.17803 | 0.0 | 9.30 Comm | 0.036543 | 0.036543 | 0.036543 | 0.0 | 1.91 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.03 Other | | 0.1866 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866701 -598.47011 -598.47011 153.04352 -105.45297 150.4063 414.17724 -598.47011 0 866800 -598.4707 -598.4707 -2.8533611 -3.9218922 -1.6186169 -3.0195741 -598.4707 0 866900 -598.47071 -598.47071 0.29264202 -0.93095294 1.4294284 0.37945058 -598.47071 0 867000 -598.47071 -598.47071 0.14738631 0.31732001 -0.03431485 0.15915376 -598.47071 0 867100 -598.47071 -598.47071 0.073819509 0.22629359 -0.12938753 0.12455247 -598.47071 0 867200 -598.47071 -598.47071 -0.077647127 -0.13477998 -0.032199095 -0.065962304 -598.47071 0 867300 -598.47071 -598.47071 -0.016934249 -0.026820514 -0.0026010642 -0.021381168 -598.47071 0 867330 -598.47071 -598.47071 -0.0019483115 -0.0027003382 -0.0016802263 -0.00146437 -598.47071 0 Loop time of 1.821 on 1 procs for 629 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.470106446 -598.470708222 -598.470708222 Force two-norm initial, final = 0.788301 6.00346e-06 Force max component initial, final = 0.701748 4.57558e-06 Final line search alpha, max atom move = 1 4.57558e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4219 | 1.4219 | 1.4219 | 0.0 | 78.08 Neigh | 0.10754 | 0.10754 | 0.10754 | 0.0 | 5.91 Comm | 0.070079 | 0.070079 | 0.070079 | 0.0 | 3.85 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.2206 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867330 -598.47573 -598.47573 -18.937098 -2.0954797 -14.965862 -39.749953 -598.47573 0 867400 -598.47573 -598.47573 -0.20588381 0.10168247 0.57203812 -1.291372 -598.47573 0 867500 -598.47573 -598.47573 -0.015912753 -0.0038319782 -0.008819033 -0.035087249 -598.47573 0 867600 -598.47573 -598.47573 -0.0093556576 -0.0074739114 -0.024024334 0.0034312727 -598.47573 0 867700 -598.47573 -598.47573 -0.0011392076 -0.0031064113 0.0010293517 -0.0013405633 -598.47573 0 867800 -598.47573 -598.47573 -3.9137239e-08 4.9122428e-08 -3.4767742e-08 -1.317664e-07 -598.47573 0 867817 -598.47573 -598.47573 -4.2110997e-08 -1.287874e-07 -1.8947664e-07 1.9193105e-07 -598.47573 0 Loop time of 1.17961 on 1 procs for 487 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.4757269 -598.475731676 -598.475731676 Force two-norm initial, final = 0.0736081 6.34469e-10 Force max component initial, final = 0.067353 3.25211e-10 Final line search alpha, max atom move = 1 3.25211e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 87.08 Neigh | 0.013645 | 0.013645 | 0.013645 | 0.0 | 1.16 Comm | 0.024257 | 0.024257 | 0.024257 | 0.0 | 2.06 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.04 Other | | 0.1138 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867817 -598.53304 -598.53304 -181.11256 100.97045 -165.4386 -478.86952 -598.53304 0 867900 -598.53383 -598.53383 0.8344871 -12.769379 2.7093321 12.563508 -598.53383 0 868000 -598.53385 -598.53385 -0.37397649 -0.58008359 -0.59273456 0.050888687 -598.53385 0 868100 -598.53385 -598.53385 0.12811032 -0.48153893 0.2558213 0.6100486 -598.53385 0 868200 -598.53385 -598.53385 0.29875317 0.81028353 -0.46019062 0.54616659 -598.53385 0 868300 -598.53385 -598.53385 0.0084566959 -0.035696155 0.043054871 0.018011371 -598.53385 0 868400 -598.53385 -598.53385 0.00063381446 0.0014671013 -0.00012519631 0.00055953837 -598.53385 0 868500 -598.53385 -598.53385 1.2558758e-05 9.2243401e-06 1.8970273e-05 9.4816625e-06 -598.53385 0 868600 -598.53385 -598.53385 1.4535266e-08 -8.8478096e-08 -2.5537358e-08 1.5762125e-07 -598.53385 0 868606 -598.53385 -598.53385 1.3914127e-09 1.2712654e-08 -6.3679687e-09 -2.1704477e-09 -598.53385 0 Loop time of 1.57712 on 1 procs for 789 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.533038918 -598.533850791 -598.533850791 Force two-norm initial, final = 0.898699 5.35573e-11 Force max component initial, final = 0.811399 2.15385e-11 Final line search alpha, max atom move = 1 2.15385e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 75.90 Neigh | 0.14731 | 0.14731 | 0.14731 | 0.0 | 9.34 Comm | 0.089389 | 0.089389 | 0.089389 | 0.0 | 5.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.1424 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52172 ave 52172 max 52172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52172 Ave neighs/atom = 449.759 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868606 -598.64042 -598.64042 -310.22159 242.08036 -307.6717 -865.07344 -598.64042 0 868700 -598.6432 -598.6432 -14.383705 -2.2705143 7.002286 -47.882885 -598.6432 0 868800 -598.64323 -598.64323 -2.0013957 2.3670878 -6.0724004 -2.2988746 -598.64323 0 868900 -598.64323 -598.64323 -0.24320437 -0.59641948 -0.51939199 0.38619836 -598.64323 0 869000 -598.64323 -598.64323 0.021850218 -0.0017780265 0.027642164 0.039686515 -598.64323 0 869100 -598.64323 -598.64323 -0.019288614 0.1046629 -0.058363408 -0.10416533 -598.64323 0 869200 -598.64323 -598.64323 -0.024630394 -0.030802703 0.0058043497 -0.048892828 -598.64323 0 869300 -598.64323 -598.64323 0.021634122 0.014279803 0.013535451 0.037087111 -598.64323 0 869400 -598.64323 -598.64323 -1.4753407e-09 -3.6392301e-06 -2.1094117e-06 5.7442158e-06 -598.64323 0 869495 -598.64323 -598.64323 -1.2999295e-07 -3.8624922e-07 -9.4501694e-07 9.4128732e-07 -598.64323 0 Loop time of 1.84982 on 1 procs for 889 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.640421073 -598.643232512 -598.643232512 Force two-norm initial, final = 1.65281 2.36527e-09 Force max component initial, final = 1.46568 1.60096e-09 Final line search alpha, max atom move = 1 1.60096e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 78.00 Neigh | 0.16633 | 0.16633 | 0.16633 | 0.0 | 8.99 Comm | 0.053864 | 0.053864 | 0.053864 | 0.0 | 2.91 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.1856 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52256 ave 52256 max 52256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52256 Ave neighs/atom = 450.483 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869495 -598.79375 -598.79375 -461.26833 306.75917 -456.65129 -1233.9129 -598.79375 0 869500 -598.79721 -598.79721 307.18447 1104.0945 470.96844 -653.50952 -598.79721 0 869600 -598.7994 -598.7994 -39.006243 -70.168833 20.601697 -67.451591 -598.7994 0 869700 -598.79949 -598.79949 0.49660163 1.8986761 1.8833949 -2.2922661 -598.79949 0 869800 -598.79949 -598.79949 0.526175 0.97339237 0.75380785 -0.14867521 -598.79949 0 869900 -598.79949 -598.79949 0.014449349 -0.41702632 0.37563073 0.084743637 -598.79949 0 869968 -598.79949 -598.79949 0.029924723 -0.067394586 0.078608483 0.078560272 -598.79949 0 Loop time of 1.31503 on 1 procs for 473 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.793751451 -598.799493626 -598.799493626 Force two-norm initial, final = 2.35077 0.000265494 Force max component initial, final = 2.09034 0.000133149 Final line search alpha, max atom move = 1 0.000133149 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8906 | 0.8906 | 0.8906 | 0.0 | 67.72 Neigh | 0.27849 | 0.27849 | 0.27849 | 0.0 | 21.18 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 3.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.04 Other | | 0.1015 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869968 -598.98436 -598.98436 -553.0427 425.34237 -592.38736 -1492.0831 -598.98436 0 870000 -598.99231 -598.99231 -104.45866 125.20583 -171.46066 -267.12115 -598.99231 0 870100 -598.99303 -598.99303 -24.261488 -67.351597 11.11382 -16.546688 -598.99303 0 870200 -598.99305 -598.99305 1.4091388 2.306699 1.3751959 0.54552157 -598.99305 0 870300 -598.99305 -598.99305 -0.88628251 0.21014424 -1.1750359 -1.6939559 -598.99305 0 870400 -598.99305 -598.99305 0.27682332 0.32692621 0.11957738 0.38396636 -598.99305 0 870500 -598.99306 -598.99306 0.039921983 0.035277178 0.01577339 0.06871538 -598.99306 0 870600 -598.99306 -598.99306 -0.0090863554 0.05711271 0.0074239822 -0.091795759 -598.99306 0 870650 -598.99306 -598.99306 0.078303454 0.055083703 0.066515718 0.11331094 -598.99306 0 Loop time of 1.2808 on 1 procs for 682 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.984361792 -598.993055018 -598.993055018 Force two-norm initial, final = 2.88901 0.000268133 Force max component initial, final = 2.52724 0.00019193 Final line search alpha, max atom move = 1 0.00019193 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95445 | 0.95445 | 0.95445 | 0.0 | 74.52 Neigh | 0.17436 | 0.17436 | 0.17436 | 0.0 | 13.61 Comm | 0.045047 | 0.045047 | 0.045047 | 0.0 | 3.52 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.106 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 173 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870650 -599.19645 -599.19645 -615.18684 535.67134 -724.76028 -1656.4716 -599.19645 0 870700 -599.20661 -599.20661 -24.959425 -65.923757 -4.402552 -4.5519671 -599.20661 0 870800 -599.20711 -599.20711 2.6014816 -0.14731428 4.7805835 3.1711756 -599.20711 0 870900 -599.20712 -599.20712 2.9814594 3.0485828 7.2457975 -1.350002 -599.20712 0 871000 -599.20712 -599.20712 1.5657003 0.99092281 2.1346074 1.5715706 -599.20712 0 871100 -599.20712 -599.20712 0.027622427 0.35869361 -0.26810977 -0.0077165652 -599.20712 0 871200 -599.20712 -599.20712 -0.067409784 -0.65005924 0.61129849 -0.1634686 -599.20712 0 871300 -599.20712 -599.20712 0.071747933 0.04686497 0.094052825 0.074326005 -599.20712 0 871345 -599.20712 -599.20712 0.03487845 0.02598172 0.11852018 -0.039866554 -599.20712 0 Loop time of 1.33332 on 1 procs for 695 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.196449072 -599.207117698 -599.207117698 Force two-norm initial, final = 3.27452 0.000233747 Force max component initial, final = 2.80506 0.000200672 Final line search alpha, max atom move = 1 0.000200672 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87916 | 0.87916 | 0.87916 | 0.0 | 65.94 Neigh | 0.27331 | 0.27331 | 0.27331 | 0.0 | 20.50 Comm | 0.062783 | 0.062783 | 0.062783 | 0.0 | 4.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1172 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 194 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871345 -599.40342 -599.40342 -590.99289 652.86969 -839.93799 -1585.9104 -599.40342 0 871400 -599.41299 -599.41299 -21.311162 -48.574498 2.6198793 -17.978867 -599.41299 0 871500 -599.41337 -599.41337 13.492885 22.437402 -4.1711484 22.212403 -599.41337 0 871600 -599.41338 -599.41338 -1.2050119 2.0044962 -3.5167405 -2.1027914 -599.41338 0 871700 -599.41338 -599.41338 -3.9843069 -5.1648156 -3.8767339 -2.9113711 -599.41338 0 871800 -599.41338 -599.41338 0.013463983 0.066862325 0.0058040076 -0.032274383 -599.41338 0 871900 -599.41338 -599.41338 -0.089880623 -0.307163 0.32767305 -0.29015192 -599.41338 0 872000 -599.41338 -599.41338 -0.047715672 -0.038219038 -0.10337511 -0.0015528715 -599.41338 0 872100 -599.41338 -599.41338 0.10366163 0.022016233 0.13305195 0.15591671 -599.41338 0 872165 -599.41338 -599.41338 -0.0045161269 0.00011663325 -0.0090585435 -0.0046064703 -599.41338 0 Loop time of 1.94693 on 1 procs for 820 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.403420672 -599.413380427 -599.413380427 Force two-norm initial, final = 3.30755 1.75738e-05 Force max component initial, final = 2.68493 1.53347e-05 Final line search alpha, max atom move = 1 1.53347e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2796 | 1.2796 | 1.2796 | 0.0 | 65.72 Neigh | 0.41774 | 0.41774 | 0.41774 | 0.0 | 21.46 Comm | 0.086694 | 0.086694 | 0.086694 | 0.0 | 4.45 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.04 Other | | 0.1619 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 222 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872165 -599.5625 -599.5625 -436.15115 785.4009 -916.43296 -1177.4214 -599.5625 0 872200 -599.56788 -599.56788 -14.920104 -131.34651 -22.019417 108.60561 -599.56788 0 872300 -599.56832 -599.56832 11.406853 20.869769 1.770851 11.579938 -599.56832 0 872400 -599.56834 -599.56834 1.3055951 1.9909118 -2.5370451 4.4629186 -599.56834 0 872500 -599.56834 -599.56834 0.48582791 2.3243507 -1.0082104 0.14134349 -599.56834 0 872600 -599.56834 -599.56834 0.31600826 0.62847361 0.57510638 -0.2555552 -599.56834 0 872700 -599.56834 -599.56834 0.18587409 0.29627305 0.1939553 0.067393924 -599.56834 0 872800 -599.56834 -599.56834 0.17224228 0.33578545 0.20149576 -0.020554383 -599.56834 0 872900 -599.56834 -599.56834 -0.11008728 0.0090844058 -0.24536082 -0.093985424 -599.56834 0 873000 -599.56834 -599.56834 -0.0049201896 -0.00642079 -0.0019511731 -0.0063886057 -599.56834 0 873100 -599.56834 -599.56834 -0.0019483209 -0.0045721295 0.00098713475 -0.0022599678 -599.56834 0 873200 -599.56834 -599.56834 -0.00038113357 0.00060783419 -0.0011469002 -0.0006043347 -599.56834 0 873300 -599.56834 -599.56834 5.0115503e-08 4.8534389e-08 3.8551769e-08 6.3260349e-08 -599.56834 0 873392 -599.56834 -599.56834 1.3069383e-08 3.6076286e-09 1.4011649e-08 2.1588872e-08 -599.56834 0 Loop time of 2.10681 on 1 procs for 1227 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.562499967 -599.568336175 -599.568336175 Force two-norm initial, final = 2.90288 5.29325e-11 Force max component initial, final = 1.99291 3.65434e-11 Final line search alpha, max atom move = 1 3.65434e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6627 | 1.6627 | 1.6627 | 0.0 | 78.92 Neigh | 0.1748 | 0.1748 | 0.1748 | 0.0 | 8.30 Comm | 0.084247 | 0.084247 | 0.084247 | 0.0 | 4.00 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.06 Other | | 0.1834 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873392 -599.61772 -599.61772 -140.35699 903.6384 -930.03628 -394.67308 -599.61772 0 873400 -599.61853 -599.61853 -25.711378 -36.324589 -27.503803 -13.305743 -599.61853 0 873500 -599.61873 -599.61873 -2.4253623 -4.3925743 -0.5172024 -2.3663102 -599.61873 0 873600 -599.61873 -599.61873 0.39385474 -0.065660322 0.48226469 0.76495985 -599.61873 0 873700 -599.61873 -599.61873 -0.042700813 -0.39219526 0.12054003 0.1435528 -599.61873 0 873800 -599.61873 -599.61873 0.024123127 -0.047835261 0.088146188 0.032058453 -599.61873 0 873900 -599.61873 -599.61873 0.0074447122 0.011920619 0.003346993 0.0070665242 -599.61873 0 874000 -599.61873 -599.61873 0.00051724139 0.0016303197 0.00058399757 -0.00066259313 -599.61873 0 874100 -599.61873 -599.61873 0.00014956002 0.00012100924 -0.0010472358 0.0013749067 -599.61873 0 874187 -599.61873 -599.61873 -1.8014909e-05 1.0617392e-05 3.5294869e-06 -6.8191607e-05 -599.61873 0 Loop time of 1.44886 on 1 procs for 795 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.617723696 -599.618731284 -599.618731284 Force two-norm initial, final = 2.30088 1.17354e-07 Force max component initial, final = 1.57393 1.15405e-07 Final line search alpha, max atom move = 1 1.15405e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 77.94 Neigh | 0.12806 | 0.12806 | 0.12806 | 0.0 | 8.84 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 3.08 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1458 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874187 -599.51595 -599.51595 302.34966 972.15927 -860.31178 795.20149 -599.51595 0 874200 -599.5182 -599.5182 -17.523011 -26.261615 -2.0816955 -24.225723 -599.5182 0 874300 -599.51865 -599.51865 1.1806435 6.5707863 -2.9521563 -0.076699427 -599.51865 0 874400 -599.51866 -599.51866 0.13676702 -2.3589279 2.7935469 -0.024317999 -599.51866 0 874500 -599.51866 -599.51866 -0.13583175 -0.0032083815 -0.33325802 -0.071028841 -599.51866 0 874600 -599.51866 -599.51866 -0.089973452 -0.10322266 -0.056043894 -0.11065381 -599.51866 0 874700 -599.51866 -599.51866 0.0042915742 0.0077729688 0.0023523436 0.0027494103 -599.51866 0 874800 -599.51866 -599.51866 2.3047646e-06 -1.407773e-05 -7.0380356e-05 9.137238e-05 -599.51866 0 874900 -599.51866 -599.51866 4.9063682e-06 7.4437116e-05 9.5012798e-05 -0.00015473081 -599.51866 0 874961 -599.51866 -599.51866 2.1467089e-07 3.5266608e-07 1.0659366e-07 1.8475295e-07 -599.51866 0 Loop time of 2.55621 on 1 procs for 774 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.515954545 -599.51866283 -599.51866283 Force two-norm initial, final = 2.60137 1.15882e-09 Force max component initial, final = 1.64514 5.96731e-10 Final line search alpha, max atom move = 1 5.96731e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9566 | 1.9566 | 1.9566 | 0.0 | 76.54 Neigh | 0.21046 | 0.21046 | 0.21046 | 0.0 | 8.23 Comm | 0.098349 | 0.098349 | 0.098349 | 0.0 | 3.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.03 Other | | 0.2897 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874961 -599.2374 -599.2374 812.93623 939.22927 -717.02362 2216.603 -599.2374 0 875000 -599.25375 -599.25375 -17.983557 -12.84073 -36.434797 -4.6751425 -599.25375 0 875100 -599.25487 -599.25487 -12.40616 -10.849095 13.826278 -40.195665 -599.25487 0 875200 -599.25489 -599.25489 2.8795768 4.9976228 0.71236782 2.9287399 -599.25489 0 875300 -599.2549 -599.2549 -0.66213114 -1.2664961 -1.7058673 0.98596996 -599.2549 0 875400 -599.2549 -599.2549 0.24112672 0.53111878 0.2432148 -0.050953422 -599.2549 0 875500 -599.2549 -599.2549 -0.051771972 0.18611694 -0.030455506 -0.31097734 -599.2549 0 875600 -599.2549 -599.2549 0.20276138 0.2340465 0.20110566 0.17313197 -599.2549 0 875700 -599.2549 -599.2549 0.053993539 0.021616874 0.056355182 0.084008562 -599.2549 0 875739 -599.2549 -599.2549 -0.0022816796 -0.0072182292 -0.072154385 0.072527576 -599.2549 0 Loop time of 1.78055 on 1 procs for 778 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.237397139 -599.254896198 -599.254896198 Force two-norm initial, final = 4.36789 0.000176439 Force max component initial, final = 3.75144 0.000122737 Final line search alpha, max atom move = 1 0.000122737 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 63.85 Neigh | 0.39822 | 0.39822 | 0.39822 | 0.0 | 22.37 Comm | 0.081596 | 0.081596 | 0.081596 | 0.0 | 4.58 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.1629 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875739 -598.8159 -598.8159 1287.6231 814.13453 -516.17253 3564.9073 -598.8159 0 875800 -598.8561 -598.8561 16.915183 32.494446 30.009176 -11.758072 -598.8561 0 875900 -598.85745 -598.85745 16.538285 36.288639 -2.6742439 16.000461 -598.85745 0 876000 -598.85746 -598.85746 -0.90244436 -1.3475819 -0.50078971 -0.85896145 -598.85746 0 876100 -598.85746 -598.85746 1.0885316 2.1155888 0.25280799 0.89719802 -598.85746 0 876200 -598.85746 -598.85746 0.011824988 -0.0025820523 0.034894075 0.003162942 -598.85746 0 876300 -598.85746 -598.85746 3.4596852e-05 0.00029149453 -0.0003788989 0.00019119493 -598.85746 0 876400 -598.85746 -598.85746 4.167999e-07 -6.0344738e-06 1.1316389e-05 -4.0315153e-06 -598.85746 0 876413 -598.85746 -598.85746 5.2375491e-08 1.480666e-07 -2.1309069e-07 2.2215056e-07 -598.85746 0 Loop time of 1.55382 on 1 procs for 674 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.815900503 -598.857459377 -598.857459377 Force two-norm initial, final = 6.45007 7.62621e-10 Force max component initial, final = 6.03501 3.76034e-10 Final line search alpha, max atom move = 1 3.76034e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1709 | 1.1709 | 1.1709 | 0.0 | 75.36 Neigh | 0.17184 | 0.17184 | 0.17184 | 0.0 | 11.06 Comm | 0.045144 | 0.045144 | 0.045144 | 0.0 | 2.91 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.165 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 173 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876413 -598.31953 -598.31953 1589.2709 597.60199 -341.06855 4511.2791 -598.31953 0 876500 -598.38156 -598.38156 -44.220904 -100.3408 18.874151 -51.19606 -598.38156 0 876600 -598.38191 -598.38191 -2.8286263 -13.171648 -15.255879 19.941649 -598.38191 0 876700 -598.38194 -598.38194 -0.55506749 -9.5383982 -21.736582 29.609778 -598.38194 0 876800 -598.38195 -598.38195 -0.44169278 -1.4822345 0.3428265 -0.18567032 -598.38195 0 876900 -598.38195 -598.38195 -0.050775633 -0.32193295 -0.31037059 0.47997664 -598.38195 0 877000 -598.38195 -598.38195 0.00026160874 0.0016459464 0.00012167577 -0.000982796 -598.38195 0 877044 -598.38195 -598.38195 0.0010137872 0.0018759452 0.0013796771 -0.00021426083 -598.38195 0 Loop time of 2.00017 on 1 procs for 631 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.319525912 -598.381949941 -598.381949941 Force two-norm initial, final = 7.97662 4.35434e-06 Force max component initial, final = 7.64047 3.1792e-06 Final line search alpha, max atom move = 1 3.1792e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 63.21 Neigh | 0.48617 | 0.48617 | 0.48617 | 0.0 | 24.31 Comm | 0.085462 | 0.085462 | 0.085462 | 0.0 | 4.27 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.1634 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 243 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877044 -597.81132 -597.81132 1686.5387 374.97516 -206.42597 4891.067 -597.81132 0 877100 -597.87985 -597.87985 -28.099561 49.033302 -114.13508 -19.1969 -597.87985 0 877200 -597.88276 -597.88276 -18.504406 -26.405252 -3.5014331 -25.606533 -597.88276 0 877300 -597.88283 -597.88283 3.8334096 2.8992865 5.7967074 2.804235 -597.88283 0 877400 -597.88284 -597.88284 0.42561707 0.81097036 0.53606835 -0.070187498 -597.88284 0 877500 -597.88284 -597.88284 0.32617091 -0.63637251 -0.12846407 1.7433493 -597.88284 0 877600 -597.88284 -597.88284 -0.2975671 0.069328753 -0.030672972 -0.93135708 -597.88284 0 877625 -597.88284 -597.88284 0.08237845 0.023281578 0.28050082 -0.05664705 -597.88284 0 Loop time of 1.47964 on 1 procs for 581 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.811315463 -597.882836374 -597.882836374 Force two-norm initial, final = 8.58682 0.000573913 Force max component initial, final = 8.2883 0.000475614 Final line search alpha, max atom move = 1 0.000475614 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9447 | 0.9447 | 0.9447 | 0.0 | 63.85 Neigh | 0.3456 | 0.3456 | 0.3456 | 0.0 | 23.36 Comm | 0.059553 | 0.059553 | 0.059553 | 0.0 | 4.02 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.129 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877625 -597.32975 -597.32975 1632.1212 135.1223 -111.83321 4873.0745 -597.32975 0 877700 -597.3984 -597.3984 21.78007 61.516187 -17.978967 21.80299 -597.3984 0 877800 -597.39961 -597.39961 -44.431866 -66.264875 -42.477809 -24.552913 -597.39961 0 877900 -597.39966 -597.39966 -0.14983214 4.5085709 -4.1043356 -0.85373178 -597.39966 0 878000 -597.39967 -597.39967 4.6175294 0.68100019 -1.3899011 14.561489 -597.39967 0 878100 -597.39967 -597.39967 0.69871611 0.044960023 3.4830432 -1.4318549 -597.39967 0 878200 -597.39967 -597.39967 0.04167049 -0.06002636 0.077533086 0.10750475 -597.39967 0 878300 -597.39967 -597.39967 0.68311939 1.297525 0.22695316 0.52487998 -597.39967 0 878400 -597.39967 -597.39967 0.02350052 -0.027411898 0.065720108 0.032193348 -597.39967 0 878500 -597.39967 -597.39967 0.023275298 0.044733007 0.083086281 -0.057993393 -597.39967 0 878600 -597.39967 -597.39967 0.003393881 0.0026825839 0.0022456724 0.0052533866 -597.39967 0 878700 -597.39967 -597.39967 0.00023391595 0.0002284745 0.00050322031 -2.9946969e-05 -597.39967 0 878800 -597.39967 -597.39967 -4.8843959e-06 -8.8877958e-06 2.2737813e-06 -8.0391732e-06 -597.39967 0 878868 -597.39967 -597.39967 -5.9278242e-09 -1.6023309e-08 -1.2434826e-09 -5.1668107e-10 -597.39967 0 Loop time of 3.66474 on 1 procs for 1243 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.329751543 -597.399672985 -597.399672985 Force two-norm initial, final = 8.52838 4.50131e-11 Force max component initial, final = 8.2629 2.71898e-11 Final line search alpha, max atom move = 1 2.71898e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.491 | 2.491 | 2.491 | 0.0 | 67.97 Neigh | 0.6908 | 0.6908 | 0.6908 | 0.0 | 18.85 Comm | 0.15371 | 0.15371 | 0.15371 | 0.0 | 4.19 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.04 Other | | 0.3276 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 320 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878868 -596.89385 -596.89385 1523.297 7.5770525 -48.763688 4611.0777 -596.89385 0 878900 -596.95115 -596.95115 285.71866 292.26256 514.20586 50.687566 -596.95115 0 879000 -596.95519 -596.95519 -24.340849 -23.605767 -16.498491 -32.918289 -596.95519 0 879100 -596.95533 -596.95533 -3.8096189 -16.249599 7.2461496 -2.4254073 -596.95533 0 879200 -596.95534 -596.95534 -4.8636543 -1.7903553 -2.6237642 -10.176843 -596.95534 0 879300 -596.95534 -596.95534 0.67908412 0.77117131 0.95040772 0.31567333 -596.95534 0 879400 -596.95534 -596.95534 -0.10870185 0.025839772 -0.27185122 -0.080094096 -596.95534 0 879500 -596.95534 -596.95534 -0.029796415 -0.0037550984 -0.030541498 -0.055092648 -596.95534 0 879600 -596.95534 -596.95534 1.8444208e-05 -0.00011694244 -0.00013046776 0.00030274283 -596.95534 0 879700 -596.95534 -596.95534 4.1287067e-07 -4.2427798e-07 1.223111e-06 4.3977898e-07 -596.95534 0 879800 -596.95534 -596.95534 1.8396519e-08 3.8609469e-09 3.7655223e-08 1.3673386e-08 -596.95534 0 879900 -596.95534 -596.95534 2.6190293e-08 4.7515853e-08 6.9095768e-08 -3.8040741e-08 -596.95534 0 879965 -596.95534 -596.95534 1.1490697e-08 1.928323e-09 4.3204397e-09 2.8223327e-08 -596.95534 0 Loop time of 2.02028 on 1 procs for 1097 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.893846698 -596.955342675 -596.955342675 Force two-norm initial, final = 8.06165 4.955e-11 Force max component initial, final = 7.82356 4.78842e-11 Final line search alpha, max atom move = 1 4.78842e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 73.88 Neigh | 0.29314 | 0.29314 | 0.29314 | 0.0 | 14.51 Comm | 0.068209 | 0.068209 | 0.068209 | 0.0 | 3.38 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.06 Other | | 0.1649 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 235 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879965 -596.51002 -596.51002 1367.7576 -79.262376 -14.033434 4196.5686 -596.51002 0 880000 -596.55763 -596.55763 37.588322 248.53973 -81.104631 -54.670128 -596.55763 0 880100 -596.56041 -596.56041 -12.530786 -17.409454 0.15974738 -20.342652 -596.56041 0 880200 -596.56065 -596.56065 -8.4113283 -13.580394 -1.016537 -10.637054 -596.56065 0 880300 -596.56066 -596.56066 0.17036411 -0.068478597 1.9649044 -1.3853335 -596.56066 0 880400 -596.56066 -596.56066 -0.28433476 -0.24418929 -0.36988795 -0.23892704 -596.56066 0 880500 -596.56066 -596.56066 -0.10804967 -0.085946752 -0.15203625 -0.086166017 -596.56066 0 880600 -596.56066 -596.56066 -0.080055703 -0.15190367 -0.021566548 -0.066696892 -596.56066 0 880700 -596.56066 -596.56066 -0.0067882236 -0.0069378226 0.0013911863 -0.014818034 -596.56066 0 880800 -596.56066 -596.56066 0.0024834597 0.003187629 0.0019786796 0.0022840705 -596.56066 0 880825 -596.56066 -596.56066 1.2503085e-05 0.00011789267 -3.8986025e-05 -4.1397391e-05 -596.56066 0 Loop time of 1.74013 on 1 procs for 860 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.510018809 -596.560658266 -596.560658266 Force two-norm initial, final = 7.33443 2.33605e-07 Force max component initial, final = 7.12458 2.0028e-07 Final line search alpha, max atom move = 1 2.0028e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 66.89 Neigh | 0.32244 | 0.32244 | 0.32244 | 0.0 | 18.53 Comm | 0.086258 | 0.086258 | 0.086258 | 0.0 | 4.96 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.1663 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 246 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880825 -596.53061 -596.53061 93.223985 22.214392 -34.412903 291.87046 -596.53061 0 880900 -596.53088 -596.53088 11.417116 -7.3391359 23.020218 18.570265 -596.53088 0 881000 -596.53089 -596.53089 -0.47558979 -0.71490946 -0.11578172 -0.5960782 -596.53089 0 881100 -596.53089 -596.53089 0.013304395 0.12047082 -0.031827676 -0.04872996 -596.53089 0 881200 -596.53089 -596.53089 0.00063948381 0.0029700643 0.0035421347 -0.0045937476 -596.53089 0 881273 -596.53089 -596.53089 -0.0010095263 0.0013591943 -0.0055111177 0.0011233444 -596.53089 0 Loop time of 1.21462 on 1 procs for 448 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.530610581 -596.530889042 -596.530889042 Force two-norm initial, final = 0.51468 1.03418e-05 Force max component initial, final = 0.495797 9.36212e-06 Final line search alpha, max atom move = 1 9.36212e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96491 | 0.96491 | 0.96491 | 0.0 | 79.44 Neigh | 0.087897 | 0.087897 | 0.087897 | 0.0 | 7.24 Comm | 0.04503 | 0.04503 | 0.04503 | 0.0 | 3.71 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.04 Other | | 0.1162 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881273 -596.15077 -596.15077 1189.1559 -131.64872 -4.121948 3703.2385 -596.15077 0 881300 -596.18669 -596.18669 -409.02647 -779.47095 -316.07254 -131.53593 -596.18669 0 881400 -596.18998 -596.18998 5.0217459 -0.23016842 -0.084530258 15.379936 -596.18998 0 881500 -596.1901 -596.1901 -0.54620469 -1.0258866 -0.70918826 0.096460743 -596.1901 0 881600 -596.1901 -596.1901 -0.0082470622 -0.1339899 -0.075842264 0.18509097 -596.1901 0 881700 -596.1901 -596.1901 0.0075155134 0.020425964 0.053058085 -0.050937508 -596.1901 0 881764 -596.1901 -596.1901 -0.11269766 -0.074406921 -0.099531537 -0.16415453 -596.1901 0 Loop time of 2.08767 on 1 procs for 491 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.150774319 -596.190102088 -596.190102088 Force two-norm initial, final = 6.47256 0.000430764 Force max component initial, final = 6.29092 0.000278857 Final line search alpha, max atom move = 1 0.000278857 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 62.49 Neigh | 0.51469 | 0.51469 | 0.51469 | 0.0 | 24.65 Comm | 0.043347 | 0.043347 | 0.043347 | 0.0 | 2.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.03 Other | | 0.2243 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 212 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881764 -595.87364 -595.87364 995.5251 -170.07634 6.1671533 3150.4845 -595.87364 0 881800 -595.90029 -595.90029 -95.111541 -227.23682 237.60452 -295.70232 -595.90029 0 881900 -595.90238 -595.90238 11.92502 -33.556981 -0.59375799 69.925799 -595.90238 0 882000 -595.90246 -595.90246 -5.6568602 -0.75797991 -12.134273 -4.0783273 -595.90246 0 882100 -595.90246 -595.90246 -0.3496845 -0.32034565 -0.38607945 -0.3426284 -595.90246 0 882200 -595.90246 -595.90246 0.016309984 0.059758473 0.06507583 -0.07590435 -595.90246 0 882300 -595.90246 -595.90246 0.0072132195 -0.016428774 0.0075205507 0.030547882 -595.90246 0 882400 -595.90246 -595.90246 0.011748716 0.033192313 0.014957602 -0.012903769 -595.90246 0 882500 -595.90246 -595.90246 -0.00024800052 0.003767853 -0.009178977 0.0046671224 -595.90246 0 882600 -595.90246 -595.90246 5.1986545e-05 0.00057089238 2.3634869e-05 -0.00043856761 -595.90246 0 882700 -595.90246 -595.90246 -6.0721765e-08 -7.1559923e-10 -7.1088777e-06 6.927428e-06 -595.90246 0 882782 -595.90246 -595.90246 -8.4405634e-07 -1.1022735e-06 -1.0315023e-06 -3.9839322e-07 -595.90246 0 Loop time of 2.84726 on 1 procs for 1018 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.87364483 -595.90246143 -595.90246143 Force two-norm initial, final = 5.51068 2.66092e-09 Force max component initial, final = 5.35469 1.8744e-09 Final line search alpha, max atom move = 1 1.8744e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0902 | 2.0902 | 2.0902 | 0.0 | 73.41 Neigh | 0.44429 | 0.44429 | 0.44429 | 0.0 | 15.60 Comm | 0.098943 | 0.098943 | 0.098943 | 0.0 | 3.48 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.04 Other | | 0.2125 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882782 -595.64555 -595.64555 809.11885 -185.21177 3.770898 2608.7974 -595.64555 0 882800 -595.66264 -595.66264 -115.46228 -161.20934 -155.66931 -29.508181 -595.66264 0 882900 -595.6653 -595.6653 -7.2708638 -9.8567081 1.0558349 -13.011718 -595.6653 0 883000 -595.66554 -595.66554 0.62662447 1.0721877 0.20304464 0.60464109 -595.66554 0 883100 -595.66554 -595.66554 -0.067725042 0.069346876 -0.13687472 -0.13564728 -595.66554 0 883200 -595.66554 -595.66554 -0.14725675 -1.3941969 0.6187866 0.33364008 -595.66554 0 883265 -595.66554 -595.66554 -0.072429026 -0.068657915 0.00024145321 -0.14887062 -595.66554 0 Loop time of 1.76869 on 1 procs for 483 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.645545793 -595.665540519 -595.665540519 Force two-norm initial, final = 4.56739 0.000285937 Force max component initial, final = 4.43601 0.00025314 Final line search alpha, max atom move = 1 0.00025314 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 70.66 Neigh | 0.3215 | 0.3215 | 0.3215 | 0.0 | 18.18 Comm | 0.064099 | 0.064099 | 0.064099 | 0.0 | 3.62 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.03 Other | | 0.1327 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883265 -595.46388 -595.46388 645.782 -166.8995 17.730382 2086.5151 -595.46388 0 883300 -595.47607 -595.47607 -12.481741 30.546651 42.370742 -110.36262 -595.47607 0 883400 -595.47676 -595.47676 -20.812664 -80.696551 -30.244254 48.502815 -595.47676 0 883500 -595.47683 -595.47683 -4.435745 7.7758455 -9.9948858 -11.088195 -595.47683 0 883600 -595.47684 -595.47684 1.1251672 3.4651626 2.5304614 -2.6201224 -595.47684 0 883700 -595.47684 -595.47684 0.015460162 0.049036136 0.23708849 -0.23974414 -595.47684 0 883800 -595.47684 -595.47684 -0.002058496 -0.013523252 0.014308509 -0.0069607452 -595.47684 0 883900 -595.47684 -595.47684 -2.288156e-05 -5.7953385e-05 -3.7953656e-05 2.7262361e-05 -595.47684 0 884000 -595.47684 -595.47684 3.672769e-06 2.576951e-06 2.9228952e-06 5.5184607e-06 -595.47684 0 884066 -595.47684 -595.47684 -9.3212543e-09 1.8128686e-09 -1.2637367e-08 -1.7139264e-08 -595.47684 0 Loop time of 2.02463 on 1 procs for 801 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.463875459 -595.476836472 -595.476836472 Force two-norm initial, final = 3.65516 4.17781e-11 Force max component initial, final = 3.54926 2.91549e-11 Final line search alpha, max atom move = 1 2.91549e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 66.11 Neigh | 0.45564 | 0.45564 | 0.45564 | 0.0 | 22.50 Comm | 0.063259 | 0.063259 | 0.063259 | 0.0 | 3.12 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.04 Other | | 0.1662 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51837 ave 51837 max 51837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51837 Ave neighs/atom = 446.871 Neighbor list builds = 254 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884066 -595.326 -595.326 492.16722 -124.32503 14.375031 1586.4517 -595.326 0 884100 -595.33288 -595.33288 14.61492 -15.059624 55.449409 3.4549756 -595.33288 0 884200 -595.33356 -595.33356 5.6712285 10.128047 -19.493197 26.378835 -595.33356 0 884300 -595.33359 -595.33359 -0.73136402 0.78612809 -0.48511968 -2.4951005 -595.33359 0 884400 -595.33359 -595.33359 -0.30183909 -0.03940506 -0.33654486 -0.52956734 -595.33359 0 884500 -595.33359 -595.33359 0.51923175 1.0758003 0.53169795 -0.049802982 -595.33359 0 884600 -595.33359 -595.33359 -0.00069108833 -0.0055024021 -0.015689108 0.019118245 -595.33359 0 884628 -595.33359 -595.33359 0.005810172 -0.052623622 0.052009043 0.018045095 -595.33359 0 Loop time of 1.19813 on 1 procs for 562 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.326003671 -595.333589043 -595.333589043 Force two-norm initial, final = 2.77842 0.000142932 Force max component initial, final = 2.69947 8.95665e-05 Final line search alpha, max atom move = 1 8.95665e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85 | 0.85 | 0.85 | 0.0 | 70.94 Neigh | 0.19619 | 0.19619 | 0.19619 | 0.0 | 16.37 Comm | 0.055765 | 0.055765 | 0.055765 | 0.0 | 4.65 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.013798 | 0.013798 | 0.013798 | 0.0 | 1.15 Other | | 0.08224 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884628 -595.22994 -595.22994 327.05182 -107.72146 1.1218409 1087.7551 -595.22994 0 884700 -595.23358 -595.23358 9.6401905 2.5650278 16.39846 9.9570837 -595.23358 0 884800 -595.23362 -595.23362 0.048681934 0.12199786 0.39730567 -0.37325773 -595.23362 0 884900 -595.23362 -595.23362 0.026562763 -0.47747644 0.71135474 -0.15419001 -595.23362 0 885000 -595.23362 -595.23362 0.058117143 -0.22456802 0.14589784 0.2530216 -595.23362 0 885100 -595.23362 -595.23362 -0.54604693 -0.31253649 -0.65277567 -0.67282864 -595.23362 0 885200 -595.23362 -595.23362 -0.012506768 -0.0077852547 -0.010670978 -0.019064073 -595.23362 0 885213 -595.23362 -595.23362 0.0035912022 0.0089543508 0.010950092 -0.0091308366 -595.23362 0 Loop time of 1.00747 on 1 procs for 585 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.229944988 -595.23362157 -595.23362157 Force two-norm initial, final = 1.90915 3.4225e-05 Force max component initial, final = 1.85135 1.86397e-05 Final line search alpha, max atom move = 1 1.86397e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71804 | 0.71804 | 0.71804 | 0.0 | 71.27 Neigh | 0.17307 | 0.17307 | 0.17307 | 0.0 | 17.18 Comm | 0.035015 | 0.035015 | 0.035015 | 0.0 | 3.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.06 Other | | 0.0806 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885213 -595.17456 -595.17456 185.88722 -57.672852 -3.7687972 619.10331 -595.17456 0 885300 -595.17578 -595.17578 -5.0060302 1.0366876 -18.706229 2.6514504 -595.17578 0 885400 -595.17579 -595.17579 -0.34980463 0.39579463 -0.61756193 -0.82764659 -595.17579 0 885500 -595.17579 -595.17579 -0.049828457 0.013471664 0.028833079 -0.19179011 -595.17579 0 885600 -595.17579 -595.17579 -0.036206427 -0.044425855 -0.027186956 -0.03700647 -595.17579 0 885700 -595.17579 -595.17579 -0.0015730915 -0.0018635705 -0.0051924246 0.0023367205 -595.17579 0 885800 -595.17579 -595.17579 -0.0003168937 -0.00017018244 -0.00033654475 -0.00044395392 -595.17579 0 885900 -595.17579 -595.17579 -2.0995457e-06 -1.8098236e-06 -2.3186761e-06 -2.1701375e-06 -595.17579 0 886000 -595.17579 -595.17579 -1.5473729e-08 -8.4487562e-08 -8.9122809e-09 4.6978654e-08 -595.17579 0 886022 -595.17579 -595.17579 2.0014748e-09 4.3039871e-09 8.668577e-09 -6.9681397e-09 -595.17579 0 Loop time of 1.46734 on 1 procs for 809 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.174562903 -595.175794321 -595.175794321 Force two-norm initial, final = 1.08671 3.62325e-11 Force max component initial, final = 1.05388 1.47576e-11 Final line search alpha, max atom move = 1 1.47576e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 79.07 Neigh | 0.13552 | 0.13552 | 0.13552 | 0.0 | 9.24 Comm | 0.048557 | 0.048557 | 0.048557 | 0.0 | 3.31 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.1219 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886022 -595.15877 -595.15877 62.148725 2.9689489 -5.3288656 188.80609 -595.15877 0 886100 -595.15888 -595.15888 0.21529189 1.5950177 0.12223774 -1.0713798 -595.15888 0 886200 -595.15888 -595.15888 -0.29372892 -0.75776985 0.49192424 -0.61534113 -595.15888 0 886300 -595.15888 -595.15888 -0.20761782 -0.35171159 0.18336363 -0.45450548 -595.15888 0 886400 -595.15888 -595.15888 -0.15689538 -0.36352855 0.057893123 -0.16505072 -595.15888 0 886500 -595.15888 -595.15888 -0.0028149544 -0.0025808056 -0.0026719814 -0.0031920763 -595.15888 0 886600 -595.15888 -595.15888 -8.7500454e-06 -7.1692658e-05 0.0001222994 -7.6856881e-05 -595.15888 0 886700 -595.15888 -595.15888 -5.7949682e-08 -2.3897772e-08 6.296604e-07 -7.7961167e-07 -595.15888 0 886725 -595.15888 -595.15888 -2.8674508e-09 -1.1875811e-08 -1.6178973e-08 1.9452432e-08 -595.15888 0 Loop time of 1.9348 on 1 procs for 703 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.158773075 -595.158883856 -595.158883856 Force two-norm initial, final = 0.329583 9.27638e-11 Force max component initial, final = 0.321431 3.31167e-11 Final line search alpha, max atom move = 1 3.31167e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6284 | 1.6284 | 1.6284 | 0.0 | 84.16 Neigh | 0.059931 | 0.059931 | 0.059931 | 0.0 | 3.10 Comm | 0.055897 | 0.055897 | 0.055897 | 0.0 | 2.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.04 Other | | 0.1896 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886725 -595.1822 -595.1822 -77.188819 21.724324 -1.213031 -252.07775 -595.1822 0 886800 -595.1824 -595.1824 -6.9757741 -19.188853 11.672168 -13.410638 -595.1824 0 886900 -595.18241 -595.18241 -1.31568 -2.057494 -1.6824319 -0.20711402 -595.18241 0 887000 -595.18241 -595.18241 -0.025491799 0.20409448 -0.081195115 -0.19937476 -595.18241 0 887100 -595.18241 -595.18241 0.00061025837 0.00020894046 0.00089402224 0.0007278124 -595.18241 0 887192 -595.18241 -595.18241 -1.3675524e-05 0.00019063632 -0.00023118285 -4.8004643e-07 -595.18241 0 Loop time of 1.32092 on 1 procs for 467 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.182204589 -595.182409533 -595.182409533 Force two-norm initial, final = 0.441695 5.14567e-07 Force max component initial, final = 0.429161 3.93573e-07 Final line search alpha, max atom move = 1 3.93573e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 80.09 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 12.52 Comm | 0.028348 | 0.028348 | 0.028348 | 0.0 | 2.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.04 Other | | 0.06871 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887192 -595.24517 -595.24517 -208.07314 58.393006 -12.336628 -670.27579 -595.24517 0 887200 -595.24619 -595.24619 -49.835144 -80.549226 13.960976 -82.917182 -595.24619 0 887300 -595.24667 -595.24667 -0.51403169 -1.140594 2.7780406 -3.1795417 -595.24667 0 887400 -595.24667 -595.24667 0.11134844 0.13494975 0.11978245 0.079313126 -595.24667 0 887500 -595.24668 -595.24668 0.11494113 0.36050698 -0.2402538 0.22457023 -595.24668 0 887600 -595.24668 -595.24668 0.15535795 -0.11918001 -0.089948109 0.67520198 -595.24668 0 887700 -595.24668 -595.24668 -0.045018697 -0.19345518 -0.11081804 0.16921713 -595.24668 0 887800 -595.24668 -595.24668 0.0015057558 0.00082845007 0.0026307619 0.0010580555 -595.24668 0 887808 -595.24668 -595.24668 0.094106458 0.068364554 0.089030076 0.12492475 -595.24668 0 Loop time of 1.31229 on 1 procs for 616 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.245170768 -595.246675232 -595.246675232 Force two-norm initial, final = 1.17547 0.00028649 Force max component initial, final = 1.14109 0.000212674 Final line search alpha, max atom move = 1 0.000212674 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95622 | 0.95622 | 0.95622 | 0.0 | 72.87 Neigh | 0.14722 | 0.14722 | 0.14722 | 0.0 | 11.22 Comm | 0.0624 | 0.0624 | 0.0624 | 0.0 | 4.76 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.1456 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51767 ave 51767 max 51767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51767 Ave neighs/atom = 446.267 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887808 -595.3492 -595.3492 -329.59964 93.580673 2.0652448 -1084.4448 -595.3492 0 887900 -595.35312 -595.35312 21.635131 65.883865 -100.26718 99.288709 -595.35312 0 888000 -595.3532 -595.3532 1.2399391 2.3015039 3.7921898 -2.3738764 -595.3532 0 888100 -595.3532 -595.3532 -0.26006554 0.38594822 0.31865002 -1.4847949 -595.3532 0 888200 -595.3532 -595.3532 0.28798646 -0.14677413 0.28967572 0.72105779 -595.3532 0 888300 -595.3532 -595.3532 -0.22702508 -0.51092252 -0.28338264 0.11322992 -595.3532 0 888400 -595.3532 -595.3532 -0.53713009 -0.76527367 -0.24775423 -0.59836236 -595.3532 0 888500 -595.3532 -595.3532 -0.18229052 -0.010597513 -0.14052791 -0.39574613 -595.3532 0 888600 -595.3532 -595.3532 -0.021685257 -0.07148849 -0.17879773 0.18523045 -595.3532 0 888655 -595.3532 -595.3532 0.020545277 0.027884804 0.018098924 0.015652102 -595.3532 0 Loop time of 2.41194 on 1 procs for 847 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.349200426 -595.353202274 -595.353202274 Force two-norm initial, final = 1.90122 7.052e-05 Force max component initial, final = 1.84598 4.74573e-05 Final line search alpha, max atom move = 1 4.74573e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8665 | 1.8665 | 1.8665 | 0.0 | 77.39 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 8.00 Comm | 0.050924 | 0.050924 | 0.050924 | 0.0 | 2.11 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.04 Other | | 0.3004 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 Neighbor list builds = 125 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888655 -595.49562 -595.49562 -476.45337 111.08546 -25.496958 -1514.9486 -595.49562 0 888700 -595.50293 -595.50293 -16.912607 -13.478368 -17.195275 -20.064179 -595.50293 0 888800 -595.50345 -595.50345 -1.0258675 -0.76074067 1.1091149 -3.4259766 -595.50345 0 888900 -595.50345 -595.50345 -0.0049253556 0.10009991 0.057947497 -0.17282348 -595.50345 0 889000 -595.50345 -595.50345 0.44076166 0.47277081 0.29413239 0.55538178 -595.50345 0 889100 -595.50345 -595.50345 -0.15788561 -0.22862374 -0.07365418 -0.1713789 -595.50345 0 889200 -595.50345 -595.50345 -0.018944446 -0.030470791 -0.010001849 -0.016360699 -595.50345 0 889300 -595.50345 -595.50345 -0.017428128 -0.010789601 -0.031279164 -0.010215621 -595.50345 0 889400 -595.50345 -595.50345 -0.0033202717 -0.0010587661 -0.0056042901 -0.003297759 -595.50345 0 889500 -595.50345 -595.50345 3.9466739e-08 -1.0923727e-06 -9.9438493e-07 2.2051579e-06 -595.50345 0 889538 -595.50345 -595.50345 8.4021075e-09 -1.682349e-10 -2.1556628e-08 4.6931186e-08 -595.50345 0 Loop time of 2.60495 on 1 procs for 883 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.495618942 -595.503452781 -595.503452781 Force two-norm initial, final = 2.65216 9.28239e-11 Force max component initial, final = 2.57834 7.98728e-11 Final line search alpha, max atom move = 1 7.98728e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0153 | 2.0153 | 2.0153 | 0.0 | 77.36 Neigh | 0.19542 | 0.19542 | 0.19542 | 0.0 | 7.50 Comm | 0.14086 | 0.14086 | 0.14086 | 0.0 | 5.41 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.016665 | 0.016665 | 0.016665 | 0.0 | 0.64 Other | | 0.2365 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889538 -595.68658 -595.68658 -595.58422 141.78471 -13.238203 -1915.2992 -595.68658 0 889600 -595.69909 -595.69909 -16.376631 -11.088828 -10.759474 -27.281591 -595.69909 0 889700 -595.6994 -595.6994 13.675796 10.451426 24.065155 6.5108065 -595.6994 0 889800 -595.69942 -595.69942 -4.765752 -9.5850941 -1.4464858 -3.2656763 -595.69942 0 889900 -595.69942 -595.69942 -0.098543041 -0.86929159 0.70507057 -0.13140811 -595.69942 0 890000 -595.69942 -595.69942 0.0051190856 0.0046552939 0.0059810974 0.0047208657 -595.69942 0 890100 -595.69942 -595.69942 0.00012520209 6.2123583e-05 0.00031338247 1.0022705e-07 -595.69942 0 890200 -595.69942 -595.69942 4.6304026e-06 3.4580504e-06 6.0388447e-06 4.3943126e-06 -595.69942 0 890290 -595.69942 -595.69942 3.1967885e-07 -5.9872055e-07 -2.4417278e-07 1.8019299e-06 -595.69942 0 Loop time of 2.31086 on 1 procs for 752 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.686576846 -595.699421686 -595.699421686 Force two-norm initial, final = 3.3536 3.39719e-09 Force max component initial, final = 3.25887 3.06596e-09 Final line search alpha, max atom move = 1 3.06596e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7961 | 1.7961 | 1.7961 | 0.0 | 77.72 Neigh | 0.22687 | 0.22687 | 0.22687 | 0.0 | 9.82 Comm | 0.081173 | 0.081173 | 0.081173 | 0.0 | 3.51 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.2057 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890290 -595.92469 -595.92469 -727.41425 143.18845 -4.7098075 -2320.7214 -595.92469 0 890300 -595.93939 -595.93939 835.31668 344.62154 1066.2146 1095.1139 -595.93939 0 890400 -595.94376 -595.94376 18.973734 22.65381 27.858314 6.4090783 -595.94376 0 890500 -595.94392 -595.94392 -4.5827516 -4.913396 -1.1700223 -7.6648366 -595.94392 0 890600 -595.94393 -595.94393 -0.10979072 -0.31611043 -0.30026391 0.28700218 -595.94393 0 890700 -595.94393 -595.94393 -0.1846552 -0.09760386 -0.072902482 -0.38345927 -595.94393 0 890800 -595.94393 -595.94393 -0.090620177 -0.052124464 -0.16105947 -0.058676596 -595.94393 0 890900 -595.94393 -595.94393 -0.10620978 -0.10865988 -0.10196339 -0.10800606 -595.94393 0 890950 -595.94393 -595.94393 -0.017933501 0.019196915 -0.069088907 -0.0039085107 -595.94393 0 Loop time of 2.1346 on 1 procs for 660 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.924685984 -595.943929066 -595.943929066 Force two-norm initial, final = 4.06017 0.000171055 Force max component initial, final = 3.94742 0.000117475 Final line search alpha, max atom move = 1 0.000117475 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 68.91 Neigh | 0.33248 | 0.33248 | 0.33248 | 0.0 | 15.58 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 5.85 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.03 Other | | 0.2054 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 212 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890950 -596.2127 -596.2127 -857.19723 141.0053 -1.7924318 -2710.8046 -596.2127 0 891000 -596.23817 -596.23817 188.31929 189.25337 -21.165647 396.87016 -596.23817 0 891100 -596.23955 -596.23955 -43.387515 -52.819269 -73.143702 -4.1995752 -596.23955 0 891200 -596.2396 -596.2396 0.65157213 0.6438782 0.46255749 0.84828069 -596.2396 0 891300 -596.2396 -596.2396 1.3303007 4.587946 0.75749611 -1.3545399 -596.2396 0 891400 -596.2396 -596.2396 -0.012356251 -0.055918553 -0.044810174 0.063659972 -596.2396 0 891500 -596.2396 -596.2396 0.028082376 0.028693394 0.05131525 0.0042384842 -596.2396 0 891600 -596.2396 -596.2396 -0.0085348116 -0.011084333 -0.0067623911 -0.0077577108 -596.2396 0 891700 -596.2396 -596.2396 9.23129e-08 1.9066818e-06 1.5544065e-06 -3.1841496e-06 -596.2396 0 891735 -596.2396 -596.2396 8.5931885e-07 1.1419234e-06 1.5087173e-06 -7.2684122e-08 -596.2396 0 Loop time of 1.45645 on 1 procs for 785 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.212698879 -596.239604128 -596.239604128 Force two-norm initial, final = 4.74092 3.31002e-09 Force max component initial, final = 4.60912 2.5642e-09 Final line search alpha, max atom move = 1 2.5642e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 73.44 Neigh | 0.18586 | 0.18586 | 0.18586 | 0.0 | 12.76 Comm | 0.072833 | 0.072833 | 0.072833 | 0.0 | 5.00 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1272 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 187 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891735 -596.5528 -596.5528 -994.2124 105.57193 2.0531231 -3090.2622 -596.5528 0 891800 -596.5871 -596.5871 -95.727494 -56.29058 -52.834227 -178.05767 -596.5871 0 891900 -596.58854 -596.58854 1.7393881 2.3026702 -1.0424408 3.9579349 -596.58854 0 892000 -596.58856 -596.58856 -2.7191265 -6.4560407 -1.833975 0.13263614 -596.58856 0 892100 -596.58856 -596.58856 3.790066 -1.0755796 4.0262512 8.4195265 -596.58856 0 892200 -596.58856 -596.58856 0.073726994 0.46961797 0.076338187 -0.32477517 -596.58856 0 892300 -596.58856 -596.58856 -0.19716125 0.3039455 0.26046511 -1.1558943 -596.58856 0 892400 -596.58856 -596.58856 -0.0018331373 -0.20916143 -0.1976488 0.40131082 -596.58856 0 892500 -596.58856 -596.58856 -0.34170898 -0.56956696 -0.10734873 -0.34821124 -596.58856 0 892600 -596.58856 -596.58856 -0.0048327156 -0.0020903227 0.0045564728 -0.016964297 -596.58856 0 892700 -596.58856 -596.58856 0.00044680125 0.00053460908 0.00043950279 0.00036629188 -596.58856 0 892766 -596.58856 -596.58856 2.6181174e-05 6.5517419e-06 -3.4015631e-05 0.00010600741 -596.58856 0 Loop time of 2.33955 on 1 procs for 1031 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.552800608 -596.58856468 -596.58856468 Force two-norm initial, final = 5.40111 2.06184e-07 Force max component initial, final = 5.2519 1.80161e-07 Final line search alpha, max atom move = 1 1.80161e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8445 | 1.8445 | 1.8445 | 0.0 | 78.84 Neigh | 0.2091 | 0.2091 | 0.2091 | 0.0 | 8.94 Comm | 0.088062 | 0.088062 | 0.088062 | 0.0 | 3.76 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.05 Other | | 0.1965 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892766 -596.94591 -596.94591 -1131.3377 48.807125 19.039156 -3461.8595 -596.94591 0 892800 -596.98834 -596.98834 349.38898 549.59898 -601.20177 1099.7697 -596.98834 0 892900 -596.9913 -596.9913 4.9170238 11.807139 16.378842 -13.434909 -596.9913 0 893000 -596.99134 -596.99134 -2.16578 -0.23174731 -11.902866 5.637273 -596.99134 0 893100 -596.99135 -596.99135 -0.59289581 -0.37039828 0.77130906 -2.1795982 -596.99135 0 893200 -596.99135 -596.99135 -0.45719776 -0.71871126 0.14573857 -0.79862058 -596.99135 0 893300 -596.99135 -596.99135 -0.15315605 -0.15995597 -0.03875119 -0.26076098 -596.99135 0 893400 -596.99135 -596.99135 -0.40540614 0.089941518 -0.44052948 -0.86563047 -596.99135 0 893500 -596.99135 -596.99135 0.019837213 0.037579039 -0.010773785 0.032706385 -596.99135 0 893600 -596.99135 -596.99135 -0.02406048 -0.06010978 -0.070506928 0.058435269 -596.99135 0 893700 -596.99135 -596.99135 -0.021257932 0.062667281 -0.1093967 -0.017044378 -596.99135 0 893800 -596.99135 -596.99135 -0.007916304 -0.0044183637 0.0091859798 -0.028516528 -596.99135 0 893900 -596.99135 -596.99135 0.00089343064 0.0012123277 4.4008046e-05 0.0014239562 -596.99135 0 894000 -596.99135 -596.99135 4.3016271e-06 -1.7550017e-05 1.6172338e-05 1.428256e-05 -596.99135 0 894100 -596.99135 -596.99135 1.1992856e-07 3.1671546e-07 8.9034823e-08 -4.5964597e-08 -596.99135 0 894123 -596.99135 -596.99135 -2.6061446e-08 -1.1579882e-07 -3.7676774e-08 7.5291253e-08 -596.99135 0 Loop time of 3.39458 on 1 procs for 1357 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.945907111 -596.991351287 -596.991351287 Force two-norm initial, final = 6.04646 2.53348e-10 Force max component initial, final = 5.88036 1.96566e-10 Final line search alpha, max atom move = 1 1.96566e-10 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.535 | 2.535 | 2.535 | 0.0 | 74.68 Neigh | 0.40893 | 0.40893 | 0.40893 | 0.0 | 12.05 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 3.16 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.53 Other | | 0.3251 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 206 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894123 -597.38976 -597.38976 -1231.4874 -28.39447 48.904305 -3714.972 -597.38976 0 894200 -597.44225 -597.44225 -561.56294 -473.67832 -679.19206 -531.81845 -597.44225 0 894300 -597.44401 -597.44401 -14.949194 -11.422083 -17.564333 -15.861168 -597.44401 0 894400 -597.44402 -597.44402 14.083432 -1.0197206 12.41166 30.858356 -597.44402 0 894500 -597.44403 -597.44403 0.75739184 1.164783 -0.012115777 1.1195083 -597.44403 0 894600 -597.44403 -597.44403 0.022744049 0.28856567 -0.18602255 -0.03431097 -597.44403 0 894700 -597.44403 -597.44403 -0.023944546 0.049464842 0.048071438 -0.16936992 -597.44403 0 894800 -597.44403 -597.44403 0.00027240378 -0.0054185137 -0.028605286 0.034841011 -597.44403 0 894900 -597.44403 -597.44403 -6.6319627e-06 -7.4701142e-05 -0.00053996448 0.00059476973 -597.44403 0 895000 -597.44403 -597.44403 -1.0048007e-07 -1.263553e-07 -6.5244196e-08 -1.0984071e-07 -597.44403 0 895097 -597.44403 -597.44403 8.1595173e-08 7.9413564e-08 4.3020636e-08 1.2235132e-07 -597.44403 0 Loop time of 2.90151 on 1 procs for 974 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.389755172 -597.444029247 -597.444029247 Force two-norm initial, final = 6.49297 2.61145e-10 Force max component initial, final = 6.30662 2.07715e-10 Final line search alpha, max atom move = 1 2.07715e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9119 | 1.9119 | 1.9119 | 0.0 | 65.89 Neigh | 0.56338 | 0.56338 | 0.56338 | 0.0 | 19.42 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 4.23 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.04 Other | | 0.3022 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 268 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895097 -597.8743 -597.8743 -1317.1643 -155.8089 94.007173 -3889.6911 -597.8743 0 895100 -597.88012 -597.88012 479.13595 -910.7361 -1353.7711 3701.9151 -597.88012 0 895200 -597.93456 -597.93456 199.01634 27.004639 61.622292 508.4221 -597.93456 0 895300 -597.93518 -597.93518 -14.378053 7.0676548 -50.383764 0.18194892 -597.93518 0 895400 -597.93521 -597.93521 -5.7502293 -2.2920035 -1.4966451 -13.462039 -597.93521 0 895500 -597.93522 -597.93522 0.56949702 0.56294649 0.59640254 0.54914205 -597.93522 0 895600 -597.93522 -597.93522 0.35857143 1.242517 -0.05573776 -0.11106495 -597.93522 0 895700 -597.93522 -597.93522 -2.1746338 -4.5548056 -2.5926867 0.62359092 -597.93522 0 895800 -597.93522 -597.93522 0.56730587 1.0664905 0.27865734 0.35676973 -597.93522 0 895900 -597.93522 -597.93522 -0.0042013374 -0.019244671 -0.0065215169 0.013162176 -597.93522 0 895994 -597.93522 -597.93522 0.018241395 0.017573723 0.0184533 0.018697163 -597.93522 0 Loop time of 1.70435 on 1 procs for 897 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.874303178 -597.935217523 -597.935217523 Force two-norm initial, final = 6.80663 5.42659e-05 Force max component initial, final = 6.59916 3.17233e-05 Final line search alpha, max atom move = 1 3.17233e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2024 | 1.2024 | 1.2024 | 0.0 | 70.55 Neigh | 0.27534 | 0.27534 | 0.27534 | 0.0 | 16.15 Comm | 0.061152 | 0.061152 | 0.061152 | 0.0 | 3.59 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.029777 | 0.029777 | 0.029777 | 0.0 | 1.75 Other | | 0.1355 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 246 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895994 -598.37929 -598.37929 -1352.2697 -308.53321 158.07685 -3906.3528 -598.37929 0 896000 -598.4209 -598.4209 -319.4675 -275.62932 -249.37565 -433.39754 -598.4209 0 896100 -598.44079 -598.44079 -15.832937 43.931804 -112.41671 20.986097 -598.44079 0 896200 -598.44147 -598.44147 -30.211999 -20.278781 -31.72442 -38.632796 -598.44147 0 896300 -598.44149 -598.44149 -0.56398055 -0.91706214 1.9269011 -2.7017806 -598.44149 0 896400 -598.44149 -598.44149 -2.8921157 -0.092354194 -8.3146166 -0.26937622 -598.44149 0 896500 -598.44149 -598.44149 -0.02667175 -0.17521134 0.017902274 0.077293817 -598.44149 0 896600 -598.44149 -598.44149 0.0052833178 0.0022875726 0.0067394993 0.0068228814 -598.44149 0 896700 -598.44149 -598.44149 0.00019702284 0.00018673838 0.00018537182 0.00021895833 -598.44149 0 896800 -598.44149 -598.44149 3.9802123e-07 7.1177597e-08 6.3197736e-07 4.9090873e-07 -598.44149 0 896862 -598.44149 -598.44149 1.1116056e-08 2.1473348e-08 1.2054483e-08 -1.7966267e-10 -598.44149 0 Loop time of 1.65153 on 1 procs for 868 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.379286256 -598.4414944 -598.4414944 Force two-norm initial, final = 6.85457 4.84212e-11 Force max component initial, final = 6.6232 3.63811e-11 Final line search alpha, max atom move = 1 3.63811e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 67.80 Neigh | 0.33539 | 0.33539 | 0.33539 | 0.0 | 20.31 Comm | 0.063181 | 0.063181 | 0.063181 | 0.0 | 3.83 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.1321 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 248 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896862 -598.86798 -598.86798 -1266.4827 -498.22465 303.60051 -3604.8241 -598.86798 0 896900 -598.91928 -598.91928 -695.7187 -785.85784 -889.1342 -412.16404 -598.91928 0 897000 -598.92233 -598.92233 32.575816 -18.136395 95.316334 20.547508 -598.92233 0 897100 -598.92252 -598.92252 -32.477383 -29.752974 -22.752685 -44.92649 -598.92252 0 897200 -598.92253 -598.92253 2.0626111 0.36800081 1.9309564 3.888876 -598.92253 0 897300 -598.92253 -598.92253 0.21221964 0.40473545 -0.31749606 0.54941951 -598.92253 0 897400 -598.92253 -598.92253 0.011201193 0.022759337 0.047399492 -0.036555251 -598.92253 0 897500 -598.92253 -598.92253 -0.0039981863 0.056269495 -0.05011416 -0.018149893 -598.92253 0 897515 -598.92253 -598.92253 0.0024376243 0.0040116874 0.002094001 0.0012071846 -598.92253 0 Loop time of 1.68458 on 1 procs for 653 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.867980177 -598.922530503 -598.922530503 Force two-norm initial, final = 6.38474 1.72371e-05 Force max component initial, final = 6.10816 6.79323e-06 Final line search alpha, max atom move = 1 6.79323e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 68.38 Neigh | 0.27093 | 0.27093 | 0.27093 | 0.0 | 16.08 Comm | 0.070509 | 0.070509 | 0.070509 | 0.0 | 4.19 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.1904 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52066 ave 52066 max 52066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52066 Ave neighs/atom = 448.845 Neighbor list builds = 218 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897515 -599.28638 -599.28638 -1091.9085 -713.01638 456.8384 -3019.5474 -599.28638 0 897600 -599.323 -599.323 -306.90888 -251.88818 -197.95912 -470.87933 -599.323 0 897700 -599.32379 -599.32379 33.058267 37.827001 33.594625 27.753174 -599.32379 0 897800 -599.3238 -599.3238 2.685402 -0.58662112 0.58581222 8.0570149 -599.3238 0 897900 -599.3238 -599.3238 0.017175744 0.089494141 -0.10088686 0.062919949 -599.3238 0 898000 -599.3238 -599.3238 -0.18573613 -0.18111777 -0.097427329 -0.27866329 -599.3238 0 898091 -599.3238 -599.3238 -0.0074283986 0.0071843016 -0.011113034 -0.018356463 -599.3238 0 Loop time of 1.62463 on 1 procs for 576 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.286377223 -599.323800927 -599.323800927 Force two-norm initial, final = 5.47352 5.76887e-05 Force max component initial, final = 5.11357 3.10902e-05 Final line search alpha, max atom move = 1 3.10902e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 65.60 Neigh | 0.35115 | 0.35115 | 0.35115 | 0.0 | 21.61 Comm | 0.078065 | 0.078065 | 0.078065 | 0.0 | 4.81 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.1289 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52074 ave 52074 max 52074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52074 Ave neighs/atom = 448.914 Neighbor list builds = 240 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898091 -599.5738 -599.5738 -768.57112 -940.98829 667.03375 -2031.7588 -599.5738 0 898100 -599.58508 -599.58508 -162.79432 -87.45228 -89.654371 -311.27631 -599.58508 0 898200 -599.59046 -599.59046 -5.0587778 5.0298494 -16.1075 -4.0986826 -599.59046 0 898300 -599.59054 -599.59054 -4.873176 -6.4473729 -10.42872 2.2565651 -599.59054 0 898400 -599.59054 -599.59054 -1.5856327 -1.8430166 -0.82907948 -2.0848019 -599.59054 0 898500 -599.59054 -599.59054 1.8551971 0.19682222 2.4097679 2.9590011 -599.59054 0 898600 -599.59054 -599.59054 -0.080235113 -0.077944913 -0.11931496 -0.043445467 -599.59054 0 898700 -599.59054 -599.59054 -0.047583794 -0.023285304 -0.075367902 -0.044098176 -599.59054 0 898800 -599.59054 -599.59054 1.5632204e-05 0.00031115191 -0.0034782559 0.0032140006 -599.59054 0 898829 -599.59054 -599.59054 0.0001704679 -0.0035026341 0.0042429816 -0.00022894382 -599.59054 0 Loop time of 1.50486 on 1 procs for 738 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.573802632 -599.590544849 -599.590544849 Force two-norm initial, final = 4.05547 9.33818e-06 Force max component initial, final = 3.43924 7.17858e-06 Final line search alpha, max atom move = 1 7.17858e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 72.32 Neigh | 0.20965 | 0.20965 | 0.20965 | 0.0 | 13.93 Comm | 0.054257 | 0.054257 | 0.054257 | 0.0 | 3.61 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Other | | 0.1515 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898829 -599.69064 -599.69064 -290.79707 -971.03927 876.32587 -777.67782 -599.69064 0 898900 -599.69338 -599.69338 3.6141191 5.3786309 3.5443113 1.919415 -599.69338 0 899000 -599.69344 -599.69344 3.575364 1.347171 3.7898269 5.5890942 -599.69344 0 899100 -599.69344 -599.69344 0.3315401 -0.46152486 0.3978185 1.0583267 -599.69344 0 899200 -599.69344 -599.69344 0.23841772 0.39439542 0.1837774 0.13708032 -599.69344 0 899238 -599.69344 -599.69344 0.016448741 -0.047649519 -0.0022970017 0.099292744 -599.69344 0 Loop time of 0.923089 on 1 procs for 409 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.690644795 -599.693438582 -599.693438582 Force two-norm initial, final = 2.59923 0.000186689 Force max component initial, final = 1.64324 0.000168034 Final line search alpha, max atom move = 1 0.000168034 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68369 | 0.68369 | 0.68369 | 0.0 | 74.07 Neigh | 0.12963 | 0.12963 | 0.12963 | 0.0 | 14.04 Comm | 0.037445 | 0.037445 | 0.037445 | 0.0 | 4.06 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.05 Other | | 0.07176 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899238 -599.64542 -599.64542 138.26131 -965.85843 1005.8856 374.75676 -599.64542 0 899300 -599.64637 -599.64637 8.4465565 -42.626232 8.3643188 59.601583 -599.64637 0 899400 -599.64639 -599.64639 3.066898 4.5393084 4.3515552 0.30983051 -599.64639 0 899500 -599.64639 -599.64639 0.11053206 0.52796009 -0.069242806 -0.12712109 -599.64639 0 899600 -599.64639 -599.64639 0.0010754312 0.027292234 -0.00018556036 -0.02388038 -599.64639 0 899700 -599.64639 -599.64639 -0.00093745071 0.0043108751 -0.018016402 0.010893174 -599.64639 0 899800 -599.64639 -599.64639 -0.010165485 -0.0090709155 -0.0056854257 -0.015740115 -599.64639 0 899900 -599.64639 -599.64639 -0.00024831991 -0.00034128452 -0.00027659669 -0.0001270785 -599.64639 0 900000 -599.64639 -599.64639 2.1391974e-07 3.4847096e-07 1.361163e-07 1.5717197e-07 -599.64639 0 900052 -599.64639 -599.64639 6.2990931e-08 9.970564e-08 7.7793933e-08 1.1473221e-08 -599.64639 0 Loop time of 1.92875 on 1 procs for 814 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.645415585 -599.646388977 -599.646388977 Force two-norm initial, final = 2.4493 4.74902e-10 Force max component initial, final = 1.70203 1.68763e-10 Final line search alpha, max atom move = 1 1.68763e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4077 | 1.4077 | 1.4077 | 0.0 | 72.98 Neigh | 0.26247 | 0.26247 | 0.26247 | 0.0 | 13.61 Comm | 0.067703 | 0.067703 | 0.067703 | 0.0 | 3.51 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.1897 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900052 -599.4902 -599.4902 456.77509 -873.49274 1034.3997 1209.4183 -599.4902 0 900100 -599.49572 -599.49572 -30.376286 -20.494316 -12.635807 -57.998737 -599.49572 0 900200 -599.49594 -599.49594 -0.57494391 -20.441573 16.179635 2.5371063 -599.49594 0 900300 -599.49594 -599.49594 -4.041366 -5.7934283 -2.2203292 -4.1103404 -599.49594 0 900400 -599.49594 -599.49594 -0.20384314 -0.18100531 -0.25877897 -0.17174513 -599.49594 0 900500 -599.49594 -599.49594 -0.036664419 -0.037283311 -0.046747755 -0.025962191 -599.49594 0 900600 -599.49594 -599.49594 -0.026323328 -0.019054104 -0.042207947 -0.017707933 -599.49594 0 900700 -599.49594 -599.49594 -0.0024594425 -0.001262056 -0.0039352936 -0.002180978 -599.49594 0 900733 -599.49594 -599.49594 0.00073486806 0.0022456859 -0.0011573903 0.0011163085 -599.49594 0 Loop time of 2.19484 on 1 procs for 681 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.490196667 -599.495942443 -599.495942443 Force two-norm initial, final = 3.12081 5.58598e-06 Force max component initial, final = 2.04652 3.8016e-06 Final line search alpha, max atom move = 1 3.8016e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 68.25 Neigh | 0.41386 | 0.41386 | 0.41386 | 0.0 | 18.86 Comm | 0.094569 | 0.094569 | 0.094569 | 0.0 | 4.31 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.016613 | 0.016613 | 0.016613 | 0.0 | 0.76 Other | | 0.1716 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52061 ave 52061 max 52061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52061 Ave neighs/atom = 448.802 Neighbor list builds = 141 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900733 -599.28625 -599.28625 649.84651 -709.28295 985.93326 1672.8892 -599.28625 0 900800 -599.29601 -599.29601 -12.412632 -132.58047 34.377215 60.965361 -599.29601 0 900900 -599.29624 -599.29624 1.6202337 -0.98992229 4.2902368 1.5603865 -599.29624 0 901000 -599.29625 -599.29625 -0.11307444 1.842299 1.0095271 -3.1910494 -599.29625 0 901100 -599.29625 -599.29625 -0.031569357 -0.07785039 -0.042274692 0.025417012 -599.29625 0 901200 -599.29625 -599.29625 -0.072250375 -0.090348352 -0.054769049 -0.071633723 -599.29625 0 901300 -599.29625 -599.29625 -0.096579822 0.042389457 -0.14589852 -0.1862304 -599.29625 0 901400 -599.29625 -599.29625 -0.13225808 -0.29642597 0.16363096 -0.26397924 -599.29625 0 901500 -599.29625 -599.29625 0.0025308194 0.083822038 -0.037829295 -0.038400285 -599.29625 0 901576 -599.29625 -599.29625 5.9482501e-05 9.3067386e-05 6.3329844e-05 2.2050272e-05 -599.29625 0 Loop time of 2.72237 on 1 procs for 843 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.286251707 -599.29624633 -599.29624633 Force two-norm initial, final = 3.57664 1.17663e-06 Force max component initial, final = 2.83122 2.58882e-07 Final line search alpha, max atom move = 1 2.58882e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1632 | 2.1632 | 2.1632 | 0.0 | 79.46 Neigh | 0.15975 | 0.15975 | 0.15975 | 0.0 | 5.87 Comm | 0.15965 | 0.15965 | 0.15965 | 0.0 | 5.86 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.04 Other | | 0.2385 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901576 -599.07942 -599.07942 680.20194 -588.68383 852.54163 1776.748 -599.07942 0 901600 -599.08887 -599.08887 -30.562154 36.421976 -160.47324 32.364801 -599.08887 0 901700 -599.09016 -599.09016 3.3587114 3.6838586 5.2341705 1.1581052 -599.09016 0 901800 -599.09018 -599.09018 0.93198861 -3.3197076 -3.5171844 9.6328578 -599.09018 0 901900 -599.09018 -599.09018 0.65637028 1.386421 -1.8457614 2.4284512 -599.09018 0 902000 -599.09018 -599.09018 -0.061690148 0.15295249 -0.43977684 0.1017539 -599.09018 0 902100 -599.09018 -599.09018 -0.0095195424 0.0015787669 -0.031193243 0.0010558492 -599.09018 0 902200 -599.09018 -599.09018 -0.022527998 -0.034981261 -0.048819209 0.016216475 -599.09018 0 902300 -599.09018 -599.09018 -0.0044048229 -0.0094198175 -0.0099916181 0.0061969669 -599.09018 0 902400 -599.09018 -599.09018 -1.9342203e-05 -0.002560632 -0.0019673427 0.004469948 -599.09018 0 902500 -599.09018 -599.09018 1.5573873e-06 -4.2432879e-05 -3.9866131e-05 8.6971171e-05 -599.09018 0 902600 -599.09018 -599.09018 -1.2916012e-06 -2.0419974e-06 -2.0207399e-06 1.8793353e-07 -599.09018 0 902694 -599.09018 -599.09018 8.756038e-08 4.0169408e-08 1.6801837e-07 5.4493363e-08 -599.09018 0 Loop time of 3.94206 on 1 procs for 1118 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.079421088 -599.090178901 -599.090178901 Force two-norm initial, final = 3.56596 3.07248e-10 Force max component initial, final = 3.00767 2.84462e-10 Final line search alpha, max atom move = 1 2.84462e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9825 | 2.9825 | 2.9825 | 0.0 | 75.66 Neigh | 0.44485 | 0.44485 | 0.44485 | 0.0 | 11.28 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 3.23 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.03 Other | | 0.3856 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902694 -598.89727 -598.89727 577.85281 -467.96179 666.43938 1535.0808 -598.89727 0 902700 -598.90281 -598.90281 -163.98141 -720.1505 464.61611 -236.40985 -598.90281 0 902800 -598.90561 -598.90561 -24.04069 -51.643596 -11.596168 -8.8823044 -598.90561 0 902900 -598.90567 -598.90567 -2.3194812 -4.8375049 -0.55538221 -1.5655564 -598.90567 0 903000 -598.90567 -598.90567 0.038822462 0.17277755 -0.064778497 0.0084683304 -598.90567 0 903100 -598.90567 -598.90567 -0.011720393 0.099775032 -0.076191768 -0.058744443 -598.90567 0 903200 -598.90567 -598.90567 -0.00012503139 -0.0064198248 0.0089868254 -0.0029420947 -598.90567 0 903244 -598.90567 -598.90567 -0.00068108349 -0.0014130287 -0.0016130988 0.00098287708 -598.90567 0 Loop time of 2.11259 on 1 procs for 550 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.897266882 -598.905670202 -598.905670202 Force two-norm initial, final = 3.02137 7.14712e-06 Force max component initial, final = 2.5992 2.73171e-06 Final line search alpha, max atom move = 1 2.73171e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 70.32 Neigh | 0.33194 | 0.33194 | 0.33194 | 0.0 | 15.71 Comm | 0.06843 | 0.06843 | 0.06843 | 0.0 | 3.24 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.2258 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903244 -598.75357 -598.75357 459.07008 -336.23366 492.94503 1220.4989 -598.75357 0 903300 -598.75863 -598.75863 4.7643631 -7.0738642 16.295143 5.07181 -598.75863 0 903400 -598.75888 -598.75888 -1.2070523 -1.1243452 -1.6429292 -0.85388237 -598.75888 0 903500 -598.75889 -598.75889 -0.29179518 -0.67548982 1.0978771 -1.2977728 -598.75889 0 903600 -598.75889 -598.75889 -1.1604785 -0.2078774 -1.8705489 -1.4030093 -598.75889 0 903695 -598.75889 -598.75889 0.03823148 0.037981497 0.067689459 0.0090234839 -598.75889 0 Loop time of 1.69618 on 1 procs for 451 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.753567258 -598.758886465 -598.758886465 Force two-norm initial, final = 2.36395 0.000249739 Force max component initial, final = 2.06698 0.000114651 Final line search alpha, max atom move = 1 0.000114651 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 72.26 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 13.63 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 3.14 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.03 Other | | 0.1854 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903695 -598.65699 -598.65699 324.72874 -203.04898 332.94585 844.28936 -598.65699 0 903700 -598.65833 -598.65833 -993.39016 -1477.331 -656.53711 -846.3024 -598.65833 0 903800 -598.65944 -598.65944 -12.056299 31.07616 -118.11125 50.866191 -598.65944 0 903900 -598.65948 -598.65948 -0.26982046 -0.27885588 -0.63167317 0.10106768 -598.65948 0 904000 -598.65948 -598.65948 0.23462903 0.50784996 0.37620099 -0.18016387 -598.65948 0 904100 -598.65948 -598.65948 -0.057760151 0.027156153 0.13809031 -0.33852692 -598.65948 0 904200 -598.65948 -598.65948 0.089470151 0.014966502 0.07944449 0.17399946 -598.65948 0 904300 -598.65948 -598.65948 -0.016534183 -0.019128856 -0.030305255 -0.00016843722 -598.65948 0 904309 -598.65948 -598.65948 -0.0077003661 -0.0047890764 -0.0086615615 -0.0096504604 -598.65948 0 Loop time of 2.21254 on 1 procs for 614 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.656990511 -598.659484509 -598.659484509 Force two-norm initial, final = 1.6175 3.06923e-05 Force max component initial, final = 1.43009 1.63461e-05 Final line search alpha, max atom move = 1 1.63461e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7115 | 1.7115 | 1.7115 | 0.0 | 77.35 Neigh | 0.18933 | 0.18933 | 0.18933 | 0.0 | 8.56 Comm | 0.072752 | 0.072752 | 0.072752 | 0.0 | 3.29 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.238 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904309 -598.61136 -598.61136 142.98166 -110.66959 146.74059 392.87398 -598.61136 0 904400 -598.61192 -598.61192 -2.1766708 -2.8243943 -1.3272966 -2.3783215 -598.61192 0 904500 -598.61193 -598.61193 0.38347073 0.45373509 0.31106895 0.38560814 -598.61193 0 904600 -598.61193 -598.61193 -0.27157232 -0.22338445 -0.27685076 -0.31448174 -598.61193 0 904700 -598.61193 -598.61193 -0.016755439 -0.041328755 0.0063324042 -0.015269965 -598.61193 0 904800 -598.61193 -598.61193 -0.00030956625 -0.00088211048 0.0011880545 -0.0012346428 -598.61193 0 904900 -598.61193 -598.61193 -0.0044555438 -0.000923287 -0.0067269751 -0.0057163693 -598.61193 0 905000 -598.61193 -598.61193 -0.002080132 -0.0023311102 -0.0013346424 -0.0025746433 -598.61193 0 905100 -598.61193 -598.61193 -4.4826087e-07 -2.3507616e-06 2.0297585e-06 -1.0237795e-06 -598.61193 0 905200 -598.61193 -598.61193 3.5506579e-08 5.3376952e-08 4.4378577e-08 8.7642064e-09 -598.61193 0 905221 -598.61193 -598.61193 -7.0998972e-08 -1.3151173e-07 -5.568321e-08 -2.580197e-08 -598.61193 0 Loop time of 2.98813 on 1 procs for 912 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.611357687 -598.611926547 -598.611926547 Force two-norm initial, final = 0.755418 2.4618e-10 Force max component initial, final = 0.665548 2.22804e-10 Final line search alpha, max atom move = 1 2.22804e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5003 | 2.5003 | 2.5003 | 0.0 | 83.68 Neigh | 0.13015 | 0.13015 | 0.13015 | 0.0 | 4.36 Comm | 0.082402 | 0.082402 | 0.082402 | 0.0 | 2.76 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.04 Other | | 0.2739 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905221 -598.61767 -598.61767 -20.955126 -0.71571115 -17.552993 -44.596674 -598.61767 0 905300 -598.61768 -598.61768 -0.032207722 -0.035187024 -0.026948073 -0.034488068 -598.61768 0 905355 -598.61768 -598.61768 0.027324854 0.086154174 -0.01693103 0.012751418 -598.61768 0 Loop time of 0.453303 on 1 procs for 134 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.617673099 -598.617679264 -598.617679264 Force two-norm initial, final = 0.0830007 0.000203373 Force max component initial, final = 0.0755531 0.000145956 Final line search alpha, max atom move = 1 0.000145956 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36575 | 0.36575 | 0.36575 | 0.0 | 80.69 Neigh | 0.032664 | 0.032664 | 0.032664 | 0.0 | 7.21 Comm | 0.020323 | 0.020323 | 0.020323 | 0.0 | 4.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 Other | | 0.03438 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905355 -598.67572 -598.67572 -183.326 107.41694 -178.49996 -478.89499 -598.67572 0 905400 -598.67648 -598.67648 2.8169796 -7.2379798 3.3506455 12.338273 -598.67648 0 905500 -598.67653 -598.67653 -0.74475597 -2.1947218 -0.0022103924 -0.037335771 -598.67653 0 905600 -598.67654 -598.67654 0.27691295 0.58173443 0.31599877 -0.066994347 -598.67654 0 905700 -598.67654 -598.67654 -0.0012262039 -0.033012929 0.10913459 -0.079800273 -598.67654 0 905800 -598.67654 -598.67654 0.0017267426 0.0037047799 -0.0033324951 0.0048079428 -598.67654 0 905900 -598.67654 -598.67654 -3.3997448e-05 -0.00028547731 -6.7414822e-05 0.00025089979 -598.67654 0 905905 -598.67654 -598.67654 1.7316927e-05 6.2054212e-05 -6.0445582e-05 5.0342151e-05 -598.67654 0 Loop time of 1.97372 on 1 procs for 550 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.675715661 -598.676535454 -598.676535454 Force two-norm initial, final = 0.908112 1.97667e-07 Force max component initial, final = 0.81131 1.05118e-07 Final line search alpha, max atom move = 1 1.05118e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 73.25 Neigh | 0.27746 | 0.27746 | 0.27746 | 0.0 | 14.06 Comm | 0.050635 | 0.050635 | 0.050635 | 0.0 | 2.57 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.199 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52161 ave 52161 max 52161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52161 Ave neighs/atom = 449.664 Neighbor list builds = 111 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905905 -598.78379 -598.78379 -326.49094 230.36315 -335.295 -874.54097 -598.78379 0 906000 -598.78659 -598.78659 -24.94755 14.180429 -65.38803 -23.635049 -598.78659 0 906100 -598.78663 -598.78663 -3.7941035 5.9334869 -4.9582387 -12.357559 -598.78663 0 906200 -598.78663 -598.78663 0.36967131 -2.5049117 3.310009 0.30391663 -598.78663 0 906300 -598.78663 -598.78663 0.052126875 0.091950615 -0.17023736 0.23466737 -598.78663 0 906400 -598.78663 -598.78663 0.035683256 0.14448896 0.024697228 -0.062136417 -598.78663 0 906500 -598.78663 -598.78663 0.038730878 -0.0057846575 -0.01362827 0.13560556 -598.78663 0 906600 -598.78663 -598.78663 0.065347555 0.14277779 0.15146672 -0.098201838 -598.78663 0 906634 -598.78663 -598.78663 -0.04055619 -0.049488413 -0.020044082 -0.052136075 -598.78663 0 Loop time of 2.55738 on 1 procs for 729 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.783792485 -598.786631648 -598.786631648 Force two-norm initial, final = 1.67734 0.000145953 Force max component initial, final = 1.48148 8.83208e-05 Final line search alpha, max atom move = 1 8.83208e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0015 | 2.0015 | 2.0015 | 0.0 | 78.26 Neigh | 0.27153 | 0.27153 | 0.27153 | 0.0 | 10.62 Comm | 0.081448 | 0.081448 | 0.081448 | 0.0 | 3.18 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.013087 | 0.013087 | 0.013087 | 0.0 | 0.51 Other | | 0.1896 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906634 -598.93737 -598.93737 -447.33613 346.84778 -485.18328 -1203.6729 -598.93737 0 906700 -598.94279 -598.94279 -21.815494 -72.995435 0.34654618 7.2024055 -598.94279 0 906800 -598.94297 -598.94297 -4.2516043 -19.158278 -18.868971 25.272436 -598.94297 0 906900 -598.94298 -598.94298 1.903876 4.4578349 2.7754334 -1.5216403 -598.94298 0 907000 -598.94298 -598.94298 0.53717565 0.54859532 0.47010783 0.59282381 -598.94298 0 907100 -598.94298 -598.94298 -0.023564807 -0.059417954 -0.0029032238 -0.0083732431 -598.94298 0 Loop time of 1.8879 on 1 procs for 466 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.937372823 -598.942977296 -598.942977296 Force two-norm initial, final = 2.33664 0.0001353 Force max component initial, final = 2.03877 0.000100617 Final line search alpha, max atom move = 1 0.000100617 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 63.19 Neigh | 0.43713 | 0.43713 | 0.43713 | 0.0 | 23.15 Comm | 0.082507 | 0.082507 | 0.082507 | 0.0 | 4.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.03 Other | | 0.1746 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 159 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907100 -599.12643 -599.12643 -548.71349 449.44484 -634.41633 -1461.169 -599.12643 0 907200 -599.13477 -599.13477 -1.4128861 -24.479577 -13.997245 34.238163 -599.13477 0 907300 -599.13484 -599.13484 0.20609005 0.35150163 -0.62270761 0.88947613 -599.13484 0 907400 -599.13484 -599.13484 -2.8457285 -5.1799065 -0.086185087 -3.2710939 -599.13484 0 907452 -599.13485 -599.13485 -0.028445158 -0.16436331 0.047852197 0.031175641 -599.13485 0 Loop time of 1.44813 on 1 procs for 352 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.126427381 -599.134845025 -599.134845025 Force two-norm initial, final = 2.87691 0.000341634 Force max component initial, final = 2.47448 0.000278259 Final line search alpha, max atom move = 1 0.000278259 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8622 | 0.8622 | 0.8622 | 0.0 | 59.54 Neigh | 0.36527 | 0.36527 | 0.36527 | 0.0 | 25.22 Comm | 0.049941 | 0.049941 | 0.049941 | 0.0 | 3.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.03 Other | | 0.1702 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907452 -599.33389 -599.33389 -613.7726 561.99529 -775.06041 -1628.2527 -599.33389 0 907500 -599.3436 -599.3436 -47.414019 -124.72863 80.770082 -98.283509 -599.3436 0 907600 -599.34401 -599.34401 8.3895153 -29.295186 38.855944 15.607787 -599.34401 0 907700 -599.34403 -599.34403 0.25447906 1.217476 2.8598267 -3.3138656 -599.34403 0 907800 -599.34403 -599.34403 -0.67211746 -1.1421261 0.4971636 -1.3713899 -599.34403 0 907900 -599.34403 -599.34403 -0.19892786 -0.30916562 -0.43356408 0.14594613 -599.34403 0 908000 -599.34403 -599.34403 0.29825074 0.48293249 0.53583963 -0.12401989 -599.34403 0 908100 -599.34403 -599.34403 0.089081339 0.084528717 0.22067899 -0.037963688 -599.34403 0 908176 -599.34403 -599.34403 -0.051599003 -0.091113837 -0.048280226 -0.015402946 -599.34403 0 Loop time of 2.74643 on 1 procs for 724 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.333888106 -599.34403163 -599.34403163 Force two-norm initial, final = 3.27462 0.000264163 Force max component initial, final = 2.75685 0.000154208 Final line search alpha, max atom move = 1 0.000154208 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0695 | 2.0695 | 2.0695 | 0.0 | 75.35 Neigh | 0.39595 | 0.39595 | 0.39595 | 0.0 | 14.42 Comm | 0.067826 | 0.067826 | 0.067826 | 0.0 | 2.47 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.2121 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 204 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908176 -599.53094 -599.53094 -552.31292 701.5832 -893.95613 -1464.5658 -599.53094 0 908200 -599.53874 -599.53874 -327.3365 -350.01849 -540.29688 -91.694134 -599.53874 0 908300 -599.53974 -599.53974 -7.7681845 -7.6371619 -13.388625 -2.2787664 -599.53974 0 908400 -599.53976 -599.53976 -1.1090888 -0.72231373 -1.2713865 -1.3335661 -599.53976 0 908500 -599.53977 -599.53977 0.56045249 0.31645211 2.185684 -0.82077869 -599.53977 0 908600 -599.53977 -599.53977 -0.099839482 -0.26910015 0.11463848 -0.14505678 -599.53977 0 908646 -599.53977 -599.53977 -0.043388528 -0.074138083 -0.012060431 -0.04396707 -599.53977 0 Loop time of 1.79158 on 1 procs for 470 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.530942588 -599.539765895 -599.539765895 Force two-norm initial, final = 3.20621 0.000169187 Force max component initial, final = 2.47912 0.000125444 Final line search alpha, max atom move = 1 0.000125444 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 66.74 Neigh | 0.3746 | 0.3746 | 0.3746 | 0.0 | 20.91 Comm | 0.048376 | 0.048376 | 0.048376 | 0.0 | 2.70 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.03 Other | | 0.1722 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908646 -599.67195 -599.67195 -387.59044 837.36858 -970.50855 -1029.6313 -599.67195 0 908700 -599.67634 -599.67634 13.982937 20.845022 22.548535 -1.4447471 -599.67634 0 908800 -599.67654 -599.67654 0.97013223 -7.7243636 2.9255052 7.7092551 -599.67654 0 908900 -599.67655 -599.67655 -0.23975074 -1.0033476 -0.17698039 0.46107574 -599.67655 0 909000 -599.67655 -599.67655 -0.7869255 -1.5223709 -0.73485619 -0.10354941 -599.67655 0 909100 -599.67655 -599.67655 0.10689562 0.036455502 0.20247033 0.081761018 -599.67655 0 909194 -599.67655 -599.67655 0.069267535 0.016322499 0.14311865 0.048361458 -599.67655 0 Loop time of 2.03308 on 1 procs for 548 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.671953658 -599.676546386 -599.676546386 Force two-norm initial, final = 2.82129 0.000262791 Force max component initial, final = 1.74253 0.00024223 Final line search alpha, max atom move = 1 0.00024223 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5687 | 1.5687 | 1.5687 | 0.0 | 77.16 Neigh | 0.25845 | 0.25845 | 0.25845 | 0.0 | 12.71 Comm | 0.067059 | 0.067059 | 0.067059 | 0.0 | 3.30 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.04 Other | | 0.138 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909194 -599.69994 -599.69994 -66.542802 962.28947 -977.41453 -184.50335 -599.69994 0 909200 -599.70045 -599.70045 -130.81285 51.133923 -266.86187 -176.71061 -599.70045 0 909300 -599.70051 -599.70051 -1.1034417 -0.64017664 -1.2558486 -1.4143 -599.70051 0 909400 -599.70051 -599.70051 0.61049522 0.094033157 1.4737466 0.26370587 -599.70051 0 909500 -599.70051 -599.70051 -0.011300093 0.021098005 -0.065894583 0.010896298 -599.70051 0 909513 -599.70051 -599.70051 0.13095695 0.13030995 0.12994118 0.13261971 -599.70051 0 Loop time of 1.16177 on 1 procs for 319 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.699939367 -599.700512381 -599.700512381 Force two-norm initial, final = 2.34339 0.000398103 Force max component initial, final = 1.65393 0.000224414 Final line search alpha, max atom move = 1 0.000224414 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8761 | 0.8761 | 0.8761 | 0.0 | 75.41 Neigh | 0.16505 | 0.16505 | 0.16505 | 0.0 | 14.21 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 2.00 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.03 Other | | 0.0969 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909513 -599.56437 -599.56437 393.71656 1024.1755 -898.3236 1055.2977 -599.56437 0 909600 -599.56884 -599.56884 15.250831 -1.6225116 -12.40059 59.775596 -599.56884 0 909700 -599.56888 -599.56888 0.23716314 0.19884798 0.78492789 -0.27228644 -599.56888 0 909800 -599.56888 -599.56888 -0.071206872 -0.25221371 0.00099231437 0.037600784 -599.56888 0 909900 -599.56888 -599.56888 -0.36220345 -0.077683113 -0.71829246 -0.29063479 -599.56888 0 910000 -599.56888 -599.56888 -0.033314493 0.00048541447 -0.026381802 -0.074047092 -599.56888 0 910100 -599.56888 -599.56888 0.050261507 0.041294804 0.063035397 0.046454319 -599.56888 0 910200 -599.56888 -599.56888 0.0044653318 -0.0066850658 0.010168558 0.009912503 -599.56888 0 910236 -599.56888 -599.56888 -0.004965184 -0.0033211658 -0.00034252544 -0.011231861 -599.56888 0 Loop time of 2.55436 on 1 procs for 723 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.5643695 -599.568882214 -599.568882214 Force two-norm initial, final = 2.95522 2.13534e-05 Force max component initial, final = 1.78568 1.90046e-05 Final line search alpha, max atom move = 1 1.90046e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 73.03 Neigh | 0.3187 | 0.3187 | 0.3187 | 0.0 | 12.48 Comm | 0.069599 | 0.069599 | 0.069599 | 0.0 | 2.72 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.03 Other | | 0.2996 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 137 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910236 -599.25288 -599.25288 913.9997 991.20831 -737.05501 2487.8458 -599.25288 0 910300 -599.274 -599.274 86.215704 -40.481232 192.38758 106.74077 -599.274 0 910400 -599.27472 -599.27472 -29.663367 -32.007128 -37.224061 -19.758911 -599.27472 0 910500 -599.27473 -599.27473 0.24608871 2.1702207 -2.8228512 1.3908967 -599.27473 0 910600 -599.27473 -599.27473 1.4229459 0.69417151 2.5883002 0.98636608 -599.27473 0 910700 -599.27473 -599.27473 -0.15611927 -0.055021835 -0.10232155 -0.31101442 -599.27473 0 910800 -599.27473 -599.27473 0.04373326 -0.14354068 0.30086976 -0.026129298 -599.27473 0 910900 -599.27473 -599.27473 0.032306208 0.029589163 0.021692842 0.045636619 -599.27473 0 911000 -599.27473 -599.27473 -0.0067624697 -0.011625711 -0.0052989337 -0.0033627644 -599.27473 0 911100 -599.27473 -599.27473 8.5398193e-05 -0.00013547566 0.00042828844 -3.6618203e-05 -599.27473 0 911200 -599.27473 -599.27473 0.00027306614 0.0004535025 9.5324941e-05 0.00027037098 -599.27473 0 911300 -599.27473 -599.27473 2.6956437e-07 -4.0793483e-05 -4.4674012e-05 8.6276188e-05 -599.27473 0 911380 -599.27473 -599.27473 1.7178624e-07 2.3296716e-07 7.793865e-08 2.0445292e-07 -599.27473 0 Loop time of 3.853 on 1 procs for 1144 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.252876939 -599.274731389 -599.274731389 Force two-norm initial, final = 4.83401 5.49786e-10 Force max component initial, final = 4.21027 3.94337e-10 Final line search alpha, max atom move = 1 3.94337e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0075 | 3.0075 | 3.0075 | 0.0 | 78.06 Neigh | 0.28823 | 0.28823 | 0.28823 | 0.0 | 7.48 Comm | 0.15982 | 0.15982 | 0.15982 | 0.0 | 4.15 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.04 Other | | 0.3957 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911380 -598.80654 -598.80654 1368.04 844.66439 -538.00881 3797.4644 -598.80654 0 911400 -598.84763 -598.84763 -1182.3267 -947.92092 -594.37708 -2004.6821 -598.84763 0 911500 -598.85318 -598.85318 -4.0575595 -12.255437 -7.0076535 7.0904118 -598.85318 0 911600 -598.85336 -598.85336 -1.2503126 -1.8374153 -1.3506044 -0.56291823 -598.85336 0 911700 -598.85337 -598.85337 2.1519162 2.4779277 4.3129288 -0.33510797 -598.85337 0 911800 -598.85337 -598.85337 -0.19469568 -0.34661456 -0.028566299 -0.20890617 -598.85337 0 911900 -598.85337 -598.85337 -0.027723273 0.021734747 -0.11245636 0.0075517986 -598.85337 0 911935 -598.85337 -598.85337 -0.019373921 0.022846974 -0.042550241 -0.038418496 -598.85337 0 Loop time of 2.17073 on 1 procs for 555 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.806538555 -598.85337081 -598.85337081 Force two-norm initial, final = 6.86037 0.000110131 Force max component initial, final = 6.42856 7.20732e-05 Final line search alpha, max atom move = 1 7.20732e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 73.22 Neigh | 0.37672 | 0.37672 | 0.37672 | 0.0 | 17.35 Comm | 0.072601 | 0.072601 | 0.072601 | 0.0 | 3.34 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.131 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911935 -598.29543 -598.29543 1636.2559 614.24448 -357.03662 4651.5599 -598.29543 0 912000 -598.359 -598.359 38.939138 412.51262 -195.64939 -100.04581 -598.359 0 912100 -598.36209 -598.36209 0.3573106 -12.341874 2.0434305 11.370375 -598.36209 0 912200 -598.36212 -598.36212 8.0283231 -10.980275 20.09374 14.971505 -598.36212 0 912300 -598.36212 -598.36212 -1.9751201 -2.3603087 -1.5010744 -2.0639771 -598.36212 0 912400 -598.36212 -598.36212 0.23229645 -0.039381777 -0.2193825 0.95565364 -598.36212 0 912500 -598.36212 -598.36212 0.095043072 0.074623915 0.095622983 0.11488232 -598.36212 0 912600 -598.36212 -598.36212 -0.021293378 -0.032644969 -0.027995696 -0.0032394693 -598.36212 0 912700 -598.36212 -598.36212 -0.00024983725 -2.4351454e-05 -0.00058504632 -0.00014011399 -598.36212 0 912800 -598.36212 -598.36212 -6.6187629e-08 -9.6972052e-08 -1.0922437e-07 7.6335293e-09 -598.36212 0 912900 -598.36212 -598.36212 1.7651926e-08 -1.155032e-08 -2.6381325e-11 6.453248e-08 -598.36212 0 912952 -598.36212 -598.36212 9.8380466e-08 6.341756e-09 4.262139e-08 2.4617825e-07 -598.36212 0 Loop time of 3.71068 on 1 procs for 1017 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.295430551 -598.362119538 -598.362119538 Force two-norm initial, final = 8.22789 4.307e-10 Force max component initial, final = 7.87808 4.16888e-10 Final line search alpha, max atom move = 1 4.16888e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6802 | 2.6802 | 2.6802 | 0.0 | 72.23 Neigh | 0.49373 | 0.49373 | 0.49373 | 0.0 | 13.31 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 3.60 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.01098 | 0.01098 | 0.01098 | 0.0 | 0.30 Other | | 0.3919 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912952 -597.77981 -597.77981 1721.8687 384.01176 -215.24514 4996.8394 -597.77981 0 913000 -597.84993 -597.84993 -407.51452 -815.11928 -162.72038 -244.70389 -597.84993 0 913100 -597.85405 -597.85405 -13.300511 -78.001904 22.5312 15.569172 -597.85405 0 913200 -597.8542 -597.8542 -3.6797183 -10.293191 -0.80096133 0.054997374 -597.8542 0 913300 -597.85421 -597.85421 1.7189366 8.516657 14.206711 -17.566559 -597.85421 0 913400 -597.85421 -597.85421 -0.20772626 0.69489048 0.28444766 -1.6025169 -597.85421 0 913500 -597.85422 -597.85422 0.35720975 0.7259222 -0.17897614 0.52468318 -597.85422 0 913600 -597.85422 -597.85422 0.017216157 -0.22042299 0.12002377 0.1520477 -597.85422 0 913700 -597.85422 -597.85422 -0.0021050212 -0.0066846552 -0.0070086741 0.0073782658 -597.85422 0 913800 -597.85422 -597.85422 0.0001142282 -0.00087338644 -0.00055889829 0.0017749693 -597.85422 0 913900 -597.85422 -597.85422 3.1998409e-06 1.7325569e-05 1.5155886e-05 -2.2881933e-05 -597.85422 0 913984 -597.85422 -597.85422 3.2639716e-06 2.94392e-06 1.9984562e-06 4.8495386e-06 -597.85422 0 Loop time of 3.81593 on 1 procs for 1032 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.779808823 -597.854215578 -597.854215578 Force two-norm initial, final = 8.77274 1.02042e-08 Force max component initial, final = 8.46772 8.21737e-09 Final line search alpha, max atom move = 1 8.21737e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7331 | 2.7331 | 2.7331 | 0.0 | 71.62 Neigh | 0.61669 | 0.61669 | 0.61669 | 0.0 | 16.16 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 3.90 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.03 Other | | 0.3158 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 298 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913984 -597.29586 -597.29586 1649.6121 140.05145 -120.5421 4929.327 -597.29586 0 914000 -597.35752 -597.35752 -115.67505 71.277457 -99.4331 -318.86949 -597.35752 0 914100 -597.36683 -597.36683 2.558636 -31.914415 1.378638 38.211685 -597.36683 0 914200 -597.36694 -597.36694 -3.9307194 -6.9451125 -5.5914738 0.74442803 -597.36694 0 914300 -597.36695 -597.36695 3.7805847 1.0247315 3.9913149 6.3257077 -597.36695 0 914400 -597.36696 -597.36696 2.9584137 4.9328632 4.0458548 -0.10347684 -597.36696 0 914500 -597.36696 -597.36696 0.95027062 0.90719825 1.2268334 0.71678019 -597.36696 0 914600 -597.36696 -597.36696 -1.1906118 -0.98569114 -1.4325277 -1.1536167 -597.36696 0 914700 -597.36696 -597.36696 -0.16203407 -0.21049935 -0.1245079 -0.15109496 -597.36696 0 914800 -597.36696 -597.36696 0.01407926 0.013513282 0.028255702 0.00046879722 -597.36696 0 914868 -597.36696 -597.36696 7.0432813e-06 1.1061639e-05 4.6273171e-05 -3.6204966e-05 -597.36696 0 Loop time of 3.30274 on 1 procs for 884 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.295859881 -597.366957142 -597.366957142 Force two-norm initial, final = 8.62706 4.91766e-07 Force max component initial, final = 8.35861 1.07926e-07 Final line search alpha, max atom move = 1 1.07926e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3519 | 2.3519 | 2.3519 | 0.0 | 71.21 Neigh | 0.57104 | 0.57104 | 0.57104 | 0.0 | 17.29 Comm | 0.065861 | 0.065861 | 0.065861 | 0.0 | 1.99 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.03 Other | | 0.3126 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 242 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914868 -596.85903 -596.85903 1531.3912 11.110002 -56.732405 4639.7959 -596.85903 0 914900 -596.91724 -596.91724 492.60458 -438.51619 587.18317 1329.1468 -596.91724 0 915000 -596.92096 -596.92096 28.602927 121.63601 -61.19275 25.365523 -596.92096 0 915100 -596.92113 -596.92113 -11.983587 -6.1500324 2.7560967 -32.556826 -596.92113 0 915200 -596.92114 -596.92114 0.65077117 0.8139008 1.9394715 -0.8010588 -596.92114 0 915300 -596.92114 -596.92114 0.66666256 0.18844672 1.8074369 0.0041040113 -596.92114 0 915400 -596.92114 -596.92114 -0.013545762 -0.013654124 -0.046530203 0.01954704 -596.92114 0 915413 -596.92114 -596.92114 0.02124433 0.011756482 0.038525642 0.013450865 -596.92114 0 Loop time of 2.25422 on 1 procs for 545 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.859033401 -596.921140461 -596.921140461 Force two-norm initial, final = 8.11178 0.000132663 Force max component initial, final = 7.87262 6.54045e-05 Final line search alpha, max atom move = 1 6.54045e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 62.84 Neigh | 0.55428 | 0.55428 | 0.55428 | 0.0 | 24.59 Comm | 0.051208 | 0.051208 | 0.051208 | 0.0 | 2.27 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.03 Other | | 0.2313 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915413 -596.4758 -596.4758 1369.8236 -76.738593 -21.164688 4207.3742 -596.4758 0 915500 -596.52582 -596.52582 -126.91903 -99.971382 -11.2381 -269.54761 -596.52582 0 915600 -596.52662 -596.52662 0.86596411 -8.4318289 16.921601 -5.8918803 -596.52662 0 915700 -596.52663 -596.52663 0.18000414 -1.4517071 -0.8147045 2.806424 -596.52663 0 915800 -596.52663 -596.52663 0.31103453 0.53860572 0.56886495 -0.17436707 -596.52663 0 915900 -596.52663 -596.52663 -0.084527835 -0.13600465 -0.030703588 -0.086875265 -596.52663 0 916000 -596.52663 -596.52663 -0.18743792 -0.13741189 -0.34250091 -0.082400963 -596.52663 0 916100 -596.52663 -596.52663 -0.099279138 -0.16062701 -0.11834763 -0.018862777 -596.52663 0 916200 -596.52663 -596.52663 -0.011484861 -0.02316238 -0.0022993596 -0.0089928425 -596.52663 0 916300 -596.52663 -596.52663 0.00055617807 0.0036442422 -0.0053900883 0.0034143803 -596.52663 0 916350 -596.52663 -596.52663 -3.0009111e-06 0.00069166239 -0.00035802965 -0.00034263548 -596.52663 0 Loop time of 3.34612 on 1 procs for 937 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.475797187 -596.52662924 -596.52662924 Force two-norm initial, final = 7.35312 1.51207e-06 Force max component initial, final = 7.14327 1.17507e-06 Final line search alpha, max atom move = 1 1.17507e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.552 | 2.552 | 2.552 | 0.0 | 76.27 Neigh | 0.44355 | 0.44355 | 0.44355 | 0.0 | 13.26 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 3.70 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.03 Other | | 0.2254 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916350 -596.51171 -596.51171 46.278676 11.006608 -17.098473 144.92789 -596.51171 0 916400 -596.51177 -596.51177 -0.86102898 -2.4419211 -0.28875354 0.1475877 -596.51177 0 916500 -596.51178 -596.51178 0.10713069 -0.015252771 0.75252826 -0.41588343 -596.51178 0 916600 -596.51178 -596.51178 0.043879387 0.049032842 0.052456194 0.030149123 -596.51178 0 916700 -596.51178 -596.51178 0.0091905354 0.0038524372 0.01548621 0.0082329588 -596.51178 0 916800 -596.51178 -596.51178 -0.00017737214 0.00013312623 2.7521318e-05 -0.00069276397 -596.51178 0 916816 -596.51178 -596.51178 -0.0005664823 -0.00079193406 -0.00012105319 -0.00078645966 -596.51178 0 Loop time of 1.57378 on 1 procs for 466 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.511707438 -596.511776421 -596.511776421 Force two-norm initial, final = 0.255558 2.00314e-06 Force max component initial, final = 0.2462 1.34534e-06 Final line search alpha, max atom move = 1 1.34534e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 78.36 Neigh | 0.11074 | 0.11074 | 0.11074 | 0.0 | 7.04 Comm | 0.041312 | 0.041312 | 0.041312 | 0.0 | 2.62 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.04 Other | | 0.1878 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916816 -596.13249 -596.13249 1187.5415 -130.70662 -7.1315875 3700.4627 -596.13249 0 916900 -596.17099 -596.17099 -103.39059 -45.834435 -240.90829 -23.429047 -596.17099 0 917000 -596.17172 -596.17172 -8.0935721 -10.639591 -0.72031792 -12.920807 -596.17172 0 917100 -596.17173 -596.17173 1.9292479 0.39624633 5.2783038 0.11319344 -596.17173 0 917200 -596.17173 -596.17173 -1.1469783 -0.94361111 -2.5466203 0.049296444 -596.17173 0 917300 -596.17173 -596.17173 -0.23273849 -0.28556485 -0.094252267 -0.31839836 -596.17173 0 917377 -596.17173 -596.17173 0.00024397356 -0.022007521 0.0053179456 0.017421496 -596.17173 0 Loop time of 2.13199 on 1 procs for 561 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.132486033 -596.171732394 -596.171732394 Force two-norm initial, final = 6.4676 9.73049e-05 Force max component initial, final = 6.28638 3.74083e-05 Final line search alpha, max atom move = 1 3.74083e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 66.84 Neigh | 0.43536 | 0.43536 | 0.43536 | 0.0 | 20.42 Comm | 0.090703 | 0.090703 | 0.090703 | 0.0 | 4.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.03 Other | | 0.1801 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917377 -595.85627 -595.85627 996.18804 -168.72998 11.367928 3145.9262 -595.85627 0 917400 -595.88171 -595.88171 19.442269 -4.7547977 34.586979 28.494625 -595.88171 0 917500 -595.88495 -595.88495 -12.739291 38.879972 -54.681746 -22.4161 -595.88495 0 917600 -595.88499 -595.88499 -10.30991 -15.783098 -8.7974699 -6.3491609 -595.88499 0 917700 -595.88499 -595.88499 -0.56670426 -1.4310705 0.95234379 -1.221386 -595.88499 0 917800 -595.88499 -595.88499 -0.39456737 0.73261633 -0.0089281965 -1.9073902 -595.88499 0 917900 -595.88499 -595.88499 -0.41684087 -0.48315254 -0.92910143 0.16173134 -595.88499 0 918000 -595.88499 -595.88499 0.36696129 0.30106346 0.52981536 0.27000505 -595.88499 0 918100 -595.88499 -595.88499 -0.23230626 -0.46110701 0.11735634 -0.35316811 -595.88499 0 918198 -595.88499 -595.88499 -0.014112873 0.05001143 -0.0051803265 -0.087169723 -595.88499 0 Loop time of 2.9045 on 1 procs for 821 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.856271994 -595.884991345 -595.884991345 Force two-norm initial, final = 5.50256 0.00017186 Force max component initial, final = 5.34709 0.000148161 Final line search alpha, max atom move = 1 0.000148161 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2174 | 2.2174 | 2.2174 | 0.0 | 76.34 Neigh | 0.32915 | 0.32915 | 0.32915 | 0.0 | 11.33 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 5.40 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Other | | 0.2 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918198 -595.629 -595.629 815.22294 -169.66944 8.5263984 2606.8119 -595.629 0 918200 -595.6303 -595.6303 25.564232 209.74079 201.51416 -334.56225 -595.6303 0 918300 -595.64879 -595.64879 -19.925831 16.325469 -64.098863 -12.004099 -595.64879 0 918400 -595.64893 -595.64893 -1.5135287 -3.1667517 0.048965597 -1.4227999 -595.64893 0 918500 -595.64894 -595.64894 -0.78373887 1.169407 -0.73241602 -2.7882076 -595.64894 0 918600 -595.64894 -595.64894 -0.29413985 -0.52132728 -0.024869251 -0.33622302 -595.64894 0 918700 -595.64894 -595.64894 0.080886658 -0.0093718627 0.085555186 0.16647665 -595.64894 0 918800 -595.64894 -595.64894 -0.0032223523 0.033496827 -0.026302192 -0.016861693 -595.64894 0 918900 -595.64894 -595.64894 0.00055675507 -0.00020908078 0.0008442484 0.0010350976 -595.64894 0 919000 -595.64894 -595.64894 2.2868263e-07 7.4129318e-07 8.5164168e-07 -9.0688697e-07 -595.64894 0 919100 -595.64894 -595.64894 -6.0102552e-08 -1.5405359e-08 -5.7854867e-10 -1.6432375e-07 -595.64894 0 919140 -595.64894 -595.64894 7.788624e-09 9.0289919e-09 5.8551345e-09 8.4817457e-09 -595.64894 0 Loop time of 3.44211 on 1 procs for 942 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.629004913 -595.648938318 -595.648938318 Force two-norm initial, final = 4.56191 2.40727e-11 Force max component initial, final = 4.43276 1.53598e-11 Final line search alpha, max atom move = 1 1.53598e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4666 | 2.4666 | 2.4666 | 0.0 | 71.66 Neigh | 0.50648 | 0.50648 | 0.50648 | 0.0 | 14.71 Comm | 0.14544 | 0.14544 | 0.14544 | 0.0 | 4.23 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.03 Other | | 0.3222 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919140 -595.44823 -595.44823 631.88713 -180.32059 1.5080687 2074.4739 -595.44823 0 919200 -595.46074 -595.46074 7.2946853 12.896886 -38.623066 47.610237 -595.46074 0 919300 -595.46105 -595.46105 -4.4156461 -9.8920274 -1.6495032 -1.7054077 -595.46105 0 919400 -595.46106 -595.46106 -0.1087042 0.59150883 0.1509175 -1.0685389 -595.46106 0 919500 -595.46106 -595.46106 0.012552268 -2.7527881 1.8379221 0.95252281 -595.46106 0 919539 -595.46106 -595.46106 0.021073508 0.031696447 0.095951425 -0.064427348 -595.46106 0 Loop time of 1.61145 on 1 procs for 399 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.44822625 -595.461057991 -595.461057991 Force two-norm initial, final = 3.63617 0.000213479 Force max component initial, final = 3.52889 0.000163268 Final line search alpha, max atom move = 1 0.000163268 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 64.92 Neigh | 0.38403 | 0.38403 | 0.38403 | 0.0 | 23.83 Comm | 0.050076 | 0.050076 | 0.050076 | 0.0 | 3.11 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1306 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 Neighbor list builds = 172 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919539 -595.31104 -595.31104 487.06069 -125.47678 7.3204645 1579.3384 -595.31104 0 919600 -595.31827 -595.31827 -10.585198 -4.6902113 -5.7130198 -21.352362 -595.31827 0 919700 -595.31854 -595.31854 -10.498065 -3.1886189 -8.591576 -19.714001 -595.31854 0 919800 -595.31855 -595.31855 -2.4929223 -1.5069873 -1.3469772 -4.6248023 -595.31855 0 919900 -595.31856 -595.31856 0.91795008 1.2912028 -0.35099587 1.8136433 -595.31856 0 920000 -595.31856 -595.31856 0.0054351614 0.064006247 -0.051122563 0.0034217995 -595.31856 0 920100 -595.31856 -595.31856 0.00014797633 0.00062312171 -0.0020476987 0.001868506 -595.31856 0 920200 -595.31856 -595.31856 8.2470987e-06 1.3366243e-05 7.1229407e-06 4.2521121e-06 -595.31856 0 920300 -595.31856 -595.31856 4.7880087e-07 -1.4251197e-07 1.7961196e-06 -2.1720506e-07 -595.31856 0 920303 -595.31856 -595.31856 9.1543415e-07 1.5096004e-06 9.2172955e-07 3.1497249e-07 -595.31856 0 Loop time of 2.70679 on 1 procs for 764 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.31103781 -595.318555345 -595.318555345 Force two-norm initial, final = 2.7661 3.07135e-09 Force max component initial, final = 2.68744 2.56944e-09 Final line search alpha, max atom move = 1 2.56944e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0348 | 2.0348 | 2.0348 | 0.0 | 75.17 Neigh | 0.34271 | 0.34271 | 0.34271 | 0.0 | 12.66 Comm | 0.085871 | 0.085871 | 0.085871 | 0.0 | 3.17 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.2423 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920303 -595.21562 -595.21562 327.82719 -100.46968 9.0313306 1074.9199 -595.21562 0 920400 -595.21921 -595.21921 5.1763141 13.049573 -3.1724457 5.6518151 -595.21921 0 920500 -595.21925 -595.21925 -0.51696113 -1.3915634 -0.0026106827 -0.15670937 -595.21925 0 920584 -595.21925 -595.21925 -0.092386786 -0.04316856 -0.16513821 -0.068853588 -595.21925 0 Loop time of 1.20706 on 1 procs for 281 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.215620041 -595.219253065 -595.219253065 Force two-norm initial, final = 1.88633 0.000357551 Force max component initial, final = 1.82955 0.000281113 Final line search alpha, max atom move = 1 0.000281113 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80757 | 0.80757 | 0.80757 | 0.0 | 66.90 Neigh | 0.24066 | 0.24066 | 0.24066 | 0.0 | 19.94 Comm | 0.081214 | 0.081214 | 0.081214 | 0.0 | 6.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.03 Other | | 0.07724 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920584 -595.16086 -595.16086 183.864 -66.853522 2.3917712 616.05375 -595.16086 0 920600 -595.16188 -595.16188 7.2038481 145.677 55.82326 -179.88872 -595.16188 0 920700 -595.16207 -595.16207 -5.7074683 0.41243057 -13.947576 -3.5872594 -595.16207 0 920800 -595.16207 -595.16207 -0.94045726 -0.67847977 -1.3811588 -0.7617332 -595.16207 0 920900 -595.16207 -595.16207 -0.25558753 -0.58145765 0.11841624 -0.30372119 -595.16207 0 921000 -595.16207 -595.16207 0.2100292 0.18219941 0.45749453 -0.0096063485 -595.16207 0 921100 -595.16207 -595.16207 0.063640377 0.13546703 0.025081003 0.030373095 -595.16207 0 921200 -595.16207 -595.16207 0.037362009 0.058510939 -0.0089539199 0.062529009 -595.16207 0 921300 -595.16207 -595.16207 0.026018427 0.043368774 0.0081818227 0.026504684 -595.16207 0 921377 -595.16207 -595.16207 -0.00011091301 -0.00018640677 -4.6112578e-05 -0.00010021969 -595.16207 0 Loop time of 2.73673 on 1 procs for 793 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.160858702 -595.162073266 -595.162073266 Force two-norm initial, final = 1.08268 3.8107e-07 Force max component initial, final = 1.04872 3.17357e-07 Final line search alpha, max atom move = 1 3.17357e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0526 | 2.0526 | 2.0526 | 0.0 | 75.00 Neigh | 0.27952 | 0.27952 | 0.27952 | 0.0 | 10.21 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 4.31 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.03 Other | | 0.2854 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921377 -595.1454 -595.1454 66.398265 8.6979356 2.7000445 187.79682 -595.1454 0 921400 -595.14549 -595.14549 8.4352298 7.429838 8.1261246 9.7497266 -595.14549 0 921500 -595.1455 -595.1455 -0.64176786 -0.90737215 1.1262837 -2.1442152 -595.1455 0 921600 -595.1455 -595.1455 0.32033176 0.10467001 0.58851639 0.26780888 -595.1455 0 921700 -595.1455 -595.1455 -0.24998735 -0.44740605 -0.14874202 -0.15381398 -595.1455 0 921800 -595.1455 -595.1455 0.0012901604 -0.0033127163 -0.036532896 0.043716094 -595.1455 0 921892 -595.1455 -595.1455 5.4308232e-05 0.00067722804 -0.00020231197 -0.00031199138 -595.1455 0 Loop time of 1.78178 on 1 procs for 515 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.145395067 -595.14550248 -595.14550248 Force two-norm initial, final = 0.327763 1.52898e-06 Force max component initial, final = 0.319721 1.153e-06 Final line search alpha, max atom move = 1 1.153e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 75.56 Neigh | 0.14856 | 0.14856 | 0.14856 | 0.0 | 8.34 Comm | 0.074739 | 0.074739 | 0.074739 | 0.0 | 4.19 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.2113 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921892 -595.16916 -595.16916 -95.611033 10.265447 -28.15795 -268.9406 -595.16916 0 921900 -595.16931 -595.16931 10.219823 20.481212 18.782156 -8.6038986 -595.16931 0 922000 -595.16939 -595.16939 -2.6102428 -1.2032004 -0.52005164 -6.1074764 -595.16939 0 922100 -595.16939 -595.16939 0.36327521 0.43164242 0.55811203 0.1000712 -595.16939 0 922200 -595.16939 -595.16939 -0.038134577 -0.075993344 0.054311646 -0.092722032 -595.16939 0 922300 -595.16939 -595.16939 0.011345271 0.044826704 -0.035123858 0.024332966 -595.16939 0 922400 -595.16939 -595.16939 -0.011660133 -0.016535753 -0.006511323 -0.011933322 -595.16939 0 922500 -595.16939 -595.16939 -0.00014961596 -0.00044407786 -3.5461327e-05 3.0691302e-05 -595.16939 0 922517 -595.16939 -595.16939 5.671069e-06 3.5694292e-06 5.3414982e-06 8.1022797e-06 -595.16939 0 Loop time of 2.20824 on 1 procs for 625 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.16916357 -595.169387803 -595.169387803 Force two-norm initial, final = 0.471605 2.49486e-08 Force max component initial, final = 0.457882 1.37944e-08 Final line search alpha, max atom move = 1 1.37944e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6382 | 1.6382 | 1.6382 | 0.0 | 74.19 Neigh | 0.18969 | 0.18969 | 0.18969 | 0.0 | 8.59 Comm | 0.062617 | 0.062617 | 0.062617 | 0.0 | 2.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.03 Other | | 0.3168 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922517 -595.23247 -595.23247 -206.48343 66.268054 -11.624977 -674.09337 -595.23247 0 922600 -595.23395 -595.23395 1.7794828 16.914078 -8.9898071 -2.5858227 -595.23395 0 922700 -595.23399 -595.23399 -0.13853752 -0.28493896 3.9901375 -4.1208111 -595.23399 0 922800 -595.23399 -595.23399 -0.7093769 0.0096930191 -1.4595977 -0.67822603 -595.23399 0 922900 -595.23399 -595.23399 0.33305866 0.55337147 0.084515424 0.36128909 -595.23399 0 923000 -595.23399 -595.23399 0.0043950256 0.31523301 -0.21094662 -0.091101316 -595.23399 0 923100 -595.23399 -595.23399 -0.072183953 -0.10146601 -0.044800664 -0.070285183 -595.23399 0 923195 -595.23399 -595.23399 0.0127335 0.017908252 0.0017121607 0.018580086 -595.23399 0 Loop time of 2.39386 on 1 procs for 678 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.232470691 -595.233992452 -595.233992452 Force two-norm initial, final = 1.1833 5.79131e-05 Force max component initial, final = 1.14762 3.16317e-05 Final line search alpha, max atom move = 1 3.16317e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6846 | 1.6846 | 1.6846 | 0.0 | 70.37 Neigh | 0.32755 | 0.32755 | 0.32755 | 0.0 | 13.68 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 6.32 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.2294 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923195 -595.33694 -595.33694 -339.5437 83.28573 -11.011368 -1090.9055 -595.33694 0 923200 -595.3395 -595.3395 -514.87807 -318.514 -353.85343 -872.26678 -595.3395 0 923300 -595.34094 -595.34094 -3.0419874 0.63922844 -5.5932982 -4.1718924 -595.34094 0 923400 -595.34098 -595.34098 -1.1139356 -6.9854693 3.2254692 0.41819336 -595.34098 0 923500 -595.34098 -595.34098 -1.2223746 0.29160709 -1.2239168 -2.7348141 -595.34098 0 923600 -595.34098 -595.34098 0.007550084 0.040720483 -0.020530935 0.0024607039 -595.34098 0 923700 -595.34098 -595.34098 0.001843979 -0.00036265932 0.0015761086 0.0043184877 -595.34098 0 923800 -595.34098 -595.34098 4.2119206e-05 -2.6154392e-05 0.00016430641 -1.1794402e-05 -595.34098 0 923900 -595.34098 -595.34098 7.2386736e-09 6.1503521e-08 -1.2697672e-07 8.718922e-08 -595.34098 0 923989 -595.34098 -595.34098 -1.0759404e-07 -9.6562245e-08 1.6778026e-07 -3.9400013e-07 -595.34098 0 Loop time of 2.86303 on 1 procs for 794 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.336936589 -595.340983423 -595.340983423 Force two-norm initial, final = 1.91113 7.66222e-10 Force max component initial, final = 1.85701 6.70689e-10 Final line search alpha, max atom move = 1 6.70689e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0337 | 2.0337 | 2.0337 | 0.0 | 71.03 Neigh | 0.36756 | 0.36756 | 0.36756 | 0.0 | 12.84 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 6.41 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.2771 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923989 -595.48367 -595.48367 -466.2341 118.25799 -2.8708031 -1514.0895 -595.48367 0 924000 -595.48986 -595.48986 102.29923 152.13106 -200.77479 355.54142 -595.48986 0 924100 -595.49144 -595.49144 4.5154161 8.0651441 1.1738582 4.307246 -595.49144 0 924200 -595.49151 -595.49151 -5.6081707 -11.399986 -3.086024 -2.3385025 -595.49151 0 924300 -595.49152 -595.49152 0.84386565 0.5877892 1.7499131 0.19389462 -595.49152 0 924400 -595.49152 -595.49152 0.11930909 0.0415777 -0.32242638 0.63877593 -595.49152 0 924500 -595.49152 -595.49152 -0.018068624 0.27152123 -0.24197232 -0.083754778 -595.49152 0 924600 -595.49152 -595.49152 -0.010389431 -0.0059844778 -0.0075840076 -0.017599807 -595.49152 0 924700 -595.49152 -595.49152 1.9247864e-05 2.2116807e-05 1.6840093e-05 1.8786692e-05 -595.49152 0 924790 -595.49152 -595.49152 1.0495591e-07 -3.4003778e-08 3.2787222e-07 2.0999281e-08 -595.49152 0 Loop time of 2.8797 on 1 procs for 801 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.483674712 -595.491516138 -595.491516138 Force two-norm initial, final = 2.65145 8.1014e-10 Force max component initial, final = 2.57692 5.57897e-10 Final line search alpha, max atom move = 1 5.57897e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.01 | 2.01 | 2.01 | 0.0 | 69.80 Neigh | 0.37835 | 0.37835 | 0.37835 | 0.0 | 13.14 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 5.71 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.03 Other | | 0.3258 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924790 -595.67483 -595.67483 -596.59696 136.01651 -3.6714066 -1922.136 -595.67483 0 924800 -595.68485 -595.68485 247.54865 49.468402 -157.25853 850.43607 -595.68485 0 924900 -595.68758 -595.68758 1.7839207 28.688856 -17.856709 -5.4803846 -595.68758 0 925000 -595.68774 -595.68774 -6.6476276 -4.0216709 -4.2107507 -11.710461 -595.68774 0 925100 -595.68774 -595.68774 -1.6079355 -1.5824584 -0.1404167 -3.1009313 -595.68774 0 925200 -595.68774 -595.68774 0.15417044 0.11722457 0.12631678 0.21896997 -595.68774 0 925300 -595.68774 -595.68774 -0.012462091 -0.028911761 0.030840083 -0.039314596 -595.68774 0 925400 -595.68774 -595.68774 -0.0020968025 0.0026929215 -0.0081532027 -0.00083012627 -595.68774 0 925444 -595.68774 -595.68774 -0.00083256659 0.00041950481 -0.0023371988 -0.00058000582 -595.68774 0 Loop time of 2.35606 on 1 procs for 654 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.674827513 -595.687738699 -595.687738699 Force two-norm initial, final = 3.36448 9.05842e-06 Force max component initial, final = 3.27057 3.97565e-06 Final line search alpha, max atom move = 1 3.97565e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7095 | 1.7095 | 1.7095 | 0.0 | 72.56 Neigh | 0.35587 | 0.35587 | 0.35587 | 0.0 | 15.10 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 5.24 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.03 Other | | 0.1663 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 Neighbor list builds = 178 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925444 -595.91317 -595.91317 -719.95707 156.07418 1.8045763 -2317.75 -595.91317 0 925500 -595.93158 -595.93158 -38.161842 66.793728 -96.782312 -84.496942 -595.93158 0 925600 -595.93242 -595.93242 2.895524 3.2459437 2.204958 3.2356704 -595.93242 0 925700 -595.93243 -595.93243 -1.6308829 -3.1366835 -0.55604118 -1.1999239 -595.93243 0 925800 -595.93244 -595.93244 -0.76216046 0.19857156 -0.75128429 -1.7337687 -595.93244 0 925900 -595.93244 -595.93244 0.33600003 0.22181548 0.54892538 0.23725924 -595.93244 0 926000 -595.93244 -595.93244 0.19214616 0.23845824 0.24661772 0.09136251 -595.93244 0 926100 -595.93244 -595.93244 0.075852244 0.28428978 0.11764261 -0.17437566 -595.93244 0 926200 -595.93244 -595.93244 -0.01189339 -0.014471932 -0.007784107 -0.013424132 -595.93244 0 926300 -595.93244 -595.93244 -0.00037830667 -0.0045793086 -0.0016390504 0.005083439 -595.93244 0 926355 -595.93244 -595.93244 0.0023654893 0.0084868917 0.0027524961 -0.0041429199 -595.93244 0 Loop time of 2.97429 on 1 procs for 911 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.913170039 -595.932435981 -595.932435981 Force two-norm initial, final = 4.05687 1.82783e-05 Force max component initial, final = 3.94244 1.44298e-05 Final line search alpha, max atom move = 1 1.44298e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2146 | 2.2146 | 2.2146 | 0.0 | 74.46 Neigh | 0.36641 | 0.36641 | 0.36641 | 0.0 | 12.32 Comm | 0.099003 | 0.099003 | 0.099003 | 0.0 | 3.33 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.03 Other | | 0.293 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 173 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926355 -596.20152 -596.20152 -858.5813 139.52189 0.61693665 -2715.8827 -596.20152 0 926400 -596.22705 -596.22705 -386.3862 -611.05329 -472.78445 -75.320847 -596.22705 0 926500 -596.22851 -596.22851 62.7864 26.365349 187.56065 -25.566798 -596.22851 0 926600 -596.22853 -596.22853 -2.3667238 -1.7961052 -3.9741397 -1.3299265 -596.22853 0 926700 -596.22853 -596.22853 0.24277535 0.79726703 -1.0337799 0.96483894 -596.22853 0 926800 -596.22853 -596.22853 0.43847353 0.44823793 0.70239411 0.16478856 -596.22853 0 926880 -596.22853 -596.22853 0.022439876 0.028545686 0.0078822634 0.03089168 -596.22853 0 Loop time of 1.91399 on 1 procs for 525 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.201516657 -596.228533478 -596.228533478 Force two-norm initial, final = 4.74963 7.3171e-05 Force max component initial, final = 4.61785 5.25256e-05 Final line search alpha, max atom move = 1 5.25256e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3858 | 1.3858 | 1.3858 | 0.0 | 72.40 Neigh | 0.34658 | 0.34658 | 0.34658 | 0.0 | 18.11 Comm | 0.037633 | 0.037633 | 0.037633 | 0.0 | 1.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.03 Other | | 0.1432 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926880 -596.54213 -596.54213 -996.05997 103.89316 4.7291118 -3096.8022 -596.54213 0 926900 -596.57409 -596.57409 394.81605 1139.0448 462.05478 -416.65145 -596.57409 0 927000 -596.57773 -596.57773 -46.717621 -55.250048 -49.850615 -35.052201 -596.57773 0 927100 -596.57804 -596.57804 3.2175813 4.6471268 2.0802654 2.9253517 -596.57804 0 927200 -596.57805 -596.57805 -0.24763136 1.2709427 -2.3870977 0.37326092 -596.57805 0 927300 -596.57805 -596.57805 -0.1121045 0.26471876 -0.0095564165 -0.59147585 -596.57805 0 927400 -596.57805 -596.57805 -0.16409478 -0.060435929 -0.16208084 -0.26976756 -596.57805 0 927493 -596.57805 -596.57805 -0.024048706 -0.054460011 -0.012168382 -0.0055177238 -596.57805 0 Loop time of 1.1941 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.542129759 -596.578046717 -596.578046717 Force two-norm initial, final = 5.41242 0.000111915 Force max component initial, final = 5.26311 9.25015e-05 Final line search alpha, max atom move = 1 9.25015e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8305 | 0.8305 | 0.8305 | 0.0 | 69.55 Neigh | 0.20933 | 0.20933 | 0.20933 | 0.0 | 17.53 Comm | 0.047031 | 0.047031 | 0.047031 | 0.0 | 3.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.06 Other | | 0.1064 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 197 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927493 -596.93608 -596.93608 -1134.1694 46.452053 22.128351 -3471.0885 -596.93608 0 927500 -596.96681 -596.96681 -349.56874 -1199.3216 -145.90334 296.51878 -596.96681 0 927600 -596.98146 -596.98146 43.597242 -64.025972 30.736271 164.08143 -596.98146 0 927700 -596.98176 -596.98176 -0.73358369 -5.2110006 3.477341 -0.46709146 -596.98176 0 927800 -596.98177 -596.98177 -5.9465611 -6.6248757 -21.953045 10.738237 -596.98177 0 927900 -596.98177 -596.98177 -0.62699505 0.11881622 -1.9171473 -0.082654077 -596.98177 0 928000 -596.98177 -596.98177 0.76850349 0.84772636 0.31548397 1.1423001 -596.98177 0 928100 -596.98177 -596.98177 0.016981277 -1.4523399 -0.13144642 1.6347302 -596.98177 0 928200 -596.98177 -596.98177 0.0059663644 0.047039368 -0.076757805 0.047617529 -596.98177 0 928300 -596.98177 -596.98177 4.1050058e-06 2.2537676e-06 -6.9011598e-06 1.6962409e-05 -596.98177 0 928400 -596.98177 -596.98177 4.6954514e-09 4.2351386e-09 -1.0814325e-08 2.066554e-08 -596.98177 0 928445 -596.98177 -596.98177 -8.1234758e-09 -3.0662022e-08 1.2489192e-08 -6.1975966e-09 -596.98177 0 Loop time of 3.21072 on 1 procs for 952 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.936080264 -596.981767653 -596.981767653 Force two-norm initial, final = 6.06252 5.81083e-11 Force max component initial, final = 5.89613 5.20487e-11 Final line search alpha, max atom move = 1 5.20487e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3417 | 2.3417 | 2.3417 | 0.0 | 72.93 Neigh | 0.48187 | 0.48187 | 0.48187 | 0.0 | 15.01 Comm | 0.1365 | 0.1365 | 0.1365 | 0.0 | 4.25 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.03 Other | | 0.2493 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928445 -597.38134 -597.38134 -1247.2296 -47.937209 42.215168 -3735.9668 -597.38134 0 928500 -597.43386 -597.43386 100.46228 213.74911 -206.1939 293.83164 -597.43386 0 928600 -597.43604 -597.43604 -17.46155 -65.332545 -44.434198 57.382093 -597.43604 0 928700 -597.43612 -597.43612 3.6897514 2.9034488 4.9018051 3.2640002 -597.43612 0 928800 -597.43613 -597.43613 -7.5624115 -7.2713751 -7.1629766 -8.2528829 -597.43613 0 928900 -597.43614 -597.43614 -0.029026922 0.044902919 -0.096285243 -0.035698442 -597.43614 0 929000 -597.43614 -597.43614 -0.0049266141 -0.0041864925 -0.018361303 0.0077679533 -597.43614 0 929100 -597.43614 -597.43614 -0.00083383204 -0.018258886 0.0071381487 0.0086192417 -597.43614 0 929200 -597.43614 -597.43614 -2.0486521e-06 -7.0230991e-06 -1.1055948e-05 1.1933091e-05 -597.43614 0 929300 -597.43614 -597.43614 3.4382277e-08 -9.9423857e-08 6.5661782e-07 -4.5404713e-07 -597.43614 0 929343 -597.43614 -597.43614 4.0779725e-08 2.8448516e-08 5.4877882e-08 3.9012776e-08 -597.43614 0 Loop time of 2.74933 on 1 procs for 898 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.381342466 -597.436138288 -597.436138288 Force two-norm initial, final = 6.52926 1.69222e-10 Force max component initial, final = 6.34235 9.31111e-11 Final line search alpha, max atom move = 1 9.31111e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 67.80 Neigh | 0.50211 | 0.50211 | 0.50211 | 0.0 | 18.26 Comm | 0.074392 | 0.074392 | 0.074392 | 0.0 | 2.71 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.03 Other | | 0.3077 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 284 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929343 -597.86866 -597.86866 -1318.8256 -151.83865 103.20631 -3907.8444 -597.86866 0 929400 -597.92728 -597.92728 -569.1748 -1020.2266 -594.23603 -93.061783 -597.92728 0 929500 -597.93012 -597.93012 67.782118 141.92864 -19.813335 81.231048 -597.93012 0 929600 -597.93021 -597.93021 10.100768 13.550423 13.854583 2.8972978 -597.93021 0 929700 -597.93021 -597.93021 -0.25631278 -0.04556314 -0.024746058 -0.69862915 -597.93021 0 929800 -597.93022 -597.93022 0.016683831 0.030830373 0.010892749 0.0083283717 -597.93022 0 929825 -597.93022 -597.93022 0.066351556 -0.0085007811 0.17321886 0.034336586 -597.93022 0 Loop time of 1.14505 on 1 procs for 482 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.868661242 -597.930216536 -597.930216536 Force two-norm initial, final = 6.83867 0.000309435 Force max component initial, final = 6.63 0.000293708 Final line search alpha, max atom move = 1 0.000293708 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7471 | 0.7471 | 0.7471 | 0.0 | 65.25 Neigh | 0.2559 | 0.2559 | 0.2559 | 0.0 | 22.35 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 3.51 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.1011 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 244 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929825 -598.37778 -598.37778 -1346.1852 -312.01123 185.21132 -3911.7558 -598.37778 0 929900 -598.43977 -598.43977 16.586555 39.966043 -14.489493 24.283115 -598.43977 0 930000 -598.44096 -598.44096 22.225236 -3.7414495 -11.424026 81.841182 -598.44096 0 930100 -598.44105 -598.44105 9.8741162 7.8782574 10.920855 10.823236 -598.44105 0 930200 -598.44106 -598.44106 2.463816 -0.52255335 6.3182382 1.5957631 -598.44106 0 930300 -598.44106 -598.44106 -0.27476172 -0.51187963 -0.13714438 -0.17526114 -598.44106 0 930400 -598.44106 -598.44106 0.010045824 0.0093365441 0.015457533 0.0053433946 -598.44106 0 930500 -598.44106 -598.44106 3.2120787e-05 -0.00013832602 -0.00011277719 0.00034746557 -598.44106 0 Loop time of 1.78936 on 1 procs for 675 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.377777973 -598.441060388 -598.441060388 Force two-norm initial, final = 6.86896 1.01612e-06 Force max component initial, final = 6.63241 5.89188e-07 Final line search alpha, max atom move = 1 5.89188e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 66.86 Neigh | 0.36915 | 0.36915 | 0.36915 | 0.0 | 20.63 Comm | 0.069097 | 0.069097 | 0.069097 | 0.0 | 3.86 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.1538 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 280 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930500 -598.87376 -598.87376 -1284.8849 -506.86089 308.92056 -3656.7144 -598.87376 0 930600 -598.92901 -598.92901 32.511788 15.824281 -44.939979 126.65106 -598.92901 0 930700 -598.92972 -598.92972 8.659803 19.686026 15.442446 -9.1490622 -598.92972 0 930800 -598.92973 -598.92973 0.79200699 1.02707 1.2045257 0.14442523 -598.92973 0 930900 -598.92973 -598.92973 0.32937987 -0.39660708 -0.36797213 1.7527188 -598.92973 0 931000 -598.92974 -598.92974 -0.17816628 -0.20917545 0.022917859 -0.34824124 -598.92974 0 931100 -598.92974 -598.92974 -0.0635452 -0.06187859 -0.041671675 -0.087085335 -598.92974 0 931200 -598.92974 -598.92974 -0.0088658024 -0.0008567906 -0.030854503 0.0051138864 -598.92974 0 931236 -598.92974 -598.92974 -0.00031601836 -0.00022382609 0.00049781392 -0.0012220429 -598.92974 0 Loop time of 2.00517 on 1 procs for 736 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.873759289 -598.929737837 -598.929737837 Force two-norm initial, final = 6.47705 2.98568e-06 Force max component initial, final = 6.19606 2.07092e-06 Final line search alpha, max atom move = 1 2.07092e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 65.39 Neigh | 0.42996 | 0.42996 | 0.42996 | 0.0 | 21.44 Comm | 0.087814 | 0.087814 | 0.087814 | 0.0 | 4.38 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.1752 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 266 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931236 -599.3025 -599.3025 -1114.8223 -724.34456 470.71111 -3090.8334 -599.3025 0 931300 -599.34112 -599.34112 0.6218522 76.137945 -61.956344 -12.316044 -599.34112 0 931400 -599.34188 -599.34188 1.8505563 -6.8470232 -0.91940005 13.318092 -599.34188 0 931500 -599.34193 -599.34193 -1.4023746 -1.3320388 -2.3040918 -0.57099333 -599.34193 0 931600 -599.34193 -599.34193 -0.91725083 -0.55173108 -1.1035184 -1.096503 -599.34193 0 931700 -599.34193 -599.34193 0.19090849 0.65775725 0.73745816 -0.82248994 -599.34193 0 931800 -599.34193 -599.34193 0.27222967 0.0021086676 0.32021027 0.49437006 -599.34193 0 931900 -599.34193 -599.34193 0.094765905 0.20203362 -0.005698134 0.087962227 -599.34193 0 932000 -599.34193 -599.34193 0.058895863 0.075125266 0.066615063 0.034947261 -599.34193 0 932100 -599.34193 -599.34193 9.1760362e-05 -0.00034514791 0.00067610067 -5.5671676e-05 -599.34193 0 932200 -599.34193 -599.34193 -9.4246896e-07 -1.1107736e-05 -7.0337843e-06 1.5314114e-05 -599.34193 0 932300 -599.34193 -599.34193 -2.1143799e-07 -2.0486524e-07 -1.8571186e-07 -2.4373685e-07 -599.34193 0 932374 -599.34193 -599.34193 -1.1144056e-08 6.2013091e-08 -4.0403932e-08 -5.5041326e-08 -599.34193 0 Loop time of 3.35 on 1 procs for 1138 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.302504855 -599.341933531 -599.341933531 Force two-norm initial, final = 5.60152 1.94484e-10 Force max component initial, final = 5.23424 1.04971e-10 Final line search alpha, max atom move = 1 1.04971e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4311 | 2.4311 | 2.4311 | 0.0 | 72.57 Neigh | 0.38574 | 0.38574 | 0.38574 | 0.0 | 11.51 Comm | 0.18604 | 0.18604 | 0.18604 | 0.0 | 5.55 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.016953 | 0.016953 | 0.016953 | 0.0 | 0.51 Other | | 0.3298 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932374 -599.60372 -599.60372 -796.13877 -958.22862 682.21175 -2112.3994 -599.60372 0 932400 -599.62031 -599.62031 0.86179177 148.53134 -174.6685 28.722534 -599.62031 0 932500 -599.62192 -599.62192 22.293988 54.158345 -17.938973 30.662591 -599.62192 0 932600 -599.62203 -599.62203 1.4250315 -1.2228456 2.0950692 3.4028709 -599.62203 0 932700 -599.62204 -599.62204 0.29045246 1.2985798 -2.7594338 2.3322114 -599.62204 0 932800 -599.62204 -599.62204 1.0098545 4.0205469 -2.5784387 1.5874552 -599.62204 0 932900 -599.62204 -599.62204 0.19322034 0.21056397 0.34938193 0.019715107 -599.62204 0 933000 -599.62204 -599.62204 -0.086465407 -0.088882583 -0.11241362 -0.058100015 -599.62204 0 933100 -599.62204 -599.62204 0.033128136 -0.094303443 0.16097086 0.032716992 -599.62204 0 933177 -599.62204 -599.62204 -0.010618535 -0.015385317 -0.0038751228 -0.012595166 -599.62204 0 Loop time of 2.52906 on 1 procs for 803 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.60371768 -599.622037792 -599.622037792 Force two-norm initial, final = 4.19909 3.90094e-05 Force max component initial, final = 3.57566 2.60385e-05 Final line search alpha, max atom move = 1 2.60385e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6977 | 1.6977 | 1.6977 | 0.0 | 67.13 Neigh | 0.47638 | 0.47638 | 0.47638 | 0.0 | 18.84 Comm | 0.13632 | 0.13632 | 0.13632 | 0.0 | 5.39 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.04 Other | | 0.2175 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 214 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933177 -599.73487 -599.73487 -326.65032 -993.30803 891.29558 -877.93849 -599.73487 0 933200 -599.738 -599.738 -6.0501424 79.536925 -71.859232 -25.82812 -599.738 0 933300 -599.73835 -599.73835 -6.0137311 -0.57206743 -27.255584 9.7864578 -599.73835 0 933400 -599.73836 -599.73836 1.5544051 -0.77832318 -1.3773023 6.8188409 -599.73836 0 933500 -599.73836 -599.73836 0.19093641 0.33006503 0.57818363 -0.33543942 -599.73836 0 933600 -599.73836 -599.73836 -0.07007545 0.041727564 -0.18277015 -0.069183768 -599.73836 0 933700 -599.73836 -599.73836 -0.038982231 -0.072540781 0.042037635 -0.086443548 -599.73836 0 933800 -599.73836 -599.73836 -0.020416662 -0.051039208 0.013481059 -0.023691836 -599.73836 0 933846 -599.73836 -599.73836 -0.00011560567 -0.0001076077 -9.0839828e-05 -0.00014836948 -599.73836 0 Loop time of 2.37296 on 1 procs for 669 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.734868642 -599.738359101 -599.738359101 Force two-norm initial, final = 2.73249 5.47667e-07 Force max component initial, final = 1.68087 2.5108e-07 Final line search alpha, max atom move = 1 2.5108e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7193 | 1.7193 | 1.7193 | 0.0 | 72.45 Neigh | 0.30558 | 0.30558 | 0.30558 | 0.0 | 12.88 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 4.29 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.03 Other | | 0.2455 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933846 -599.70174 -599.70174 106.24751 -990.31366 1027.1207 281.93548 -599.70174 0 933900 -599.7025 -599.7025 -4.9940966 -14.762087 -1.4840581 1.2638555 -599.7025 0 934000 -599.70251 -599.70251 0.94640742 0.88598619 0.4058963 1.5473398 -599.70251 0 934100 -599.70251 -599.70251 0.45154992 0.49391504 0.11208948 0.74864524 -599.70251 0 934200 -599.70251 -599.70251 -0.67371807 -0.61982514 -0.56975184 -0.83157724 -599.70251 0 934300 -599.70251 -599.70251 -0.010793708 -0.017264254 -0.0098606705 -0.0052562005 -599.70251 0 934400 -599.70251 -599.70251 0.0010951389 -0.0087666619 0.020935407 -0.0088833282 -599.70251 0 934500 -599.70251 -599.70251 2.9433144e-05 -0.00014299795 0.00011410542 0.00011719197 -599.70251 0 934600 -599.70251 -599.70251 3.5685125e-05 4.0103146e-05 2.7933789e-05 3.901844e-05 -599.70251 0 934663 -599.70251 -599.70251 -3.0968665e-09 -1.6418643e-08 -2.0322904e-08 2.7450948e-08 -599.70251 0 Loop time of 1.92942 on 1 procs for 817 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.701740995 -599.702506947 -599.702506947 Force two-norm initial, final = 2.46414 1.34641e-10 Force max component initial, final = 1.73788 4.64462e-11 Final line search alpha, max atom move = 1 4.64462e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 74.69 Neigh | 0.15684 | 0.15684 | 0.15684 | 0.0 | 8.13 Comm | 0.09519 | 0.09519 | 0.09519 | 0.0 | 4.93 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.05 Other | | 0.2351 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934663 -599.55471 -599.55471 430.27439 -903.31819 1058.7488 1135.3926 -599.55471 0 934700 -599.5596 -599.5596 23.62373 15.536543 37.36651 17.968137 -599.5596 0 934800 -599.55987 -599.55987 1.8001053 -0.28488306 3.0977645 2.5874346 -599.55987 0 934900 -599.55987 -599.55987 0.081048638 0.93733501 -0.89120196 0.19701286 -599.55987 0 935000 -599.55987 -599.55987 -0.22290836 -0.41552895 -0.1054383 -0.14775784 -599.55987 0 935100 -599.55987 -599.55987 -0.01040461 0.020482744 -0.0075579048 -0.044138669 -599.55987 0 935200 -599.55987 -599.55987 -0.004613924 0.062020288 0.0027440009 -0.078606061 -599.55987 0 935300 -599.55987 -599.55987 -0.0024524847 -0.0019917232 -0.0027218292 -0.0026439015 -599.55987 0 935400 -599.55987 -599.55987 0.0061311358 0.018291705 0.0077556193 -0.0076539164 -599.55987 0 935500 -599.55987 -599.55987 2.3549606e-06 2.0315078e-05 -1.2555857e-05 -6.9433931e-07 -599.55987 0 935529 -599.55987 -599.55987 2.0385364e-08 5.641823e-08 -1.0396902e-07 1.0870688e-07 -599.55987 0 Loop time of 2.66901 on 1 procs for 866 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.554707151 -599.559867666 -599.559867666 Force two-norm initial, final = 3.08289 2.39665e-09 Force max component initial, final = 1.92114 4.37762e-10 Final line search alpha, max atom move = 1 4.37762e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0266 | 2.0266 | 2.0266 | 0.0 | 75.93 Neigh | 0.26069 | 0.26069 | 0.26069 | 0.0 | 9.77 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 4.14 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.04 Other | | 0.27 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52085 ave 52085 max 52085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52085 Ave neighs/atom = 449.009 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935529 -599.35522 -599.35522 626.60642 -731.46904 1001.8782 1609.4101 -599.35522 0 935600 -599.36449 -599.36449 -8.402382 -3.9712388 -15.936256 -5.2996511 -599.36449 0 935700 -599.36465 -599.36465 -1.0058023 1.7359274 -5.3267159 0.57338161 -599.36465 0 935800 -599.36466 -599.36466 -2.0008432 -4.0078915 -1.4239304 -0.57070769 -599.36466 0 935900 -599.36466 -599.36466 0.37143679 0.42100752 0.29279988 0.40050297 -599.36466 0 936000 -599.36466 -599.36466 0.025360825 -0.12833061 0.11874047 0.085672618 -599.36466 0 936100 -599.36466 -599.36466 -0.0037587781 -0.0035050837 -0.0060126591 -0.0017585915 -599.36466 0 936200 -599.36466 -599.36466 3.484777e-05 0.00019941294 7.7367404e-05 -0.00017223704 -599.36466 0 936300 -599.36466 -599.36466 3.1919286e-08 -1.6514677e-08 -7.1163814e-08 1.8343635e-07 -599.36466 0 936322 -599.36466 -599.36466 1.489375e-08 -5.3620515e-09 1.0810002e-07 -5.8056717e-08 -599.36466 0 Loop time of 1.54115 on 1 procs for 793 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.355221123 -599.364662487 -599.364662487 Force two-norm initial, final = 3.51329 2.18676e-10 Force max component initial, final = 2.72361 1.8295e-10 Final line search alpha, max atom move = 1 1.8295e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 71.94 Neigh | 0.23109 | 0.23109 | 0.23109 | 0.0 | 14.99 Comm | 0.052006 | 0.052006 | 0.052006 | 0.0 | 3.37 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.05 Other | | 0.1484 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936322 -599.15079 -599.15079 677.53572 -597.08694 884.50659 1745.1875 -599.15079 0 936400 -599.16098 -599.16098 -12.633469 -67.934239 10.413671 19.62016 -599.16098 0 936500 -599.16118 -599.16118 1.0023062 2.1578888 0.76029067 0.088739085 -599.16118 0 936600 -599.16118 -599.16118 1.8517915 3.458744 0.64779341 1.448837 -599.16118 0 936700 -599.16118 -599.16118 -0.19516979 0.10851186 -0.24854592 -0.44547532 -599.16118 0 936788 -599.16118 -599.16118 0.0062963597 0.015144923 -0.00017711606 0.0039212724 -599.16118 0 Loop time of 0.902446 on 1 procs for 466 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.150792411 -599.161182736 -599.161182736 Force two-norm initial, final = 3.5444 2.6848e-05 Force max component initial, final = 2.95403 2.56453e-05 Final line search alpha, max atom move = 1 2.56453e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65388 | 0.65388 | 0.65388 | 0.0 | 72.46 Neigh | 0.14714 | 0.14714 | 0.14714 | 0.0 | 16.30 Comm | 0.030955 | 0.030955 | 0.030955 | 0.0 | 3.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.05 Other | | 0.06987 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936788 -598.96974 -598.96974 582.15036 -476.72682 699.22328 1523.9546 -598.96974 0 936800 -598.97637 -598.97637 -68.883553 -172.29769 18.369862 -52.722833 -598.97637 0 936900 -598.97799 -598.97799 -21.666918 9.8999421 -23.387792 -51.512904 -598.97799 0 937000 -598.97802 -598.97802 -1.8725538 -0.20100398 -3.1502998 -2.2663575 -598.97802 0 937100 -598.97802 -598.97802 0.54991271 0.51203333 0.61928285 0.51842194 -598.97802 0 937200 -598.97802 -598.97802 0.052984479 -0.18253961 0.012055733 0.32943731 -598.97802 0 937300 -598.97802 -598.97802 -0.087153914 -0.095702416 -0.077751002 -0.088008325 -598.97802 0 937400 -598.97802 -598.97802 0.052442195 0.0030034335 0.063360496 0.090962655 -598.97802 0 937500 -598.97802 -598.97802 -0.00016007498 0.00046612092 0.00099699338 -0.0019433392 -598.97802 0 937600 -598.97802 -598.97802 -1.768126e-05 -4.5828665e-06 5.4741023e-05 -0.00010320194 -598.97802 0 937700 -598.97802 -598.97802 -5.321147e-06 -6.3831441e-06 -6.1853145e-06 -3.3949824e-06 -598.97802 0 937792 -598.97802 -598.97802 -1.0984767e-08 -2.5714382e-08 -4.9536767e-10 -6.7445515e-09 -598.97802 0 Loop time of 1.95244 on 1 procs for 1004 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.969743951 -598.978016606 -598.978016606 Force two-norm initial, final = 3.02837 1.09e-10 Force max component initial, final = 2.58016 4.35499e-11 Final line search alpha, max atom move = 1 4.35499e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5825 | 1.5825 | 1.5825 | 0.0 | 81.05 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 5.95 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 3.82 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.06 Other | | 0.1778 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937792 -598.82696 -598.82696 464.91707 -340.84067 519.33143 1216.2605 -598.82696 0 937800 -598.83051 -598.83051 -54.942086 -25.207891 -84.623046 -54.99532 -598.83051 0 937900 -598.83217 -598.83217 15.12809 5.9079709 55.908617 -16.432318 -598.83217 0 938000 -598.8322 -598.8322 -0.5484612 -0.56266498 -0.71693311 -0.36578551 -598.8322 0 938100 -598.83221 -598.83221 0.097152624 2.4433035 -4.1425143 1.9906687 -598.83221 0 938200 -598.83221 -598.83221 -0.082637767 0.48755728 -0.50213216 -0.23333843 -598.83221 0 938300 -598.83221 -598.83221 -0.10378869 -0.21220164 -0.063037844 -0.036126587 -598.83221 0 938400 -598.83221 -598.83221 -0.076587255 0.031105584 -0.12880227 -0.13206508 -598.83221 0 938500 -598.83221 -598.83221 -5.9820851e-05 0.013373214 -0.0010298909 -0.012522786 -598.83221 0 938600 -598.83221 -598.83221 0.00015833967 0.0022337313 -0.0013424395 -0.00041627282 -598.83221 0 938700 -598.83221 -598.83221 0.00010513173 -0.0018381121 0.001181119 0.00097238824 -598.83221 0 938800 -598.83221 -598.83221 1.5918831e-06 1.9423362e-05 -7.5309434e-07 -1.3894619e-05 -598.83221 0 938900 -598.83221 -598.83221 2.2732908e-07 -8.8616285e-07 1.0118653e-06 5.5628482e-07 -598.83221 0 938959 -598.83221 -598.83221 -3.1155831e-09 -1.70179e-09 -6.0197483e-09 -1.625211e-09 -598.83221 0 Loop time of 3.27908 on 1 procs for 1167 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.826961575 -598.832207445 -598.832207445 Force two-norm initial, final = 2.37444 1.4689e-11 Force max component initial, final = 2.05964 1.01953e-11 Final line search alpha, max atom move = 1 1.01953e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5847 | 2.5847 | 2.5847 | 0.0 | 78.82 Neigh | 0.15272 | 0.15272 | 0.15272 | 0.0 | 4.66 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 3.25 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.04 Other | | 0.4336 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938959 -598.73098 -598.73098 314.2172 -208.9562 330.16952 821.43827 -598.73098 0 939000 -598.73325 -598.73325 -10.942021 -3.6605018 -15.032211 -14.133351 -598.73325 0 939100 -598.73339 -598.73339 -1.1462566 -20.36653 -4.1371358 21.064896 -598.73339 0 939200 -598.7334 -598.7334 0.94313004 2.631673 -2.1161465 2.3138636 -598.7334 0 939300 -598.7334 -598.7334 0.19595598 -0.21732666 -0.82712096 1.6323156 -598.7334 0 939400 -598.7334 -598.7334 -0.1544555 -0.83420743 0.67854216 -0.30770124 -598.7334 0 939488 -598.7334 -598.7334 -0.01374321 0.098599019 -0.043935515 -0.095893136 -598.7334 0 Loop time of 1.75522 on 1 procs for 529 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.73097889 -598.733399025 -598.733399025 Force two-norm initial, final = 1.58277 0.000251874 Force max component initial, final = 1.39128 0.000167024 Final line search alpha, max atom move = 1 0.000167024 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 69.00 Neigh | 0.25065 | 0.25065 | 0.25065 | 0.0 | 14.28 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 6.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.03 Other | | 0.1793 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939488 -598.68579 -598.68579 141.33187 -111.39687 150.02086 385.37163 -598.68579 0 939500 -598.68623 -598.68623 27.601759 16.618174 39.998632 26.188471 -598.68623 0 939600 -598.68633 -598.68633 -14.332151 -3.948004 -18.219321 -20.829129 -598.68633 0 939700 -598.68634 -598.68634 -0.15125033 0.64442435 -1.2238825 0.12570716 -598.68634 0 939800 -598.68634 -598.68634 0.2802843 0.59263837 0.045800285 0.20241424 -598.68634 0 939900 -598.68634 -598.68634 -0.033672492 -0.062695973 -0.0083371592 -0.029984345 -598.68634 0 940000 -598.68634 -598.68634 -0.0023653174 0.055583097 -0.047422443 -0.015256606 -598.68634 0 940079 -598.68634 -598.68634 -0.0032209928 -0.0026764044 0.0059591794 -0.012945753 -598.68634 0 Loop time of 1.87891 on 1 procs for 591 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.685785437 -598.686336325 -598.686336325 Force two-norm initial, final = 0.745714 2.53523e-05 Force max component initial, final = 0.652784 2.19287e-05 Final line search alpha, max atom move = 1 2.19287e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5066 | 1.5066 | 1.5066 | 0.0 | 80.18 Neigh | 0.20372 | 0.20372 | 0.20372 | 0.0 | 10.84 Comm | 0.047334 | 0.047334 | 0.047334 | 0.0 | 2.52 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.1204 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940079 -598.6928 -598.6928 -22.972363 0.58076591 -19.949301 -49.548555 -598.6928 0 940100 -598.6928 -598.6928 -2.465249 -3.5511119 -1.3446735 -2.4999614 -598.6928 0 940200 -598.6928 -598.6928 0.018941053 -0.0016233062 0.031731713 0.026714754 -598.6928 0 940300 -598.6928 -598.6928 0.012245628 0.0069468515 0.027215607 0.0025744267 -598.6928 0 940400 -598.6928 -598.6928 0.00025536955 0.00057008577 -0.00031561448 0.00051163735 -598.6928 0 940500 -598.6928 -598.6928 -7.1066792e-05 0.00012496263 -0.00027744139 -6.0721616e-05 -598.6928 0 940600 -598.6928 -598.6928 1.780794e-08 3.1948446e-08 1.0625174e-09 2.0412855e-08 -598.6928 0 940602 -598.6928 -598.6928 1.0640749e-07 1.7582302e-07 5.6312226e-08 8.7087218e-08 -598.6928 0 Loop time of 1.38212 on 1 procs for 523 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.692797062 -598.692804824 -598.692804824 Force two-norm initial, final = 0.0925349 3.65673e-10 Force max component initial, final = 0.0839352 2.97842e-10 Final line search alpha, max atom move = 1 2.97842e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1196 | 1.1196 | 1.1196 | 0.0 | 81.01 Neigh | 0.051739 | 0.051739 | 0.051739 | 0.0 | 3.74 Comm | 0.061184 | 0.061184 | 0.061184 | 0.0 | 4.43 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.04 Other | | 0.1488 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940602 -598.75148 -598.75148 -176.75676 121.19091 -182.37176 -469.08942 -598.75148 0 940700 -598.75228 -598.75228 2.0350515 5.1744844 6.586666 -5.6559959 -598.75228 0 940800 -598.75229 -598.75229 -4.4846452 -21.372257 0.087648593 7.8306729 -598.75229 0 940900 -598.75229 -598.75229 -0.28662867 -0.37122129 -0.85864964 0.36998491 -598.75229 0 941000 -598.75229 -598.75229 0.027478711 0.041261254 0.077632316 -0.036457438 -598.75229 0 941079 -598.75229 -598.75229 -0.0033848335 -0.0068532492 -0.0030379242 -0.00026332707 -598.75229 0 Loop time of 1.57042 on 1 procs for 477 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.751475061 -598.752293412 -598.752293412 Force two-norm initial, final = 0.900696 1.29672e-05 Force max component initial, final = 0.794631 1.16083e-05 Final line search alpha, max atom move = 1 1.16083e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 64.24 Neigh | 0.35964 | 0.35964 | 0.35964 | 0.0 | 22.90 Comm | 0.058846 | 0.058846 | 0.058846 | 0.0 | 3.75 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.03 Other | | 0.1425 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 166 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941079 -598.86021 -598.86021 -336.85928 227.23566 -353.04793 -884.76558 -598.86021 0 941100 -598.86266 -598.86266 -47.226527 -41.22927 -128.71026 28.259946 -598.86266 0 941200 -598.86305 -598.86305 -2.2553877 -7.5014622 3.5101436 -2.7748443 -598.86305 0 941300 -598.86308 -598.86308 -0.28927865 -0.33846355 -0.12457938 -0.40479301 -598.86308 0 941400 -598.86308 -598.86308 -0.14624103 -0.072161396 0.33853733 -0.70509901 -598.86308 0 941500 -598.86308 -598.86308 -0.079372155 -0.08099084 -0.12597123 -0.031154397 -598.86308 0 941600 -598.86308 -598.86308 0.001072507 0.00032616741 0.0012777191 0.0016136344 -598.86308 0 941700 -598.86308 -598.86308 7.3162906e-06 3.6407745e-05 -9.6722909e-06 -4.7865819e-06 -598.86308 0 941800 -598.86308 -598.86308 -1.6090676e-07 -1.8856034e-07 -1.8287735e-07 -1.112826e-07 -598.86308 0 941833 -598.86308 -598.86308 3.3943584e-08 6.6048424e-08 7.9651636e-08 -4.3869309e-08 -598.86308 0 Loop time of 1.78693 on 1 procs for 754 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.860207901 -598.863079626 -598.863079626 Force two-norm initial, final = 1.70183 4.07327e-10 Force max component initial, final = 1.49868 1.34905e-10 Final line search alpha, max atom move = 1 1.34905e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3941 | 1.3941 | 1.3941 | 0.0 | 78.01 Neigh | 0.16316 | 0.16316 | 0.16316 | 0.0 | 9.13 Comm | 0.04905 | 0.04905 | 0.04905 | 0.0 | 2.74 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.1796 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941833 -599.01399 -599.01399 -447.78975 356.98671 -504.08152 -1196.2744 -599.01399 0 941900 -599.01944 -599.01944 -108.95209 -95.609464 -357.64939 126.40259 -599.01944 0 942000 -599.01956 -599.01956 3.8057698 2.518299 5.7840798 3.1149305 -599.01956 0 942100 -599.01956 -599.01956 -1.1542775 -2.1202157 -1.700356 0.35773905 -599.01956 0 942200 -599.01956 -599.01956 -0.0045643212 0.0066880813 0.1525739 -0.17295494 -599.01956 0 942300 -599.01956 -599.01956 0.011424409 0.041077765 -0.0069653434 0.00016080409 -599.01956 0 942400 -599.01956 -599.01956 0.00052104695 -0.0065523129 0.0035807233 0.0045347305 -599.01956 0 942500 -599.01956 -599.01956 3.2849274e-05 5.8576485e-05 -0.00019507371 0.00023504504 -599.01956 0 942600 -599.01956 -599.01956 2.3503896e-07 -2.116689e-05 2.2732638e-05 -8.606309e-07 -599.01956 0 942642 -599.01956 -599.01956 6.1658827e-09 9.5288529e-09 1.129813e-08 -2.3293347e-09 -599.01956 0 Loop time of 2.68967 on 1 procs for 809 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.013992701 -599.01956161 -599.01956161 Force two-norm initial, final = 2.34098 4.70913e-11 Force max component initial, final = 2.02607 1.91325e-11 Final line search alpha, max atom move = 1 1.91325e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0265 | 2.0265 | 2.0265 | 0.0 | 75.35 Neigh | 0.35942 | 0.35942 | 0.35942 | 0.0 | 13.36 Comm | 0.076562 | 0.076562 | 0.076562 | 0.0 | 2.85 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.03 Other | | 0.226 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 139 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942642 -599.20226 -599.20226 -546.42574 463.48383 -658.20104 -1444.56 -599.20226 0 942700 -599.21025 -599.21025 -38.579576 15.322597 -92.851923 -38.209401 -599.21025 0 942800 -599.21053 -599.21053 -26.066867 -14.049706 -56.376252 -7.774644 -599.21053 0 942900 -599.21053 -599.21053 2.9211976 2.2390889 3.5821074 2.9423964 -599.21053 0 943000 -599.21053 -599.21053 -0.17237726 -0.1981342 -0.15749628 -0.16150129 -599.21053 0 943100 -599.21053 -599.21053 -0.013783755 -0.038299256 0.0013581185 -0.0044101281 -599.21053 0 943200 -599.21053 -599.21053 -0.010007071 -0.0030049618 -0.031471893 0.0044556409 -599.21053 0 943300 -599.21053 -599.21053 -0.0079784567 0.01190546 -0.016959152 -0.018881679 -599.21053 0 943400 -599.21053 -599.21053 -9.7594278e-05 0.00016471288 -0.00081755193 0.00036005621 -599.21053 0 943423 -599.21053 -599.21053 0.00055192562 0.0011276521 2.014544e-05 0.00050797932 -599.21053 0 Loop time of 2.00869 on 1 procs for 781 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.202256918 -599.210531054 -599.210531054 Force two-norm initial, final = 2.87307 2.09749e-06 Force max component initial, final = 2.44615 1.9089e-06 Final line search alpha, max atom move = 1 1.9089e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 71.66 Neigh | 0.27706 | 0.27706 | 0.27706 | 0.0 | 13.79 Comm | 0.064616 | 0.064616 | 0.064616 | 0.0 | 3.22 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.04 Other | | 0.2265 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943423 -599.40711 -599.40711 -606.38798 580.81312 -802.83791 -1597.1392 -599.40711 0 943500 -599.41667 -599.41667 -65.521654 -120.18192 -39.430465 -36.952578 -599.41667 0 943600 -599.41691 -599.41691 0.006120617 -8.6888149 12.614656 -3.9074789 -599.41691 0 943700 -599.41692 -599.41692 -0.063076453 -0.47786941 1.4986094 -1.2099693 -599.41692 0 943800 -599.41692 -599.41692 -0.29083511 -1.0201783 -0.10901488 0.25668785 -599.41692 0 943819 -599.41692 -599.41692 0.10368611 0.093776764 0.029418357 0.18786322 -599.41692 0 Loop time of 0.816977 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.407111011 -599.416915995 -599.416915995 Force two-norm initial, final = 3.25641 0.0003968 Force max component initial, final = 2.70395 0.00031807 Final line search alpha, max atom move = 1 0.00031807 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52916 | 0.52916 | 0.52916 | 0.0 | 64.77 Neigh | 0.18602 | 0.18602 | 0.18602 | 0.0 | 22.77 Comm | 0.033985 | 0.033985 | 0.033985 | 0.0 | 4.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.06731 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 170 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943819 -599.59828 -599.59828 -539.02256 719.23736 -925.29359 -1411.0114 -599.59828 0 943900 -599.60634 -599.60634 41.496238 39.09331 37.279532 48.115874 -599.60634 0 944000 -599.60653 -599.60653 -0.56681624 -0.44624628 -0.24599268 -1.0082098 -599.60653 0 944100 -599.60654 -599.60654 -0.94933354 -3.5265332 2.2618895 -1.5833569 -599.60654 0 944200 -599.60654 -599.60654 0.0088270634 -0.0044034471 0.0096474285 0.021237209 -599.60654 0 944300 -599.60654 -599.60654 0.011506482 0.01457892 0.019271208 0.00066931801 -599.60654 0 944367 -599.60654 -599.60654 -0.0023444094 -0.0066691578 -0.012793395 0.012429325 -599.60654 0 Loop time of 1.33826 on 1 procs for 548 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.598283535 -599.606536074 -599.606536074 Force two-norm initial, final = 3.1691 4.02283e-05 Force max component initial, final = 2.38829 2.16534e-05 Final line search alpha, max atom move = 1 2.16534e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90188 | 0.90188 | 0.90188 | 0.0 | 67.39 Neigh | 0.28054 | 0.28054 | 0.28054 | 0.0 | 20.96 Comm | 0.045168 | 0.045168 | 0.045168 | 0.0 | 3.38 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.1099 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944367 -599.72887 -599.72887 -356.5224 873.33274 -998.24264 -944.65731 -599.72887 0 944400 -599.73255 -599.73255 5.7175997 -45.091764 37.640184 24.604378 -599.73255 0 944500 -599.73282 -599.73282 15.968458 15.906333 26.285015 5.7140256 -599.73282 0 944600 -599.73282 -599.73282 0.36174274 0.41162795 0.40047541 0.27312484 -599.73282 0 944700 -599.73282 -599.73282 0.039791256 0.068435318 0.082436083 -0.031497632 -599.73282 0 944800 -599.73282 -599.73282 0.14232448 0.11939659 0.34857788 -0.041001016 -599.73282 0 944900 -599.73282 -599.73282 0.0076511966 0.020600177 -0.0022991775 0.0046525905 -599.73282 0 945000 -599.73282 -599.73282 0.017654066 0.014522193 0.0099108779 0.028529128 -599.73282 0 945100 -599.73282 -599.73282 -0.0012857825 -0.0015867089 0.0014901816 -0.0037608203 -599.73282 0 945200 -599.73282 -599.73282 0.00894707 0.0042469987 0.0099388333 0.012655378 -599.73282 0 945300 -599.73282 -599.73282 2.4809431e-05 6.2216926e-05 9.2060551e-05 -7.9849185e-05 -599.73282 0 945359 -599.73282 -599.73282 -2.948772e-06 -4.0314165e-06 -1.0149528e-06 -3.7999468e-06 -599.73282 0 Loop time of 2.25541 on 1 procs for 992 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.728865687 -599.732823804 -599.732823804 Force two-norm initial, final = 2.78877 3.12859e-08 Force max component initial, final = 1.6893 6.81954e-09 Final line search alpha, max atom move = 1 6.81954e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6862 | 1.6862 | 1.6862 | 0.0 | 74.76 Neigh | 0.2986 | 0.2986 | 0.2986 | 0.0 | 13.24 Comm | 0.074329 | 0.074329 | 0.074329 | 0.0 | 3.30 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.05 Other | | 0.1949 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945359 -599.74131 -599.74131 -24.447829 994.43698 -1002.3829 -65.397562 -599.74131 0 945400 -599.74179 -599.74179 -8.3889885 -17.878484 -6.3226627 -0.96581872 -599.74179 0 945500 -599.74179 -599.74179 0.62816998 0.55340254 1.033674 0.29743339 -599.74179 0 945600 -599.74179 -599.74179 -0.020902849 0.0089229045 -0.10989333 0.03826188 -599.74179 0 945700 -599.74179 -599.74179 -0.11915116 -0.056732463 -0.14778129 -0.15293974 -599.74179 0 945800 -599.74179 -599.74179 -0.00063589787 -0.00016106965 0.00013993737 -0.0018865613 -599.74179 0 945849 -599.74179 -599.74179 0.00011877859 0.00098064543 -0.00084628261 0.00022197293 -599.74179 0 Loop time of 0.7181 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.741314549 -599.741794384 -599.741794384 Force two-norm initial, final = 2.39188 2.28791e-06 Force max component initial, final = 1.69608 1.65883e-06 Final line search alpha, max atom move = 1 1.65883e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59451 | 0.59451 | 0.59451 | 0.0 | 82.79 Neigh | 0.026248 | 0.026248 | 0.026248 | 0.0 | 3.66 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 3.57 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.07106 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945849 -599.58696 -599.58696 446.2754 1054.4343 -916.06655 1200.4584 -599.58696 0 945900 -599.59231 -599.59231 18.207916 -58.517421 38.348912 74.792258 -599.59231 0 946000 -599.59264 -599.59264 4.1292364 4.1411415 4.6832954 3.5632724 -599.59264 0 946100 -599.59269 -599.59269 -0.070821479 3.3976223 -1.8166293 -1.7934575 -599.59269 0 946200 -599.59269 -599.59269 0.075842671 0.63158631 0.10523261 -0.5092909 -599.59269 0 946300 -599.59269 -599.59269 -0.093804388 -1.0666212 0.17056661 0.61464138 -599.59269 0 946400 -599.59269 -599.59269 -0.015779543 0.1012773 -0.069895379 -0.078720545 -599.59269 0 946500 -599.59269 -599.59269 -0.07981522 -0.14218392 -0.034597909 -0.062663831 -599.59269 0 946600 -599.59269 -599.59269 0.0021623485 -0.0023104873 0.00059769163 0.0081998412 -599.59269 0 946700 -599.59269 -599.59269 0.0028472493 0.0085626489 -0.00065281811 0.00063191724 -599.59269 0 946715 -599.59269 -599.59269 -0.0005148108 -0.00050308545 -0.00026193766 -0.00077940929 -599.59269 0 Loop time of 2.43515 on 1 procs for 866 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.586955546 -599.592688576 -599.592688576 Force two-norm initial, final = 3.16404 2.75856e-06 Force max component initial, final = 2.03122 1.31872e-06 Final line search alpha, max atom move = 1 1.31872e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8384 | 1.8384 | 1.8384 | 0.0 | 75.50 Neigh | 0.21906 | 0.21906 | 0.21906 | 0.0 | 9.00 Comm | 0.09725 | 0.09725 | 0.09725 | 0.0 | 3.99 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.04 Other | | 0.2793 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 135 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946715 -599.25771 -599.25771 970.46968 1020.2983 -744.90923 2636.02 -599.25771 0 946800 -599.28176 -599.28176 17.930993 30.710034 121.57758 -98.494635 -599.28176 0 946900 -599.28212 -599.28212 -15.33136 -1.9761942 -20.335807 -23.682078 -599.28212 0 947000 -599.28212 -599.28212 -0.17773161 -0.061207601 -0.087962454 -0.38402478 -599.28212 0 947100 -599.28213 -599.28213 -0.85054009 -0.48738055 -0.89182602 -1.1724137 -599.28213 0 947155 -599.28213 -599.28213 0.11809293 0.13816849 0.17138887 0.044721407 -599.28213 0 Loop time of 1.32408 on 1 procs for 440 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.25770776 -599.282125939 -599.282125939 Force two-norm initial, final = 5.08921 0.000442181 Force max component initial, final = 4.46092 0.000290195 Final line search alpha, max atom move = 1 0.000290195 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84969 | 0.84969 | 0.84969 | 0.0 | 64.17 Neigh | 0.3252 | 0.3252 | 0.3252 | 0.0 | 24.56 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 2.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1131 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 180 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947155 -598.79849 -598.79849 1397.9252 849.21497 -548.76511 3893.3257 -598.79849 0 947200 -598.84491 -598.84491 -45.88357 -66.902711 -39.510364 -31.237634 -598.84491 0 947300 -598.84816 -598.84816 3.0186587 22.418195 8.5633801 -21.9256 -598.84816 0 947400 -598.84824 -598.84824 -2.5366745 -5.0036885 -2.3386367 -0.26769824 -598.84824 0 947500 -598.84825 -598.84825 1.3650945 1.400946 2.054894 0.63944346 -598.84825 0 947600 -598.84825 -598.84825 -0.13270948 -0.029123733 -0.3309472 -0.038057501 -598.84825 0 947700 -598.84825 -598.84825 -0.042651467 -0.077259842 -0.033561648 -0.01713291 -598.84825 0 947800 -598.84825 -598.84825 -0.034230892 -0.033345762 0.0031246028 -0.072471517 -598.84825 0 947900 -598.84825 -598.84825 0.016338791 0.01496128 0.02128879 0.012766303 -598.84825 0 948000 -598.84825 -598.84825 0.00030268148 0.00032667876 -0.00071713743 0.0012985031 -598.84825 0 948100 -598.84825 -598.84825 0.00020902008 9.4957662e-05 0.00025501759 0.000277085 -598.84825 0 948186 -598.84825 -598.84825 5.1786551e-06 4.8515937e-06 8.0279748e-06 2.6563968e-06 -598.84825 0 Loop time of 2.15331 on 1 procs for 1031 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.798489998 -598.848245858 -598.848245858 Force two-norm initial, final = 7.03 2.1191e-08 Force max component initial, final = 6.59079 1.35982e-08 Final line search alpha, max atom move = 1 1.35982e-08 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 71.10 Neigh | 0.37985 | 0.37985 | 0.37985 | 0.0 | 17.64 Comm | 0.073592 | 0.073592 | 0.073592 | 0.0 | 3.42 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.1675 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 233 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948186 -598.28035 -598.28035 1654.0876 616.77463 -363.24157 4708.7297 -598.28035 0 948200 -598.33641 -598.33641 741.16649 73.213017 902.73382 1247.5526 -598.33641 0 948300 -598.34807 -598.34807 -47.060217 -80.379344 17.760095 -78.561403 -598.34807 0 948400 -598.34892 -598.34892 -31.95259 9.3046224 -53.551686 -51.610707 -598.34892 0 948500 -598.34893 -598.34893 -8.1937423 -11.861563 -7.5058866 -5.2137774 -598.34893 0 948600 -598.34894 -598.34894 4.434413 6.7580748 -0.98205367 7.5272177 -598.34894 0 948700 -598.34894 -598.34894 -0.31405988 -0.8414431 -0.51979511 0.41905858 -598.34894 0 948800 -598.34894 -598.34894 0.9691309 0.67604887 1.0457748 1.185569 -598.34894 0 948900 -598.34894 -598.34894 0.4165882 0.42146422 0.37362105 0.45467934 -598.34894 0 949000 -598.34894 -598.34894 0.083286843 0.053243024 0.08365769 0.11295982 -598.34894 0 949100 -598.34894 -598.34894 0.007393114 0.0082809323 0.0079407197 0.00595769 -598.34894 0 949112 -598.34894 -598.34894 0.0073097528 0.00012816719 -0.00085112684 0.022652218 -598.34894 0 Loop time of 1.86544 on 1 procs for 926 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.280348377 -598.348936643 -598.348936643 Force two-norm initial, final = 8.33103 3.9184e-05 Force max component initial, final = 7.97497 3.83605e-05 Final line search alpha, max atom move = 1 3.83605e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 75.25 Neigh | 0.20949 | 0.20949 | 0.20949 | 0.0 | 11.23 Comm | 0.059576 | 0.059576 | 0.059576 | 0.0 | 3.19 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.05 Other | | 0.1914 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 216 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949112 -597.76099 -597.76099 1747.7312 399.04624 -217.14864 5061.2959 -597.76099 0 949200 -597.83651 -597.83651 63.905791 87.915307 76.519891 27.282175 -597.83651 0 949300 -597.83689 -597.83689 -0.42314651 -0.30178065 -1.1233081 0.15564923 -597.83689 0 949400 -597.83692 -597.83692 0.073437854 0.67359879 6.5751183 -7.0284035 -597.83692 0 949500 -597.83692 -597.83692 0.77584679 1.1910354 -1.3381239 2.4746289 -597.83692 0 949587 -597.83692 -597.83692 0.047747629 0.076722318 0.022065235 0.044455333 -597.83692 0 Loop time of 1.42219 on 1 procs for 475 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.760986678 -597.836922543 -597.836922543 Force two-norm initial, final = 8.88588 0.00022381 Force max component initial, final = 8.57708 0.000130115 Final line search alpha, max atom move = 1 0.000130115 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92602 | 0.92602 | 0.92602 | 0.0 | 65.11 Neigh | 0.28459 | 0.28459 | 0.28459 | 0.0 | 20.01 Comm | 0.090517 | 0.090517 | 0.090517 | 0.0 | 6.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.04 Other | | 0.1204 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 224 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949587 -597.27606 -597.27606 1658.0683 141.44597 -124.1808 4956.9396 -597.27606 0 949600 -597.33449 -597.33449 -310.62141 -385.35172 -496.09965 -50.412849 -597.33449 0 949700 -597.34765 -597.34765 -152.67779 -115.65163 -162.3837 -179.99803 -597.34765 0 949800 -597.34781 -597.34781 -1.9939157 -1.7732715 -3.9006629 -0.30781273 -597.34781 0 949900 -597.34782 -597.34782 -0.69775528 -0.83266202 -0.73107487 -0.52952895 -597.34782 0 950000 -597.34782 -597.34782 0.12984922 0.051412311 -0.57354224 0.91167759 -597.34782 0 950100 -597.34782 -597.34782 0.0088086856 -0.057418936 0.059662418 0.024182574 -597.34782 0 950171 -597.34782 -597.34782 -0.0013578227 0.0083634934 -0.0013933227 -0.011043639 -597.34782 0 Loop time of 1.18049 on 1 procs for 584 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.276061981 -597.347821797 -597.347821797 Force two-norm initial, final = 8.67537 2.9509e-05 Force max component initial, final = 8.40561 1.87257e-05 Final line search alpha, max atom move = 1 1.87257e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77819 | 0.77819 | 0.77819 | 0.0 | 65.92 Neigh | 0.24438 | 0.24438 | 0.24438 | 0.0 | 20.70 Comm | 0.040969 | 0.040969 | 0.040969 | 0.0 | 3.47 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.05 Other | | 0.1162 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950171 -596.83924 -596.83924 1528.6537 1.5607587 -63.279761 4647.6801 -596.83924 0 950200 -596.8967 -596.8967 -384.38212 -440.0329 -1028.1874 315.07397 -596.8967 0 950300 -596.90135 -596.90135 24.727271 78.555832 -127.12465 122.75063 -596.90135 0 950400 -596.90152 -596.90152 -1.7151224 -0.90249005 -2.453124 -1.7897532 -596.90152 0 950500 -596.90153 -596.90153 -1.477194 -1.7111448 -2.7134538 -0.0069835129 -596.90153 0 950600 -596.90153 -596.90153 -0.0084680467 -0.11551834 0.21251563 -0.12240142 -596.90153 0 950700 -596.90153 -596.90153 0.015239892 -0.18469141 0.16993071 0.060480375 -596.90153 0 950800 -596.90153 -596.90153 0.0015360016 0.0082665705 0.0049691222 -0.0086276879 -596.90153 0 950900 -596.90153 -596.90153 -0.00010138666 -0.00034556869 -0.00033597817 0.00037738689 -596.90153 0 951000 -596.90153 -596.90153 9.4375324e-08 -2.4068984e-08 3.2205594e-07 -1.486099e-08 -596.90153 0 951100 -596.90153 -596.90153 3.650142e-09 -3.0557634e-09 -1.1368006e-09 1.514299e-08 -596.90153 0 951151 -596.90153 -596.90153 -5.0336532e-08 -5.1775413e-08 -7.5321403e-08 -2.391278e-08 -596.90153 0 Loop time of 3.28278 on 1 procs for 980 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.839244292 -596.901532834 -596.901532834 Force two-norm initial, final = 8.12583 1.61574e-10 Force max component initial, final = 7.88619 1.27875e-10 Final line search alpha, max atom move = 1 1.27875e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4738 | 2.4738 | 2.4738 | 0.0 | 75.36 Neigh | 0.378 | 0.378 | 0.378 | 0.0 | 11.51 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 4.43 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.04 Other | | 0.284 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 226 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951151 -596.45664 -596.45664 1369.5835 -76.08886 -24.571789 4209.4111 -596.45664 0 951200 -596.50516 -596.50516 56.492965 55.105736 90.540825 23.832333 -596.50516 0 951300 -596.50745 -596.50745 -12.824888 -38.66072 3.3781011 -3.1920456 -596.50745 0 951400 -596.50748 -596.50748 -1.5425422 -2.8001317 -0.044197076 -1.7832979 -596.50748 0 951500 -596.50749 -596.50749 1.4613004 -0.91110966 1.2018637 4.0931473 -596.50749 0 951600 -596.50749 -596.50749 -0.35231816 0.045573915 -0.73961241 -0.362916 -596.50749 0 951700 -596.50749 -596.50749 -0.25167996 -0.013107218 -0.21747145 -0.52446122 -596.50749 0 951800 -596.50749 -596.50749 -0.4261408 -0.33850558 -0.43524574 -0.50467108 -596.50749 0 951900 -596.50749 -596.50749 -0.01073883 -0.041505505 0.0070408736 0.0022481406 -596.50749 0 952000 -596.50749 -596.50749 0.0060896237 0.0031634951 0.0077277518 0.0073776242 -596.50749 0 952100 -596.50749 -596.50749 -0.0027826184 0.004579593 0.0089343461 -0.021861794 -596.50749 0 952200 -596.50749 -596.50749 -0.0020220301 -0.0024518385 -0.0019122498 -0.001702002 -596.50749 0 952300 -596.50749 -596.50749 -1.4886303e-05 -1.7580161e-05 -5.5819501e-06 -2.1496797e-05 -596.50749 0 952364 -596.50749 -596.50749 1.0201121e-09 2.7089765e-09 2.2423616e-08 -2.2072256e-08 -596.50749 0 Loop time of 3.89096 on 1 procs for 1213 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.456644025 -596.507489922 -596.507489922 Force two-norm initial, final = 7.35659 1.19436e-10 Force max component initial, final = 7.14692 3.80913e-11 Final line search alpha, max atom move = 1 3.80913e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9909 | 2.9909 | 2.9909 | 0.0 | 76.87 Neigh | 0.37813 | 0.37813 | 0.37813 | 0.0 | 9.72 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 4.10 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.03 Other | | 0.3608 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952364 -596.5076 -596.5076 -0.33730597 -0.079917957 0.12285586 -1.0548558 -596.5076 0 952388 -596.5076 -596.5076 -0.034991627 -0.091265146 -0.0065060422 -0.0072036932 -596.5076 0 Loop time of 0.0663531 on 1 procs for 24 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.507598932 -596.507598936 -596.507598936 Force two-norm initial, final = 0.00185973 0.000161829 Force max component initial, final = 0.00179201 0.000155043 Final line search alpha, max atom move = 1 0.000155043 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045515 | 0.045515 | 0.045515 | 0.0 | 68.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 26.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Other | | 0.003459 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952388 -596.12907 -596.12907 1185.309 -131.27751 -6.9413165 3694.1459 -596.12907 0 952400 -596.16067 -596.16067 73.428514 71.34572 80.572234 68.367587 -596.16067 0 952500 -596.1681 -596.1681 -43.96977 -109.59458 22.874295 -45.189022 -596.1681 0 952600 -596.16818 -596.16818 -9.4529802 9.1049584 -13.654033 -23.809866 -596.16818 0 952700 -596.16819 -596.16819 -2.0284677 -1.3260538 -4.4988229 -0.26052636 -596.16819 0 952800 -596.16819 -596.16819 2.2660698 -0.92937402 3.9842999 3.7432837 -596.16819 0 952900 -596.16819 -596.16819 -0.36011631 -0.64003385 -0.15533221 -0.28498286 -596.16819 0 953000 -596.16819 -596.16819 -0.00073516594 0.00093287106 0.00078435819 -0.0039227271 -596.16819 0 953058 -596.16819 -596.16819 2.7571298e-06 -1.571112e-05 -1.3383218e-05 3.7365727e-05 -596.16819 0 Loop time of 2.41124 on 1 procs for 670 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.12907459 -596.168188573 -596.168188573 Force two-norm initial, final = 6.45659 1.3394e-07 Force max component initial, final = 6.27569 6.34772e-08 Final line search alpha, max atom move = 1 6.34772e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.688 | 1.688 | 1.688 | 0.0 | 70.00 Neigh | 0.38724 | 0.38724 | 0.38724 | 0.0 | 16.06 Comm | 0.090583 | 0.090583 | 0.090583 | 0.0 | 3.76 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.2445 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953058 -595.85345 -595.85345 994.06094 -168.84807 11.469241 3139.5617 -595.85345 0 953100 -595.88093 -595.88093 -72.756907 -239.56006 106.34204 -85.0527 -595.88093 0 953200 -595.88204 -595.88204 1.0090214 3.0110358 1.2928965 -1.2768681 -595.88204 0 953300 -595.88205 -595.88205 0.85968104 -0.18303404 1.780801 0.9812761 -595.88205 0 953400 -595.88205 -595.88205 -0.26474714 0.34182739 -0.11153986 -1.0245289 -595.88205 0 953500 -595.88205 -595.88205 -0.63773946 -1.2057166 -0.2560547 -0.45144702 -595.88205 0 953600 -595.88205 -595.88205 0.0034104781 -0.034604395 0.0346525 0.01018333 -595.88205 0 953700 -595.88205 -595.88205 4.7683604e-05 3.2296448e-05 4.9300127e-05 6.1454237e-05 -595.88205 0 953800 -595.88205 -595.88205 -4.6253346e-07 -6.1974426e-08 -9.5711552e-07 -3.6851042e-07 -595.88205 0 953900 -595.88205 -595.88205 4.1943151e-08 1.0494937e-07 4.8650101e-08 -2.7770021e-08 -595.88205 0 953906 -595.88205 -595.88205 6.7211724e-08 1.0280843e-07 3.4586087e-08 6.4240657e-08 -595.88205 0 Loop time of 2.13444 on 1 procs for 848 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.853445863 -595.882052364 -595.882052364 Force two-norm initial, final = 5.49146 2.22086e-10 Force max component initial, final = 5.3363 1.7483e-10 Final line search alpha, max atom move = 1 1.7483e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 72.18 Neigh | 0.22151 | 0.22151 | 0.22151 | 0.0 | 10.38 Comm | 0.090003 | 0.090003 | 0.090003 | 0.0 | 4.22 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.04 Other | | 0.2811 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953906 -595.62673 -595.62673 813.21593 -169.62347 8.5810204 2600.6902 -595.62673 0 954000 -595.64643 -595.64643 -38.033305 43.110725 -35.45704 -121.7536 -595.64643 0 954100 -595.64654 -595.64654 6.8925867 3.4838432 14.603337 2.5905798 -595.64654 0 954200 -595.64657 -595.64657 -0.42193538 0.53551335 -1.4407483 -0.3605712 -595.64657 0 954300 -595.64657 -595.64657 -0.36275057 -0.68158961 -0.52365903 0.11699693 -595.64657 0 954400 -595.64657 -595.64657 -0.010050753 -0.029035222 -0.0046818626 0.003564825 -595.64657 0 954484 -595.64657 -595.64657 0.012117704 0.015330055 0.017341497 0.0036815601 -595.64657 0 Loop time of 2.04436 on 1 procs for 578 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.626730582 -595.646572332 -595.646572332 Force two-norm initial, final = 4.55122 4.28732e-05 Force max component initial, final = 4.42237 2.94985e-05 Final line search alpha, max atom move = 1 2.94985e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 72.48 Neigh | 0.30528 | 0.30528 | 0.30528 | 0.0 | 14.93 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 5.95 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.03 Other | | 0.1349 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 182 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954484 -595.44648 -595.44648 629.98385 -180.05662 1.5353197 2068.4729 -595.44648 0 954500 -595.45733 -595.45733 76.526915 306.70949 204.72304 -281.85178 -595.45733 0 954600 -595.45917 -595.45917 -4.963929 -5.0729677 -3.3877708 -6.4310485 -595.45917 0 954700 -595.45924 -595.45924 -3.3452541 0.16863414 -6.1558107 -4.0485856 -595.45924 0 954800 -595.45924 -595.45924 -0.49005557 -0.018564468 -0.18821984 -1.2633824 -595.45924 0 954900 -595.45924 -595.45924 0.8397483 0.60630314 0.83493919 1.0780026 -595.45924 0 954941 -595.45924 -595.45924 -0.06620576 -0.070922364 -0.049422846 -0.078272069 -595.45924 0 Loop time of 1.22479 on 1 procs for 457 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.446479039 -595.45923882 -595.45923882 Force two-norm initial, final = 3.62568 0.000306678 Force max component initial, final = 3.5187 0.000133149 Final line search alpha, max atom move = 1 0.000133149 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76044 | 0.76044 | 0.76044 | 0.0 | 62.09 Neigh | 0.3498 | 0.3498 | 0.3498 | 0.0 | 28.56 Comm | 0.032471 | 0.032471 | 0.032471 | 0.0 | 2.65 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.04 Other | | 0.08143 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 167 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954941 -595.30979 -595.30979 485.16464 -125.21345 7.1668321 1573.5405 -595.30979 0 955000 -595.31708 -595.31708 -10.910057 8.3493235 -31.89048 -9.1890155 -595.31708 0 955100 -595.31724 -595.31724 6.7686846 29.662642 3.2046928 -12.561281 -595.31724 0 955200 -595.31725 -595.31725 0.28496778 0.17278321 0.25317058 0.42894954 -595.31725 0 955300 -595.31725 -595.31725 0.0071800245 0.06994331 0.0034308705 -0.051834107 -595.31725 0 955400 -595.31725 -595.31725 -0.0090475141 0.0065346789 0.028837546 -0.062514767 -595.31725 0 955497 -595.31725 -595.31725 0.023715205 0.030730171 0.055502841 -0.015087398 -595.31725 0 Loop time of 1.93654 on 1 procs for 556 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.309787777 -595.317249535 -595.317249535 Force two-norm initial, final = 2.75596 0.000152812 Force max component initial, final = 2.67758 9.44656e-05 Final line search alpha, max atom move = 1 9.44656e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 79.88 Neigh | 0.20843 | 0.20843 | 0.20843 | 0.0 | 10.76 Comm | 0.083302 | 0.083302 | 0.083302 | 0.0 | 4.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.03 Other | | 0.09715 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955497 -595.21485 -595.21485 323.28485 -103.62013 8.4169634 1065.0577 -595.21485 0 955500 -595.2152 -595.2152 304.6793 119.18294 71.327745 723.52722 -595.2152 0 955600 -595.21835 -595.21835 11.564309 94.982507 32.196622 -92.486204 -595.21835 0 955700 -595.21844 -595.21844 0.63186562 2.0699579 3.2832408 -3.4576019 -595.21844 0 955800 -595.21844 -595.21844 -0.34780567 2.635865 -1.6623593 -2.0169227 -595.21844 0 955900 -595.21845 -595.21845 0.80467152 1.6708413 -0.58338437 1.3265577 -595.21845 0 956000 -595.21845 -595.21845 -0.015818992 -0.020261343 -0.038359303 0.01116367 -595.21845 0 956100 -595.21845 -595.21845 -0.11844161 -0.15031946 -0.08137326 -0.1236321 -595.21845 0 956200 -595.21845 -595.21845 0.11664789 0.12989921 0.048105823 0.17193863 -595.21845 0 956238 -595.21845 -595.21845 -0.038952887 -0.042251379 -0.045899278 -0.028708005 -595.21845 0 Loop time of 2.45179 on 1 procs for 741 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.214849397 -595.218445297 -595.218445297 Force two-norm initial, final = 1.87005 0.0001611 Force max component initial, final = 1.81277 7.8134e-05 Final line search alpha, max atom move = 1 7.8134e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 73.37 Neigh | 0.25088 | 0.25088 | 0.25088 | 0.0 | 10.23 Comm | 0.097432 | 0.097432 | 0.097432 | 0.0 | 3.97 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.3036 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956238 -595.16055 -595.16055 182.27963 -66.389836 2.4856633 610.74307 -595.16055 0 956300 -595.16171 -595.16171 -0.4687229 -6.6378353 0.13904474 5.0926218 -595.16171 0 956400 -595.16174 -595.16174 2.5328223 5.1467296 0.32132451 2.1304127 -595.16174 0 956500 -595.16174 -595.16174 -0.071461068 0.13811733 -1.1480627 0.79556221 -595.16174 0 956600 -595.16174 -595.16174 -0.027084232 0.0025979298 -0.063179562 -0.020671063 -595.16174 0 956700 -595.16174 -595.16174 -0.025445797 -0.012866384 -0.026914354 -0.036556653 -595.16174 0 956736 -595.16174 -595.16174 0.0083038323 -0.010100044 0.016884575 0.018126965 -595.16174 0 Loop time of 1.7083 on 1 procs for 498 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.160549547 -595.161742117 -595.161742117 Force two-norm initial, final = 1.07337 4.57298e-05 Force max component initial, final = 1.03968 3.0858e-05 Final line search alpha, max atom move = 1 3.0858e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.302 | 1.302 | 1.302 | 0.0 | 76.22 Neigh | 0.22901 | 0.22901 | 0.22901 | 0.0 | 13.41 Comm | 0.046579 | 0.046579 | 0.046579 | 0.0 | 2.73 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.03 Other | | 0.13 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956736 -595.14554 -595.14554 64.825401 9.1407301 2.6886537 182.64682 -595.14554 0 956800 -595.14564 -595.14564 19.161121 12.845598 34.486784 10.150982 -595.14564 0 956900 -595.14564 -595.14564 -1.4723983 -0.77931692 -2.3640182 -1.2738599 -595.14564 0 957000 -595.14564 -595.14564 0.012576085 0.12370303 -0.12393576 0.037960983 -595.14564 0 957048 -595.14564 -595.14564 0.0051392029 0.0059073765 0.0057503487 0.0037598835 -595.14564 0 Loop time of 0.626972 on 1 procs for 312 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.145543187 -595.145644682 -595.145644682 Force two-norm initial, final = 0.318816 2.31178e-05 Force max component initial, final = 0.310953 1.00575e-05 Final line search alpha, max atom move = 1 1.00575e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49979 | 0.49979 | 0.49979 | 0.0 | 79.72 Neigh | 0.051494 | 0.051494 | 0.051494 | 0.0 | 8.21 Comm | 0.028492 | 0.028492 | 0.028492 | 0.0 | 4.54 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.05 Other | | 0.0468 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957048 -595.16977 -595.16977 -97.149558 10.718165 -28.197071 -273.96977 -595.16977 0 957100 -595.17 -595.17 0.8414606 1.5066618 -1.744928 2.762648 -595.17 0 957200 -595.17001 -595.17001 -2.6146725 -6.0438651 -6.9445018 5.1443493 -595.17001 0 957300 -595.17001 -595.17001 0.095743182 0.064883567 0.12012988 0.1022161 -595.17001 0 957400 -595.17001 -595.17001 -0.0013937211 0.010698047 -0.012152679 -0.0027265314 -595.17001 0 957500 -595.17001 -595.17001 9.2321934e-05 -0.00035413462 0.0018475022 -0.0012164017 -595.17001 0 957600 -595.17001 -595.17001 5.4387938e-07 4.3341394e-06 -8.0664224e-06 5.3639212e-06 -595.17001 0 957699 -595.17001 -595.17001 -4.3291268e-08 4.3788165e-08 -1.2678067e-06 1.0941447e-06 -595.17001 0 Loop time of 1.15029 on 1 procs for 651 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.169772768 -595.170005685 -595.170005685 Force two-norm initial, final = 0.48037 3.1299e-09 Force max component initial, final = 0.466444 2.1584e-09 Final line search alpha, max atom move = 1 2.1584e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88287 | 0.88287 | 0.88287 | 0.0 | 76.75 Neigh | 0.13628 | 0.13628 | 0.13628 | 0.0 | 11.85 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 3.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.06 Other | | 0.0927 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957699 -595.23355 -595.23355 -208.00699 66.665927 -11.656773 -679.03011 -595.23355 0 957700 -595.23363 -595.23363 96.267474 156.18268 126.66185 5.9578929 -595.23363 0 957800 -595.23508 -595.23508 1.4799761 14.270756 -5.8661095 -3.9647187 -595.23508 0 957900 -595.2351 -595.2351 0.59684248 0.53541549 0.66980006 0.58531189 -595.2351 0 958000 -595.2351 -595.2351 0.069267275 0.2880346 0.056493751 -0.13672653 -595.2351 0 958100 -595.2351 -595.2351 -0.25125151 -0.11140059 -0.027004609 -0.61534932 -595.2351 0 958200 -595.2351 -595.2351 -0.004738114 -0.0029016985 -0.0079926004 -0.0033200432 -595.2351 0 958300 -595.2351 -595.2351 -0.00064001881 0.022672609 -0.013656773 -0.010935893 -595.2351 0 958400 -595.2351 -595.2351 -0.0020003536 -0.00041349836 -0.0046921104 -0.0008954521 -595.2351 0 958500 -595.2351 -595.2351 -2.444036e-07 1.0150276e-07 8.3728146e-07 -1.671995e-06 -595.2351 0 958600 -595.2351 -595.2351 -2.9857812e-09 4.268711e-08 -2.8304484e-08 -2.333997e-08 -595.2351 0 958656 -595.2351 -595.2351 -4.8661596e-08 -4.1943613e-08 -3.6338089e-08 -6.7703087e-08 -595.2351 0 Loop time of 2.36779 on 1 procs for 957 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.233551163 -595.235095419 -595.235095419 Force two-norm initial, final = 1.19194 1.58108e-10 Force max component initial, final = 1.15602 1.15261e-10 Final line search alpha, max atom move = 1 1.15261e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.859 | 1.859 | 1.859 | 0.0 | 78.51 Neigh | 0.21296 | 0.21296 | 0.21296 | 0.0 | 8.99 Comm | 0.097692 | 0.097692 | 0.097692 | 0.0 | 4.13 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.04 Other | | 0.1968 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958656 -595.3385 -595.3385 -341.07322 83.61323 -11.049389 -1095.7835 -595.3385 0 958700 -595.34233 -595.34233 -67.89527 -84.128136 -101.73082 -17.826855 -595.34233 0 958800 -595.34258 -595.34258 -3.1015102 -3.5491944 -0.0031206233 -5.7522155 -595.34258 0 958900 -595.34259 -595.34259 -4.4674527 -6.1958449 -2.5343741 -4.672139 -595.34259 0 959000 -595.34259 -595.34259 -0.0097362862 0.025201451 0.0070333338 -0.061443644 -595.34259 0 959100 -595.34259 -595.34259 0.0038049664 0.025242201 0.0074304823 -0.021257784 -595.34259 0 959200 -595.34259 -595.34259 0.0002783123 -0.00066084944 0.001661718 -0.00016593163 -595.34259 0 959300 -595.34259 -595.34259 3.4090494e-05 0.0015501498 -0.006313234 0.0048653557 -595.34259 0 959400 -595.34259 -595.34259 3.5130438e-07 3.8793896e-07 1.8589801e-06 -1.193006e-06 -595.34259 0 959469 -595.34259 -595.34259 1.7808607e-07 1.9952089e-07 2.4415456e-07 9.0582758e-08 -595.34259 0 Loop time of 1.77584 on 1 procs for 813 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.338503335 -595.342586669 -595.342586669 Force two-norm initial, final = 1.91966 5.95839e-10 Force max component initial, final = 1.86531 4.15547e-10 Final line search alpha, max atom move = 1 4.15547e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 78.59 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 8.90 Comm | 0.08182 | 0.08182 | 0.08182 | 0.0 | 4.61 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1393 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51808 ave 51808 max 51808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51808 Ave neighs/atom = 446.621 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959469 -595.48575 -595.48575 -467.75411 118.52119 -2.8965382 -1518.887 -595.48575 0 959500 -595.49298 -595.49298 0.58884467 -140.37644 47.440767 94.702205 -595.49298 0 959600 -595.4936 -595.4936 40.026175 28.214354 33.698731 58.165439 -595.4936 0 959700 -595.49364 -595.49364 1.7756121 1.8471194 0.026104826 3.4536121 -595.49364 0 959800 -595.49364 -595.49364 -0.43829057 -0.42995559 0.24691293 -1.131829 -595.49364 0 959900 -595.49364 -595.49364 0.11161579 0.27692078 0.15269451 -0.094767925 -595.49364 0 960000 -595.49364 -595.49364 -0.039056295 0.065728352 0.062284125 -0.24518136 -595.49364 0 960100 -595.49364 -595.49364 -0.0087504377 -0.063379065 -0.0028943736 0.040022125 -595.49364 0 960200 -595.49364 -595.49364 -0.00087091013 0.0038537372 -0.0059851703 -0.00048129735 -595.49364 0 960206 -595.49364 -595.49364 -0.014913767 0.0035868412 -0.034927827 -0.013400315 -595.49364 0 Loop time of 1.57168 on 1 procs for 737 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.485748233 -595.493641386 -595.493641386 Force two-norm initial, final = 2.65984 6.40402e-05 Force max component initial, final = 2.58507 5.94319e-05 Final line search alpha, max atom move = 1 5.94319e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 76.92 Neigh | 0.18918 | 0.18918 | 0.18918 | 0.0 | 12.04 Comm | 0.051544 | 0.051544 | 0.051544 | 0.0 | 3.28 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.121 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960206 -595.67744 -595.67744 -598.14562 136.17232 -3.7149219 -1926.8943 -595.67744 0 960300 -595.69003 -595.69003 -15.680452 24.642317 -13.186946 -58.496728 -595.69003 0 960400 -595.69041 -595.69041 -2.8905601 10.440797 -9.4883809 -9.6240964 -595.69041 0 960500 -595.69041 -595.69041 -1.2878119 -5.6909826 -3.6666576 5.4942045 -595.69041 0 960600 -595.69041 -595.69041 -1.4598704 0.17330191 -8.2362887 3.6833756 -595.69041 0 960700 -595.69041 -595.69041 0.010416947 -0.65250382 0.20959217 0.47416249 -595.69041 0 960800 -595.69041 -595.69041 0.013314507 0.01699448 0.0057833321 0.01716571 -595.69041 0 960900 -595.69041 -595.69041 0.00039304577 0.0012197438 -0.0027736526 0.0027330462 -595.69041 0 961000 -595.69041 -595.69041 2.3879464e-07 3.0574789e-07 7.4341607e-08 3.3629442e-07 -595.69041 0 961031 -595.69041 -595.69041 6.1290392e-08 7.7503476e-09 1.1349286e-07 6.2627964e-08 -595.69041 0 Loop time of 1.80473 on 1 procs for 825 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.677436188 -595.690414426 -595.690414426 Force two-norm initial, final = 3.37279 2.40855e-10 Force max component initial, final = 3.27865 1.93054e-10 Final line search alpha, max atom move = 1 1.93054e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.328 | 1.328 | 1.328 | 0.0 | 73.58 Neigh | 0.25923 | 0.25923 | 0.25923 | 0.0 | 14.36 Comm | 0.074672 | 0.074672 | 0.074672 | 0.0 | 4.14 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1417 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961031 -595.91635 -595.91635 -721.51026 156.07249 1.8179658 -2322.4212 -595.91635 0 961100 -595.93522 -595.93522 80.820971 182.42206 41.781308 18.25955 -595.93522 0 961200 -595.93569 -595.93569 -4.802603 0.063159799 -12.489502 -1.9814672 -595.93569 0 961300 -595.9357 -595.9357 -0.94166635 -2.3592445 0.38408715 -0.84984175 -595.9357 0 961400 -595.9357 -595.9357 0.59957047 4.7233819 0.57092283 -3.4955933 -595.9357 0 961500 -595.9357 -595.9357 0.072310616 0.16499591 0.025799275 0.026136667 -595.9357 0 961600 -595.9357 -595.9357 0.0045209155 0.013796968 -0.0065027079 0.0062684868 -595.9357 0 961700 -595.9357 -595.9357 0.0092041235 0.0065834732 0.01174562 0.0092832776 -595.9357 0 961800 -595.9357 -595.9357 -4.4611938e-05 -0.00014995542 5.6456204e-05 -4.0336604e-05 -595.9357 0 961900 -595.9357 -595.9357 -7.4748073e-08 -7.0520002e-08 -9.6123204e-08 -5.7601013e-08 -595.9357 0 961912 -595.9357 -595.9357 8.1099565e-10 1.4555172e-08 -4.3133584e-08 3.1011399e-08 -595.9357 0 Loop time of 1.66139 on 1 procs for 881 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.91635073 -595.935698821 -595.935698821 Force two-norm initial, final = 4.06501 1.0476e-10 Force max component initial, final = 3.95037 7.33432e-11 Final line search alpha, max atom move = 1 7.33432e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 74.38 Neigh | 0.1814 | 0.1814 | 0.1814 | 0.0 | 10.92 Comm | 0.056435 | 0.056435 | 0.056435 | 0.0 | 3.40 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1866 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 147 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961912 -596.2053 -596.2053 -862.99062 139.08053 -7.0881699 -2720.9642 -596.2053 0 962000 -596.23176 -596.23176 45.444172 122.0891 -21.404886 35.648297 -596.23176 0 962100 -596.2324 -596.2324 -1.7101877 -2.0662347 -4.6377084 1.5733799 -596.2324 0 962200 -596.23241 -596.23241 3.6441359 10.745059 11.764272 -11.576923 -596.23241 0 962300 -596.23241 -596.23241 -0.87179571 0.039586759 -1.7225602 -0.93241369 -596.23241 0 962400 -596.23241 -596.23241 -0.020907534 0.020155813 0.089596975 -0.17247539 -596.23241 0 962500 -596.23241 -596.23241 0.082003768 0.082758145 -0.041999999 0.20525316 -596.23241 0 962546 -596.23241 -596.23241 -0.016398988 -0.096345019 -0.015723037 0.062871091 -596.23241 0 Loop time of 1.58931 on 1 procs for 634 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.20529873 -596.232412894 -596.232412894 Force two-norm initial, final = 4.75848 0.0002203 Force max component initial, final = 4.62646 0.000163731 Final line search alpha, max atom move = 1 0.000163731 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 70.97 Neigh | 0.25372 | 0.25372 | 0.25372 | 0.0 | 15.96 Comm | 0.047351 | 0.047351 | 0.047351 | 0.0 | 2.98 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.1594 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962546 -596.54654 -596.54654 -997.62518 103.32355 4.8360276 -3101.0351 -596.54654 0 962600 -596.58103 -596.58103 129.9893 153.96013 -100.23704 336.24483 -596.58103 0 962700 -596.58248 -596.58248 -77.744047 -119.56583 -47.431881 -66.234432 -596.58248 0 962800 -596.58255 -596.58255 1.0971597 1.1109379 1.0995073 1.0810338 -596.58255 0 962900 -596.58256 -596.58256 7.6506627 10.855601 8.6133916 3.4829956 -596.58256 0 963000 -596.58256 -596.58256 0.029799293 -0.19609068 0.41101076 -0.1255222 -596.58256 0 963100 -596.58256 -596.58256 -0.001336578 -0.0039683687 0.014564266 -0.014605632 -596.58256 0 963200 -596.58256 -596.58256 -0.0033292996 -0.0039350365 -0.0025606543 -0.0034922079 -596.58256 0 963300 -596.58256 -596.58256 -3.4649498e-05 0.00072538245 0.0013884668 -0.0022177978 -596.58256 0 963400 -596.58256 -596.58256 -1.6600333e-06 -1.6816458e-06 -1.8390922e-06 -1.4593619e-06 -596.58256 0 963456 -596.58256 -596.58256 -1.0555659e-07 -7.0572614e-08 -2.1959144e-07 -2.6505713e-08 -596.58256 0 Loop time of 1.75708 on 1 procs for 910 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.546535366 -596.58255774 -596.58255774 Force two-norm initial, final = 5.41978 4.07312e-10 Force max component initial, final = 5.27027 3.73026e-10 Final line search alpha, max atom move = 1 3.73026e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 72.68 Neigh | 0.26034 | 0.26034 | 0.26034 | 0.0 | 14.82 Comm | 0.059417 | 0.059417 | 0.059417 | 0.0 | 3.38 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.1592 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 246 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963456 -596.9411 -596.9411 -1135.5586 45.738338 22.389022 -3474.8032 -596.9411 0 963500 -596.98462 -596.98462 32.951278 79.57299 25.793553 -6.5127093 -596.98462 0 963600 -596.9867 -596.9867 -19.518884 -1.0407222 -37.741755 -19.774174 -596.9867 0 963700 -596.98689 -596.98689 -0.45992116 -0.74403554 0.61846472 -1.2541926 -596.98689 0 963800 -596.9869 -596.9869 -0.73472594 -0.73341941 -1.1505943 -0.32016415 -596.9869 0 963900 -596.9869 -596.9869 0.11470403 0.050669268 0.10776305 0.18567977 -596.9869 0 964000 -596.9869 -596.9869 -0.026713678 0.025659623 -0.11680151 0.011000848 -596.9869 0 964100 -596.9869 -596.9869 0.0070336036 0.022946684 -0.023038489 0.021192616 -596.9869 0 964200 -596.9869 -596.9869 7.1084364e-06 0.00015256669 -4.5892951e-05 -8.534843e-05 -596.9869 0 964300 -596.9869 -596.9869 1.4006695e-08 5.2850714e-08 2.0202236e-07 -2.1285299e-07 -596.9869 0 964390 -596.9869 -596.9869 1.8227865e-08 3.8653302e-08 8.2872106e-09 7.7430818e-09 -596.9869 0 Loop time of 1.99714 on 1 procs for 934 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.941101595 -596.986898859 -596.986898859 Force two-norm initial, final = 6.06901 8.00799e-11 Force max component initial, final = 5.9024 6.56134e-11 Final line search alpha, max atom move = 1 6.56134e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 69.57 Neigh | 0.31291 | 0.31291 | 0.31291 | 0.0 | 15.67 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 5.38 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.05 Other | | 0.186 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 189 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964390 -597.38692 -597.38692 -1248.3862 -49.110288 42.645408 -3738.6937 -597.38692 0 964400 -597.43081 -597.43081 -55.790293 446.37138 820.28952 -1434.0318 -597.43081 0 964500 -597.44137 -597.44137 3.0012419 -53.825573 86.645291 -23.815992 -597.44137 0 964600 -597.44179 -597.44179 -0.045966399 -3.0277312 1.1578866 1.7319454 -597.44179 0 964700 -597.44181 -597.44181 -15.468947 -49.227672 -34.396998 37.21783 -597.44181 0 964800 -597.44181 -597.44181 -0.93885787 -1.7704753 -0.5669507 -0.47914761 -597.44181 0 964900 -597.44181 -597.44181 0.26766922 -0.10043283 -0.84000163 1.7434421 -597.44181 0 965000 -597.44181 -597.44181 -0.42670358 -0.33919892 -0.65771772 -0.28319411 -597.44181 0 965100 -597.44181 -597.44181 -0.15953597 -0.088413951 -0.1193522 -0.27084174 -597.44181 0 965200 -597.44181 -597.44181 0.086984656 0.091522143 0.23874565 -0.069313828 -597.44181 0 965300 -597.44181 -597.44181 0.01770138 0.035529222 0.037564212 -0.019989294 -597.44181 0 965400 -597.44181 -597.44181 0.0062659263 -0.0033589095 -0.0046597759 0.026816464 -597.44181 0 965500 -597.44181 -597.44181 -0.00039377352 -0.00033846693 -0.00043414867 -0.00040870497 -597.44181 0 965544 -597.44181 -597.44181 -4.3297984e-07 -1.7147535e-07 1.5459855e-07 -1.2820627e-06 -597.44181 0 Loop time of 2.29381 on 1 procs for 1154 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.386917354 -597.441809375 -597.441809375 Force two-norm initial, final = 6.53409 3.27587e-08 Force max component initial, final = 6.34694 6.16459e-09 Final line search alpha, max atom move = 1 6.16459e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 74.81 Neigh | 0.25606 | 0.25606 | 0.25606 | 0.0 | 11.16 Comm | 0.095486 | 0.095486 | 0.095486 | 0.0 | 4.16 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.06 Other | | 0.2247 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965544 -597.87462 -597.87462 -1319.4756 -153.45936 103.93873 -3908.9061 -597.87462 0 965600 -597.93251 -597.93251 51.651781 100.30287 69.239799 -14.58733 -597.93251 0 965700 -597.93611 -597.93611 -4.1115611 9.7431361 -27.912601 5.8347817 -597.93611 0 965800 -597.9362 -597.9362 -15.041333 3.2638478 -21.884991 -26.502857 -597.9362 0 965900 -597.93622 -597.93622 -2.2798922 -0.56369022 -4.3268799 -1.9491065 -597.93622 0 966000 -597.93622 -597.93622 -0.24818405 -0.93804774 -0.75042646 0.94392205 -597.93622 0 966100 -597.93622 -597.93622 -0.12169415 0.026413185 -0.47992162 0.08842598 -597.93622 0 966200 -597.93622 -597.93622 -0.069234588 0.80959288 0.078943517 -1.0962402 -597.93622 0 966300 -597.93622 -597.93622 -0.34261278 -0.36313172 -0.39589746 -0.26880917 -597.93622 0 966400 -597.93622 -597.93622 -0.038272742 -0.04557437 -0.10223048 0.032986619 -597.93622 0 966500 -597.93622 -597.93622 8.1575001e-05 -0.030363333 0.016437136 0.014170922 -597.93622 0 966553 -597.93622 -597.93622 0.005028363 0.0052075561 0.0055236684 0.0043538645 -597.93622 0 Loop time of 2.65853 on 1 procs for 1009 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.87461736 -597.936223102 -597.936223102 Force two-norm initial, final = 6.8407 1.54767e-05 Force max component initial, final = 6.63175 9.36581e-06 Final line search alpha, max atom move = 1 9.36581e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8966 | 1.8966 | 1.8966 | 0.0 | 71.34 Neigh | 0.45313 | 0.45313 | 0.45313 | 0.0 | 17.04 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 4.91 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.04 Other | | 0.1771 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 Neighbor list builds = 308 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966553 -598.38378 -598.38378 -1346.0174 -314.06519 186.20156 -3910.1886 -598.38378 0 966600 -598.44345 -598.44345 60.893265 21.62561 -1.0553547 162.10954 -598.44345 0 966700 -598.44669 -598.44669 51.717805 62.285864 76.566324 16.301227 -598.44669 0 966800 -598.44702 -598.44702 -5.7989693 9.7331013 -5.7705348 -21.359475 -598.44702 0 966900 -598.44704 -598.44704 -2.0729263 2.6833007 -2.1180601 -6.7840195 -598.44704 0 967000 -598.44704 -598.44704 -0.45889821 0.20739672 0.49842114 -2.0825125 -598.44704 0 967100 -598.44704 -598.44704 0.21042193 0.48838481 0.047194154 0.095686823 -598.44704 0 967200 -598.44704 -598.44704 -0.078091964 -0.025662963 -0.17737481 -0.031238116 -598.44704 0 967300 -598.44704 -598.44704 -0.12029357 -0.11725553 -0.15328214 -0.090343057 -598.44704 0 967388 -598.44704 -598.44704 0.0011233588 0.0026581572 -0.0013319026 0.0020438217 -598.44704 0 Loop time of 1.92115 on 1 procs for 835 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.383778587 -598.447038784 -598.447038784 Force two-norm initial, final = 6.86662 9.25842e-06 Force max component initial, final = 6.6297 4.50351e-06 Final line search alpha, max atom move = 1 4.50351e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3586 | 1.3586 | 1.3586 | 0.0 | 70.72 Neigh | 0.29401 | 0.29401 | 0.29401 | 0.0 | 15.30 Comm | 0.074685 | 0.074685 | 0.074685 | 0.0 | 3.89 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.05 Other | | 0.1928 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 Neighbor list builds = 252 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967388 -598.87927 -598.87927 -1283.3118 -509.22218 310.62611 -3651.3394 -598.87927 0 967400 -598.9238 -598.9238 -324.4565 -202.66917 -392.42652 -378.27382 -598.9238 0 967500 -598.93465 -598.93465 -46.250467 -52.676868 -72.008439 -14.066095 -598.93465 0 967600 -598.93506 -598.93506 -2.2258216 -25.765933 7.4183638 11.670105 -598.93506 0 967700 -598.93509 -598.93509 -3.3403881 -5.8641541 3.6793727 -7.836383 -598.93509 0 967800 -598.93509 -598.93509 -0.67852316 3.6004602 -1.4178365 -4.2181932 -598.93509 0 967900 -598.93509 -598.93509 -0.24630519 -0.44825835 0.47844491 -0.76910213 -598.93509 0 968000 -598.93509 -598.93509 -0.052553261 -0.00044286963 -0.32416117 0.16694426 -598.93509 0 968100 -598.93509 -598.93509 -0.026501765 -0.039111537 0.045344774 -0.085738533 -598.93509 0 968200 -598.93509 -598.93509 -0.013367445 -0.038011729 -0.018029171 0.015938564 -598.93509 0 968300 -598.93509 -598.93509 -0.00083281952 0.00024373018 -0.0021382774 -0.00060391137 -598.93509 0 968310 -598.93509 -598.93509 -0.00230732 -0.0017530176 -0.002209861 -0.0029590814 -598.93509 0 Loop time of 2.06283 on 1 procs for 922 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.879267081 -598.935094177 -598.935094177 Force two-norm initial, final = 6.46857 8.98971e-06 Force max component initial, final = 6.18691 5.01454e-06 Final line search alpha, max atom move = 1 5.01454e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 71.83 Neigh | 0.3029 | 0.3029 | 0.3029 | 0.0 | 14.68 Comm | 0.072012 | 0.072012 | 0.072012 | 0.0 | 3.49 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.2048 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 272 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968310 -599.30678 -599.30678 -1111.5233 -726.61192 472.94296 -3080.901 -599.30678 0 968400 -599.34497 -599.34497 214.76567 221.02463 213.5822 209.69017 -599.34497 0 968500 -599.34593 -599.34593 33.960123 23.815556 35.641556 42.423258 -599.34593 0 968600 -599.34595 -599.34595 -0.036478712 4.2382142 -3.1512703 -1.19638 -599.34595 0 968700 -599.34595 -599.34595 0.066213923 0.053383437 0.10833714 0.036921187 -599.34595 0 968800 -599.34595 -599.34595 0.018651444 0.13312402 -0.01929125 -0.05787844 -599.34595 0 968900 -599.34595 -599.34595 0.00062253838 0.00054019641 -0.0080527322 0.0093801509 -599.34595 0 968926 -599.34595 -599.34595 0.0084014247 0.019011024 0.0049164995 0.0012767506 -599.34595 0 Loop time of 1.32118 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.306779581 -599.345952927 -599.345952927 Force two-norm initial, final = 5.58615 3.81829e-05 Force max component initial, final = 5.21739 3.21802e-05 Final line search alpha, max atom move = 1 3.21802e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90036 | 0.90036 | 0.90036 | 0.0 | 68.15 Neigh | 0.24764 | 0.24764 | 0.24764 | 0.0 | 18.74 Comm | 0.052753 | 0.052753 | 0.052753 | 0.0 | 3.99 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1195 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 201 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968926 -599.60607 -599.60607 -791.20715 -959.81557 684.66336 -2098.4693 -599.60607 0 969000 -599.62353 -599.62353 55.343617 173.17974 -76.383984 69.235096 -599.62353 0 969100 -599.62413 -599.62413 -4.2595019 -5.2630697 -10.958117 3.4426811 -599.62413 0 969200 -599.62414 -599.62414 0.47272208 2.3470892 -2.5454675 1.6165446 -599.62414 0 969300 -599.62415 -599.62415 0.34068537 1.1714791 -0.59135919 0.44193622 -599.62415 0 969400 -599.62415 -599.62415 -0.097714582 -0.04278546 -0.069566855 -0.18079143 -599.62415 0 969440 -599.62415 -599.62415 0.00028698383 -0.065464057 0.0017195218 0.064605487 -599.62415 0 Loop time of 1.16567 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.60607016 -599.624147439 -599.624147439 Force two-norm initial, final = 4.17983 0.000186238 Force max component initial, final = 3.55207 0.000110793 Final line search alpha, max atom move = 1 0.000110793 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77121 | 0.77121 | 0.77121 | 0.0 | 66.16 Neigh | 0.24375 | 0.24375 | 0.24375 | 0.0 | 20.91 Comm | 0.046803 | 0.046803 | 0.046803 | 0.0 | 4.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.1031 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969440 -599.73504 -599.73504 -321.02358 -993.75496 893.28769 -862.60347 -599.73504 0 969500 -599.73833 -599.73833 18.105391 24.730235 16.077439 13.508499 -599.73833 0 969600 -599.73842 -599.73842 -5.5143145 -10.573508 2.725505 -8.6949409 -599.73842 0 969700 -599.73842 -599.73842 -0.56237186 1.1384742 -2.9083036 0.082713785 -599.73842 0 969800 -599.73842 -599.73842 -0.037035572 -0.03357658 -0.040721498 -0.036808637 -599.73842 0 969900 -599.73842 -599.73842 -3.2098507e-05 0.00037563437 -0.0011062016 0.00063427167 -599.73842 0 970000 -599.73842 -599.73842 -5.6982581e-08 -1.9525302e-06 3.8180344e-07 1.399779e-06 -599.73842 0 970069 -599.73842 -599.73842 -1.0689845e-07 -4.178567e-07 1.8755465e-08 7.8405871e-08 -599.73842 0 Loop time of 1.33957 on 1 procs for 629 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.735038507 -599.738422462 -599.738422462 Force two-norm initial, final = 2.7198 7.26651e-10 Force max component initial, final = 1.68162 7.07175e-10 Final line search alpha, max atom move = 1 7.07175e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98273 | 0.98273 | 0.98273 | 0.0 | 73.36 Neigh | 0.1783 | 0.1783 | 0.1783 | 0.0 | 13.31 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 3.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.06 Other | | 0.1312 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970069 -599.70013 -599.70013 111.08993 -989.52782 1027.9714 294.8262 -599.70013 0 970100 -599.7009 -599.7009 -9.8469565 21.498774 -27.552747 -23.486897 -599.7009 0 970200 -599.70093 -599.70093 1.8208808 1.6025712 2.6023006 1.2577705 -599.70093 0 970300 -599.70093 -599.70093 -0.69489909 -0.74385507 -0.96892427 -0.37191793 -599.70093 0 970400 -599.70093 -599.70093 -0.65635263 0.08758661 -0.91671977 -1.1399247 -599.70093 0 970500 -599.70093 -599.70093 -0.013332261 -0.02314928 0.027425069 -0.044272573 -599.70093 0 970600 -599.70093 -599.70093 -0.0097514954 -0.025394374 0.027912455 -0.031772566 -599.70093 0 970700 -599.70093 -599.70093 2.9306952e-05 0.00036459599 0.00041418936 -0.0006908645 -599.70093 0 970800 -599.70093 -599.70093 -0.0001317887 -0.00020736861 -4.6440258e-05 -0.00014155725 -599.70093 0 970846 -599.70093 -599.70093 -8.8640584e-06 0.00015508855 -5.3050424e-05 -0.0001286303 -599.70093 0 Loop time of 1.5675 on 1 procs for 777 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.700131726 -599.700925565 -599.700925565 Force two-norm initial, final = 2.46888 3.53801e-07 Force max component initial, final = 1.73932 2.62492e-07 Final line search alpha, max atom move = 1 2.62492e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 81.31 Neigh | 0.077016 | 0.077016 | 0.077016 | 0.0 | 4.91 Comm | 0.063777 | 0.063777 | 0.063777 | 0.0 | 4.07 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.151 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970846 -599.55207 -599.55207 436.2317 -895.06603 1059.7521 1144.009 -599.55207 0 970900 -599.55711 -599.55711 20.269332 33.797682 -22.293859 49.304172 -599.55711 0 971000 -599.55729 -599.55729 -0.44490448 2.2299816 -4.9213383 1.3566433 -599.55729 0 971100 -599.5573 -599.5573 0.16700586 -0.19949118 0.38583622 0.31467255 -599.5573 0 971200 -599.5573 -599.5573 0.15834163 0.24464056 0.3379052 -0.10752087 -599.5573 0 971300 -599.5573 -599.5573 -0.76173744 -0.24141632 -1.7232776 -0.32051846 -599.5573 0 971400 -599.5573 -599.5573 -0.11256396 -0.18940601 0.025387443 -0.17367331 -599.5573 0 971500 -599.5573 -599.5573 -0.051579602 -0.093557856 -0.038146599 -0.023034352 -599.5573 0 971600 -599.5573 -599.5573 -0.046697953 -0.077818438 -0.058299831 -0.0039755906 -599.5573 0 971662 -599.5573 -599.5573 0.0036766742 0.026034023 -0.0082657637 -0.0067382365 -599.5573 0 Loop time of 1.82008 on 1 procs for 816 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.5520722 -599.557298995 -599.557298995 Force two-norm initial, final = 3.08676 4.88299e-05 Force max component initial, final = 1.93573 4.4069e-05 Final line search alpha, max atom move = 1 4.4069e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3796 | 1.3796 | 1.3796 | 0.0 | 75.80 Neigh | 0.21193 | 0.21193 | 0.21193 | 0.0 | 11.64 Comm | 0.062151 | 0.062151 | 0.062151 | 0.0 | 3.41 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.05 Other | | 0.1652 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971662 -599.35226 -599.35226 627.84131 -729.61741 1000.4026 1612.7387 -599.35226 0 971700 -599.36116 -599.36116 33.721649 20.549488 13.163668 67.451791 -599.36116 0 971800 -599.36173 -599.36173 -4.5293729 -5.6375647 -3.1634296 -4.7871243 -599.36173 0 971900 -599.36174 -599.36174 0.86704827 -1.9635787 4.3896211 0.17510245 -599.36174 0 972000 -599.36174 -599.36174 0.59275169 2.3513708 1.3730788 -1.9461945 -599.36174 0 972100 -599.36174 -599.36174 -0.010557766 -0.081759252 0.088279752 -0.038193799 -599.36174 0 972200 -599.36174 -599.36174 -0.0025223541 -0.018301011 0.018017355 -0.0072834063 -599.36174 0 972228 -599.36174 -599.36174 -0.011695462 -0.0063980888 -0.0032619358 -0.025426362 -599.36174 0 Loop time of 1.15257 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.35225645 -599.361737033 -599.361737033 Force two-norm initial, final = 3.51566 4.55313e-05 Force max component initial, final = 2.72925 4.3027e-05 Final line search alpha, max atom move = 1 4.3027e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83248 | 0.83248 | 0.83248 | 0.0 | 72.23 Neigh | 0.16361 | 0.16361 | 0.16361 | 0.0 | 14.20 Comm | 0.044813 | 0.044813 | 0.044813 | 0.0 | 3.89 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.1108 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972228 -599.14796 -599.14796 677.33957 -595.24439 882.47485 1744.7882 -599.14796 0 972300 -599.15814 -599.15814 115.00912 128.97777 148.62872 67.420883 -599.15814 0 972400 -599.15834 -599.15834 -10.892702 -20.815801 -15.917351 4.0550452 -599.15834 0 972500 -599.15834 -599.15834 0.095438505 -0.22151558 0.25667332 0.25115778 -599.15834 0 972600 -599.15834 -599.15834 0.25446879 -1.1316259 1.6116564 0.28337587 -599.15834 0 972700 -599.15834 -599.15834 0.041547282 -0.11434369 -0.018190891 0.25717643 -599.15834 0 972800 -599.15834 -599.15834 -0.00082487563 -0.012911009 -0.011071893 0.021508276 -599.15834 0 972900 -599.15834 -599.15834 0.027692033 -0.01866983 0.014890999 0.086854931 -599.15834 0 973000 -599.15834 -599.15834 -0.0006419914 0.0012894662 0.0026179242 -0.0058333646 -599.15834 0 973100 -599.15834 -599.15834 -0.00031167472 -0.00054699002 -0.0038642334 0.0034761993 -599.15834 0 973127 -599.15834 -599.15834 0.00076096064 0.00069081085 -0.0038364102 0.0054284812 -599.15834 0 Loop time of 1.98899 on 1 procs for 899 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.147955837 -599.158339051 -599.158339051 Force two-norm initial, final = 3.54146 1.38958e-05 Force max component initial, final = 2.95336 9.1882e-06 Final line search alpha, max atom move = 1 9.1882e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 75.55 Neigh | 0.22155 | 0.22155 | 0.22155 | 0.0 | 11.14 Comm | 0.084237 | 0.084237 | 0.084237 | 0.0 | 4.24 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.05 Other | | 0.1792 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973127 -598.96728 -598.96728 581.06807 -475.01171 696.99185 1521.2241 -598.96728 0 973200 -598.97532 -598.97532 -0.46927091 -1.7497045 -4.823726 5.1656177 -598.97532 0 973300 -598.97552 -598.97552 -0.30624546 3.1574158 -6.1283035 2.0521513 -598.97552 0 973400 -598.97552 -598.97552 -0.63381956 -0.63171263 -0.44305375 -0.8266923 -598.97552 0 973500 -598.97552 -598.97552 -0.53302554 0.016633153 -0.25272157 -1.3629882 -598.97552 0 973600 -598.97552 -598.97552 -0.0060672248 -0.043910681 0.00070731755 0.025001689 -598.97552 0 973612 -598.97552 -598.97552 0.054339373 0.020917145 -0.00058314942 0.14268412 -598.97552 0 Loop time of 1.0976 on 1 procs for 485 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.967279356 -598.975520861 -598.975520861 Force two-norm initial, final = 3.0219 0.00026009 Force max component initial, final = 2.57554 0.000241565 Final line search alpha, max atom move = 1 0.000241565 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75813 | 0.75813 | 0.75813 | 0.0 | 69.07 Neigh | 0.16171 | 0.16171 | 0.16171 | 0.0 | 14.73 Comm | 0.038167 | 0.038167 | 0.038167 | 0.0 | 3.48 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.1389 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973612 -598.825 -598.825 463.39502 -339.23208 517.09772 1212.3194 -598.825 0 973700 -598.83012 -598.83012 -60.68082 -74.657745 -96.675809 -10.708906 -598.83012 0 973800 -598.83021 -598.83021 -6.2153946 -9.8240213 -4.2595153 -4.5626471 -598.83021 0 973900 -598.83021 -598.83021 -1.23297 -1.0918944 -2.2347791 -0.37223662 -598.83021 0 974000 -598.83021 -598.83021 -0.073648139 -0.2991069 0.017418431 0.060744051 -598.83021 0 974100 -598.83021 -598.83021 0.0012276453 0.0025255726 0.00022600209 0.00093136113 -598.83021 0 974200 -598.83021 -598.83021 3.7075621e-05 9.2117949e-06 0.0001033993 -1.3842366e-06 -598.83021 0 974300 -598.83021 -598.83021 -5.5398292e-08 6.3244931e-07 1.8425858e-07 -9.8290277e-07 -598.83021 0 974400 -598.83021 -598.83021 -8.4731131e-08 -3.3877376e-08 -1.5458293e-07 -6.5733083e-08 -598.83021 0 974466 -598.83021 -598.83021 1.112089e-09 7.9930265e-09 -6.7916774e-10 -3.9775916e-09 -598.83021 0 Loop time of 1.85644 on 1 procs for 854 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.824999499 -598.830210383 -598.830210383 Force two-norm initial, final = 2.36617 2.01792e-11 Force max component initial, final = 2.05298 1.35388e-11 Final line search alpha, max atom move = 1 1.35388e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 76.32 Neigh | 0.169 | 0.169 | 0.169 | 0.0 | 9.10 Comm | 0.075108 | 0.075108 | 0.075108 | 0.0 | 4.05 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Other | | 0.1943 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974466 -598.7296 -598.7296 312.38063 -207.52072 328.01207 816.65053 -598.7296 0 974500 -598.7318 -598.7318 14.17098 4.9990285 0.077071004 37.436841 -598.7318 0 974600 -598.73198 -598.73198 -0.62874088 -0.42149306 -7.2266986 5.761969 -598.73198 0 974700 -598.73199 -598.73199 9.2619248 6.0580782 1.379708 20.347988 -598.73199 0 974800 -598.73199 -598.73199 -0.017231518 -0.20498744 -0.094946317 0.24823921 -598.73199 0 974900 -598.73199 -598.73199 0.083316079 0.21313639 0.20646966 -0.16965781 -598.73199 0 974997 -598.73199 -598.73199 -0.043097108 -0.094610748 -0.062418477 0.027737903 -598.73199 0 Loop time of 1.23792 on 1 procs for 531 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.729597955 -598.73199003 -598.73199003 Force two-norm initial, final = 1.57332 0.000214445 Force max component initial, final = 1.38317 0.000160268 Final line search alpha, max atom move = 1 0.000160268 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84722 | 0.84722 | 0.84722 | 0.0 | 68.44 Neigh | 0.24338 | 0.24338 | 0.24338 | 0.0 | 19.66 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 3.36 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.05 Other | | 0.105 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974997 -598.68501 -598.68501 139.38569 -110.2387 147.95246 380.44331 -598.68501 0 975000 -598.68506 -598.68506 103.81117 55.503146 32.660626 223.26974 -598.68506 0 975100 -598.68554 -598.68554 -1.7748122 -25.79082 10.17283 10.293553 -598.68554 0 975200 -598.68555 -598.68555 0.14063297 -0.31815688 0.82052667 -0.080470882 -598.68555 0 975300 -598.68555 -598.68555 0.0019903128 0.11665398 0.011673025 -0.12235607 -598.68555 0 975400 -598.68555 -598.68555 -0.0075211216 -0.055057288 -0.0026975066 0.03519143 -598.68555 0 975500 -598.68555 -598.68555 -0.0004779672 -0.0037638566 -0.0034540829 0.0057840378 -598.68555 0 975600 -598.68555 -598.68555 -6.6903766e-06 -4.392597e-05 2.4851698e-05 -9.9685789e-07 -598.68555 0 975612 -598.68555 -598.68555 -3.8738999e-07 -3.567179e-06 -3.2930046e-07 2.7343095e-06 -598.68555 0 Loop time of 1.55415 on 1 procs for 615 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.685008425 -598.685545566 -598.685545566 Force two-norm initial, final = 0.736195 1.69328e-08 Force max component initial, final = 0.644437 6.04292e-09 Final line search alpha, max atom move = 1 6.04292e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 78.33 Neigh | 0.15206 | 0.15206 | 0.15206 | 0.0 | 9.78 Comm | 0.040104 | 0.040104 | 0.040104 | 0.0 | 2.58 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.1436 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975612 -598.69263 -598.69263 -24.871778 1.8739017 -21.906481 -54.582754 -598.69263 0 975700 -598.69264 -598.69264 -0.13423658 2.0187134 -1.5908008 -0.83062238 -598.69264 0 975800 -598.69264 -598.69264 -0.070889003 -0.023579098 0.29562034 -0.48470825 -598.69264 0 975900 -598.69264 -598.69264 0.2936957 0.19804216 0.53196252 0.15108242 -598.69264 0 975934 -598.69264 -598.69264 -0.078950837 0.024091859 -0.32274733 0.06180296 -598.69264 0 Loop time of 0.701113 on 1 procs for 322 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.692629499 -598.692639051 -598.692639051 Force two-norm initial, final = 0.101991 0.000653738 Force max component initial, final = 0.0924633 0.00054673 Final line search alpha, max atom move = 1 0.00054673 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52695 | 0.52695 | 0.52695 | 0.0 | 75.16 Neigh | 0.088283 | 0.088283 | 0.088283 | 0.0 | 12.59 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 2.85 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.05 Other | | 0.06538 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975934 -598.7519 -598.7519 -178.64415 122.47349 -184.55737 -473.84857 -598.7519 0 976000 -598.7527 -598.7527 -3.8813609 1.1417863 -12.883801 0.097932272 -598.7527 0 976100 -598.75274 -598.75274 -3.5456367 3.1910674 -13.831508 0.0035304485 -598.75274 0 976200 -598.75274 -598.75274 -0.10833785 0.097694454 -0.24911245 -0.17359556 -598.75274 0 976300 -598.75274 -598.75274 -0.0017617759 -0.028842072 0.050586332 -0.027029587 -598.75274 0 976400 -598.75274 -598.75274 -0.0026776586 -0.0018614212 -0.0078590856 0.001687531 -598.75274 0 976500 -598.75274 -598.75274 0.0064768031 0.00842702 0.0026993975 0.0083039918 -598.75274 0 976600 -598.75274 -598.75274 -0.00084974605 -0.0035609827 0.0050022612 -0.0039905166 -598.75274 0 976700 -598.75274 -598.75274 -1.2034794e-05 -5.9903778e-06 -5.3000946e-06 -2.481391e-05 -598.75274 0 976800 -598.75274 -598.75274 -1.0489145e-08 1.8110613e-08 -1.1231034e-09 -4.8454945e-08 -598.75274 0 976900 -598.75274 -598.75274 2.2560719e-09 6.3294215e-09 -2.1399824e-09 2.5787767e-09 -598.75274 0 976948 -598.75274 -598.75274 -2.8849274e-09 -4.1912543e-09 2.9825401e-09 -7.4460679e-09 -598.75274 0 Loop time of 2.01529 on 1 procs for 1014 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.751901913 -598.752737102 -598.752737102 Force two-norm initial, final = 0.910033 1.62799e-11 Force max component initial, final = 0.802693 1.26137e-11 Final line search alpha, max atom move = 1 1.26137e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 74.93 Neigh | 0.15097 | 0.15097 | 0.15097 | 0.0 | 7.49 Comm | 0.095249 | 0.095249 | 0.095249 | 0.0 | 4.73 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.06 Other | | 0.2575 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52216 ave 52216 max 52216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52216 Ave neighs/atom = 450.138 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976948 -598.8612 -598.8612 -338.49442 228.48658 -354.83602 -889.13382 -598.8612 0 977000 -598.86395 -598.86395 7.4162238 -6.7332579 4.4010335 24.580896 -598.86395 0 977100 -598.86409 -598.86409 8.2587514 -0.46134309 9.696243 15.541354 -598.86409 0 977200 -598.8641 -598.8641 0.31600101 -0.46380775 1.1900678 0.22174301 -598.8641 0 977300 -598.8641 -598.8641 0.055281486 0.014766737 0.0064899727 0.14458775 -598.8641 0 977400 -598.8641 -598.8641 0.0047979423 0.0051941381 0.011531436 -0.0023317474 -598.8641 0 977425 -598.8641 -598.8641 0.019056536 0.01387409 0.020475572 0.022819946 -598.8641 0 Loop time of 1.22612 on 1 procs for 477 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.861199309 -598.864100518 -598.864100518 Force two-norm initial, final = 1.71032 6.61025e-05 Force max component initial, final = 1.50608 3.86548e-05 Final line search alpha, max atom move = 1 3.86548e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78822 | 0.78822 | 0.78822 | 0.0 | 64.29 Neigh | 0.24844 | 0.24844 | 0.24844 | 0.0 | 20.26 Comm | 0.05657 | 0.05657 | 0.05657 | 0.0 | 4.61 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.04 Other | | 0.1322 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977425 -599.01546 -599.01546 -449.09918 358.28763 -505.76772 -1199.8174 -599.01546 0 977500 -599.02093 -599.02093 -40.413212 -159.17428 -53.296126 91.230773 -599.02093 0 977600 -599.02106 -599.02106 -0.21559955 1.431036 -7.7976469 5.7198123 -599.02106 0 977700 -599.02107 -599.02107 -2.0695123 -1.9547793 -1.762559 -2.4911986 -599.02107 0 977800 -599.02107 -599.02107 -0.025776196 0.62374262 -0.09428058 -0.60679062 -599.02107 0 977900 -599.02107 -599.02107 -0.0012196858 -0.00060379513 -0.0013063252 -0.0017489371 -599.02107 0 978000 -599.02107 -599.02107 -1.7852865e-05 8.1522421e-05 -3.4763911e-05 -0.00010031711 -599.02107 0 978099 -599.02107 -599.02107 5.0748304e-07 7.7275e-08 7.0395854e-07 7.4121557e-07 -599.02107 0 Loop time of 1.34647 on 1 procs for 674 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.015462942 -599.021066036 -599.021066036 Force two-norm initial, final = 2.34815 1.87456e-09 Force max component initial, final = 2.03207 1.2554e-09 Final line search alpha, max atom move = 1 1.2554e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98465 | 0.98465 | 0.98465 | 0.0 | 73.13 Neigh | 0.18035 | 0.18035 | 0.18035 | 0.0 | 13.39 Comm | 0.062595 | 0.062595 | 0.062595 | 0.0 | 4.65 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.05 Other | | 0.118 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978099 -599.20405 -599.20405 -547.25491 464.8439 -659.78765 -1446.821 -599.20405 0 978100 -599.2045 -599.2045 265.31127 557.85651 150.85575 87.22156 -599.2045 0 978200 -599.21219 -599.21219 -16.009221 -51.760739 -26.055451 29.788527 -599.21219 0 978300 -599.21235 -599.21235 -8.8398867 -12.069182 -6.4080702 -8.0424079 -599.21235 0 978400 -599.21235 -599.21235 -1.2599498 -1.0769421 -2.3427284 -0.36017885 -599.21235 0 978500 -599.21235 -599.21235 -0.0077059634 -0.083120034 0.12678659 -0.066784444 -599.21235 0 978592 -599.21235 -599.21235 -0.002757751 -0.0045966649 0.023131575 -0.026808163 -599.21235 0 Loop time of 1.18865 on 1 procs for 493 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.20405162 -599.212353445 -599.212353445 Force two-norm initial, final = 2.87823 6.05831e-05 Force max component initial, final = 2.44997 4.53976e-05 Final line search alpha, max atom move = 1 4.53976e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88155 | 0.88155 | 0.88155 | 0.0 | 74.16 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 16.01 Comm | 0.036294 | 0.036294 | 0.036294 | 0.0 | 3.05 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.07985 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 149 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978592 -599.40897 -599.40897 -606.43986 582.25018 -804.18588 -1597.3839 -599.40897 0 978600 -599.41547 -599.41547 58.133706 45.431799 66.609003 62.360315 -599.41547 0 978700 -599.41872 -599.41872 -68.578198 -77.474254 -77.164867 -51.095473 -599.41872 0 978800 -599.41878 -599.41878 -2.3221383 3.9537999 -3.3548224 -7.5653924 -599.41878 0 978900 -599.41878 -599.41878 -1.7239091 1.4306948 -6.7063232 0.10390104 -599.41878 0 979000 -599.41878 -599.41878 -0.23953295 -1.5679676 0.87253818 -0.023169384 -599.41878 0 979100 -599.41878 -599.41878 0.58581864 0.48812557 0.52071812 0.74861224 -599.41878 0 979195 -599.41878 -599.41878 -0.010130854 -0.057998935 -0.0037934902 0.031399865 -599.41878 0 Loop time of 1.35252 on 1 procs for 603 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.408972105 -599.418781757 -599.418781757 Force two-norm initial, final = 3.25846 0.000124836 Force max component initial, final = 2.70436 9.81532e-05 Final line search alpha, max atom move = 1 9.81532e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95587 | 0.95587 | 0.95587 | 0.0 | 70.67 Neigh | 0.24181 | 0.24181 | 0.24181 | 0.0 | 17.88 Comm | 0.049214 | 0.049214 | 0.049214 | 0.0 | 3.64 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.1047 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 224 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979195 -599.59978 -599.59978 -537.99196 720.57381 -926.30793 -1408.2418 -599.59978 0 979200 -599.60482 -599.60482 358.73448 1369.9014 -434.411 140.71308 -599.60482 0 979300 -599.60794 -599.60794 -31.630026 -64.2953 -33.142463 2.5476848 -599.60794 0 979400 -599.608 -599.608 -8.245328 -6.745 12.274018 -30.265002 -599.608 0 979500 -599.608 -599.608 -0.037961417 0.14998453 0.12116191 -0.38503069 -599.608 0 979600 -599.608 -599.608 0.088209783 0.20759609 0.11401594 -0.056982689 -599.608 0 979630 -599.608 -599.608 0.14319686 0.12379006 0.06760297 0.23819754 -599.608 0 Loop time of 0.960755 on 1 procs for 435 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.599780817 -599.608000459 -599.608000459 Force two-norm initial, final = 3.16704 0.000497234 Force max component initial, final = 2.3836 0.000403196 Final line search alpha, max atom move = 1 0.000403196 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67927 | 0.67927 | 0.67927 | 0.0 | 70.70 Neigh | 0.141 | 0.141 | 0.141 | 0.0 | 14.68 Comm | 0.032295 | 0.032295 | 0.032295 | 0.0 | 3.36 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.05 Other | | 0.1076 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979630 -599.7294 -599.7294 -353.61346 874.84472 -998.45936 -937.22575 -599.7294 0 979700 -599.73317 -599.73317 34.792856 85.82167 17.498626 1.0582715 -599.73317 0 979800 -599.7333 -599.7333 0.805705 0.66590457 0.85697065 0.89423977 -599.7333 0 979900 -599.7333 -599.7333 0.079707889 0.050551272 0.11233366 0.076238738 -599.7333 0 980000 -599.7333 -599.7333 -0.0079520924 -1.1060499 0.66321735 0.41897628 -599.7333 0 980100 -599.7333 -599.7333 0.22668727 0.49638221 0.18872172 -0.0050421103 -599.7333 0 980200 -599.7333 -599.7333 0.058048655 0.086452647 0.018655662 0.069037657 -599.7333 0 980234 -599.7333 -599.7333 -0.0052744235 0.032041765 0.014226978 -0.062092014 -599.7333 0 Loop time of 1.13293 on 1 procs for 604 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.729395392 -599.733300198 -599.733300198 Force two-norm initial, final = 2.78266 0.000210818 Force max component initial, final = 1.68966 0.000105081 Final line search alpha, max atom move = 1 0.000105081 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8383 | 0.8383 | 0.8383 | 0.0 | 73.99 Neigh | 0.14681 | 0.14681 | 0.14681 | 0.0 | 12.96 Comm | 0.041632 | 0.041632 | 0.041632 | 0.0 | 3.67 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.1053 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980234 -599.74023 -599.74023 -19.937734 995.3948 -1001.7217 -53.486339 -599.74023 0 980300 -599.74071 -599.74071 0.29132861 0.040573535 -0.13027739 0.96368969 -599.74071 0 980400 -599.74071 -599.74071 -0.0040870026 0.022006727 -0.019370211 -0.014897524 -599.74071 0 980500 -599.74071 -599.74071 0.04003696 0.16004245 -0.036070736 -0.0038608371 -599.74071 0 980576 -599.74071 -599.74071 -0.01702474 -0.013780864 -0.025341664 -0.011951694 -599.74071 0 Loop time of 0.542284 on 1 procs for 342 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.740234178 -599.740708231 -599.740708231 Force two-norm initial, final = 2.39132 7.63984e-05 Force max component initial, final = 1.69497 4.28908e-05 Final line search alpha, max atom move = 1 4.28908e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44892 | 0.44892 | 0.44892 | 0.0 | 82.78 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.19 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.54 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.07 Other | | 0.05642 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980576 -599.5839 -599.5839 451.93717 1054.3421 -914.41156 1215.881 -599.5839 0 980600 -599.58908 -599.58908 -176.48798 8.7406925 -210.7387 -327.46594 -599.58908 0 980700 -599.58975 -599.58975 -11.409598 4.470839 -37.586896 -1.1127368 -599.58975 0 980800 -599.58976 -599.58976 -0.17124379 3.7646613 -1.3617989 -2.9165938 -599.58976 0 980900 -599.58976 -599.58976 -0.7475364 -3.8515044 6.0761257 -4.4672306 -599.58976 0 981000 -599.58976 -599.58976 0.18775735 0.32237517 0.11687599 0.12402089 -599.58976 0 981100 -599.58976 -599.58976 -0.00036753197 0.0019949008 -0.00071270599 -0.0023847908 -599.58976 0 981200 -599.58976 -599.58976 -3.1936128e-05 0.00053419322 -0.0020226388 0.0013926372 -599.58976 0 981300 -599.58976 -599.58976 -1.8833182e-06 4.5509305e-06 3.8813095e-06 -1.4082195e-05 -599.58976 0 981396 -599.58976 -599.58976 2.4393152e-07 1.9220529e-07 4.7773978e-07 6.1849477e-08 -599.58976 0 Loop time of 1.60071 on 1 procs for 820 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.583896471 -599.589762524 -599.589762524 Force two-norm initial, final = 3.18063 9.04052e-10 Force max component initial, final = 2.05732 8.08695e-10 Final line search alpha, max atom move = 1 8.08695e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 73.89 Neigh | 0.17226 | 0.17226 | 0.17226 | 0.0 | 10.76 Comm | 0.067547 | 0.067547 | 0.067547 | 0.0 | 4.22 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.177 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981396 -599.2529 -599.2529 975.91702 1018.8725 -742.56507 2651.4436 -599.2529 0 981400 -599.25761 -599.25761 -1763.9261 -2665.2015 -3056.3226 429.74566 -599.25761 0 981500 -599.27753 -599.27753 -14.99741 19.629266 -54.740777 -9.8807174 -599.27753 0 981600 -599.27757 -599.27757 -0.0087021903 -1.4538118 -0.49664757 1.9243528 -599.27757 0 981700 -599.27758 -599.27758 0.26359139 0.95227377 -1.4731233 1.3116236 -599.27758 0 981800 -599.27758 -599.27758 -0.55338639 -0.68372612 -0.79744491 -0.17898814 -599.27758 0 981900 -599.27758 -599.27758 0.0052441044 -0.034298639 -0.087369957 0.13740091 -599.27758 0 982000 -599.27758 -599.27758 -0.041084398 -0.5278648 0.24184406 0.16276754 -599.27758 0 982100 -599.27758 -599.27758 -0.019357232 -0.48294725 0.76844895 -0.34357339 -599.27758 0 982200 -599.27758 -599.27758 -0.07662557 -0.045051975 -0.11706245 -0.067762285 -599.27758 0 982300 -599.27758 -599.27758 0.0043412578 0.022607062 0.023477208 -0.033060496 -599.27758 0 982400 -599.27758 -599.27758 0.0073514321 0.0078312872 0.008691673 0.0055313361 -599.27758 0 982500 -599.27758 -599.27758 -0.0010942826 -0.0016919393 -0.0045199954 0.0029290868 -599.27758 0 982600 -599.27758 -599.27758 -3.9001516e-08 -4.6613897e-08 -2.9497953e-08 -4.0892697e-08 -599.27758 0 982623 -599.27758 -599.27758 1.1478969e-07 1.8755817e-07 4.21401e-08 1.146708e-07 -599.27758 0 Loop time of 3.35562 on 1 procs for 1227 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.252899565 -599.277581314 -599.277581314 Force two-norm initial, final = 5.11194 3.79324e-10 Force max component initial, final = 4.48703 3.17475e-10 Final line search alpha, max atom move = 1 3.17475e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5801 | 2.5801 | 2.5801 | 0.0 | 76.89 Neigh | 0.27266 | 0.27266 | 0.27266 | 0.0 | 8.13 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 4.33 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.04 Other | | 0.3559 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 208 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982623 -598.79265 -598.79265 1401.6535 846.55879 -546.54761 3904.9494 -598.79265 0 982700 -598.84215 -598.84215 -16.582076 -15.298231 -17.368419 -17.079576 -598.84215 0 982800 -598.84264 -598.84264 -5.1726837 -4.5819319 -7.6994933 -3.2366258 -598.84264 0 982900 -598.84268 -598.84268 -9.172076 -5.1071839 -18.237472 -4.1715721 -598.84268 0 983000 -598.84268 -598.84268 12.798102 0.30809435 18.990958 19.095254 -598.84268 0 983100 -598.84268 -598.84268 0.12937972 0.3113646 0.096440465 -0.019665917 -598.84268 0 983200 -598.84268 -598.84268 0.2641798 0.24192675 0.2110667 0.33954595 -598.84268 0 983300 -598.84268 -598.84268 -0.11774061 -0.092147225 -0.14422516 -0.11684945 -598.84268 0 983400 -598.84268 -598.84268 -0.0029120879 -0.0041715972 -0.0017933763 -0.0027712901 -598.84268 0 983500 -598.84268 -598.84268 -0.00034311782 -0.00025538581 -0.00044144123 -0.00033252643 -598.84268 0 983563 -598.84268 -598.84268 -1.9122239e-06 -2.2399041e-06 -1.6423399e-06 -1.8544276e-06 -598.84268 0 Loop time of 2.10632 on 1 procs for 940 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.792646244 -598.842679642 -598.842679642 Force two-norm initial, final = 7.04833 8.02596e-09 Force max component initial, final = 6.6105 3.79371e-09 Final line search alpha, max atom move = 1 3.79371e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 69.76 Neigh | 0.34564 | 0.34564 | 0.34564 | 0.0 | 16.41 Comm | 0.078748 | 0.078748 | 0.078748 | 0.0 | 3.74 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.2113 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 208 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983563 -598.27426 -598.27426 1655.7691 613.82606 -361.26384 4714.7452 -598.27426 0 983600 -598.33805 -598.33805 -417.8828 12.622771 -980.10522 -286.16595 -598.33805 0 983700 -598.34269 -598.34269 -9.1971202 -3.1134091 -1.6883084 -22.789643 -598.34269 0 983800 -598.34299 -598.34299 1.6673787 5.6028269 3.0750077 -3.6756985 -598.34299 0 983900 -598.34299 -598.34299 -0.051453169 -0.76089872 1.9877697 -1.3812305 -598.34299 0 984000 -598.343 -598.343 0.036717026 0.055336113 0.021928287 0.032886678 -598.343 0 984100 -598.343 -598.343 0.0033569487 0.002149497 0.0069803045 0.00094104464 -598.343 0 984200 -598.343 -598.343 7.2543116e-06 -6.1867907e-05 -3.7866328e-05 0.00012149717 -598.343 0 984300 -598.343 -598.343 -2.3720907e-05 1.0633847e-05 -5.7052862e-05 -2.4743705e-05 -598.343 0 984396 -598.343 -598.343 7.6401845e-09 -1.0236537e-09 7.4048394e-10 2.3203723e-08 -598.343 0 Loop time of 1.56314 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.274263984 -598.342996116 -598.342996116 Force two-norm initial, final = 8.34052 4.73134e-11 Force max component initial, final = 7.98521 3.92947e-11 Final line search alpha, max atom move = 1 3.92947e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 71.21 Neigh | 0.24336 | 0.24336 | 0.24336 | 0.0 | 15.57 Comm | 0.061586 | 0.061586 | 0.061586 | 0.0 | 3.94 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1439 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 225 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984396 -597.75517 -597.75517 1747.5933 396.32565 -215.7339 5062.1881 -597.75517 0 984400 -597.77356 -597.77356 -3318.3948 -5522.9188 -5819.5282 1387.2628 -597.77356 0 984500 -597.83064 -597.83064 11.101571 11.954192 0.80426246 20.546258 -597.83064 0 984600 -597.83109 -597.83109 -2.5710973 -6.0516078 -3.1793141 1.5176301 -597.83109 0 984700 -597.83111 -597.83111 -0.21351138 -1.5019735 0.5596821 0.30175729 -597.83111 0 984800 -597.83111 -597.83111 -0.37386786 -0.52095598 -0.12334388 -0.47730371 -597.83111 0 984900 -597.83111 -597.83111 0.013625349 0.02814312 0.015621209 -0.0028882808 -597.83111 0 985000 -597.83111 -597.83111 -0.035153153 -0.044457295 -0.0046527916 -0.056349374 -597.83111 0 985100 -597.83111 -597.83111 -0.0044683396 0.062925845 -0.028159718 -0.048171146 -597.83111 0 985200 -597.83111 -597.83111 -0.020391552 -0.020484632 -0.025399381 -0.015290643 -597.83111 0 985300 -597.83111 -597.83111 -5.5878703e-05 -0.00037635928 -0.0008982403 0.0011069635 -597.83111 0 985400 -597.83111 -597.83111 -2.5581178e-05 -7.3583102e-05 2.9587605e-06 -6.119192e-06 -597.83111 0 985500 -597.83111 -597.83111 1.1992806e-08 -6.9004281e-09 -6.5099613e-08 1.0797846e-07 -597.83111 0 985600 -597.83111 -597.83111 2.5276338e-08 -1.1947774e-08 3.5647441e-08 5.2129347e-08 -597.83111 0 985657 -597.83111 -597.83111 1.563053e-08 2.3743804e-08 6.1822572e-09 1.6965528e-08 -597.83111 0 Loop time of 2.178 on 1 procs for 1261 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.755173173 -597.831112287 -597.831112287 Force two-norm initial, final = 8.88694 5.16337e-11 Force max component initial, final = 8.57865 4.02679e-11 Final line search alpha, max atom move = 1 4.02679e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 75.58 Neigh | 0.23788 | 0.23788 | 0.23788 | 0.0 | 10.92 Comm | 0.083593 | 0.083593 | 0.083593 | 0.0 | 3.84 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.07 Other | | 0.2085 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 220 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985657 -597.27077 -597.27077 1656.7253 139.23749 -123.27277 4954.2111 -597.27077 0 985700 -597.33926 -597.33926 -23.371134 -0.751785 -54.098413 -15.263203 -597.33926 0 985800 -597.34238 -597.34238 -9.3690633 -9.426271 -6.6052643 -12.075655 -597.34238 0 985900 -597.34243 -597.34243 -4.0012499 -2.3562433 -4.0275227 -5.6199838 -597.34243 0 986000 -597.34244 -597.34244 -0.8792616 -0.99544762 -1.1995572 -0.44278003 -597.34244 0 986100 -597.34244 -597.34244 0.19919174 0.31004258 0.12410374 0.16342889 -597.34244 0 986200 -597.34244 -597.34244 0.020284084 0.01398511 0.02454833 0.022318812 -597.34244 0 986300 -597.34244 -597.34244 4.3036595e-05 -9.593402e-06 6.3922802e-05 7.4780385e-05 -597.34244 0 986400 -597.34244 -597.34244 1.5853328e-06 -4.3811952e-05 5.5544829e-05 -6.976878e-06 -597.34244 0 986436 -597.34244 -597.34244 -6.2736367e-09 -7.6353796e-09 9.9130541e-09 -2.1098585e-08 -597.34244 0 Loop time of 1.46785 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.270771332 -597.342436098 -597.342436098 Force two-norm initial, final = 8.67042 4.70725e-11 Force max component initial, final = 8.40104 3.57753e-11 Final line search alpha, max atom move = 1 3.57753e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 70.04 Neigh | 0.24789 | 0.24789 | 0.24789 | 0.0 | 16.89 Comm | 0.058464 | 0.058464 | 0.058464 | 0.0 | 3.98 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.1323 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 226 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986436 -596.83457 -596.83457 1526.7538 0.068463692 -62.701827 4642.8947 -596.83457 0 986500 -596.8955 -596.8955 45.394816 -21.865031 -53.994975 212.04445 -596.8955 0 986600 -596.8967 -596.8967 -5.7284127 -10.441056 -14.751404 8.0072215 -596.8967 0 986700 -596.89672 -596.89672 -5.3859163 -14.529062 -3.4518289 1.8231417 -596.89672 0 986800 -596.89673 -596.89673 -3.6053443 -8.9063846 1.6869981 -3.5966463 -596.89673 0 986900 -596.89673 -596.89673 0.059408324 -0.051944988 0.2053481 0.024821861 -596.89673 0 987000 -596.89673 -596.89673 -0.016747304 -0.035047649 0.010343399 -0.025537661 -596.89673 0 987100 -596.89673 -596.89673 0.00029709461 0.0063954494 -0.0088711118 0.0033669461 -596.89673 0 987200 -596.89673 -596.89673 0.0001747111 2.8555122e-05 -2.8276455e-05 0.00052385465 -596.89673 0 987300 -596.89673 -596.89673 8.4455923e-09 2.730083e-08 -1.3089039e-09 -6.5514918e-10 -596.89673 0 987306 -596.89673 -596.89673 9.8689067e-08 3.7613947e-08 2.5917347e-07 -7.2021361e-10 -596.89673 0 Loop time of 1.60185 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.834567217 -596.896728425 -596.896728425 Force two-norm initial, final = 8.11741 4.6686e-10 Force max component initial, final = 7.87813 4.4001e-10 Final line search alpha, max atom move = 1 4.4001e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1202 | 1.1202 | 1.1202 | 0.0 | 69.93 Neigh | 0.27574 | 0.27574 | 0.27574 | 0.0 | 17.21 Comm | 0.062882 | 0.062882 | 0.062882 | 0.0 | 3.93 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.06 Other | | 0.1418 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 257 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987306 -596.45261 -596.45261 1367.4344 -77.008863 -24.23169 4203.5437 -596.45261 0 987400 -596.50291 -596.50291 -27.058159 26.259387 -86.687697 -20.746168 -596.50291 0 987500 -596.50325 -596.50325 21.055315 10.069615 13.679826 39.416504 -596.50325 0 987600 -596.50332 -596.50332 1.4732135 1.4587299 1.1653144 1.7955962 -596.50332 0 987700 -596.50332 -596.50332 0.10774232 -0.021151196 -0.01572186 0.36010003 -596.50332 0 987800 -596.50332 -596.50332 0.23338678 0.15542228 0.77581439 -0.23107634 -596.50332 0 987900 -596.50332 -596.50332 0.4522571 0.4440875 0.092432747 0.82025105 -596.50332 0 988000 -596.50332 -596.50332 0.14026481 0.01317333 0.0380225 0.3695986 -596.50332 0 988100 -596.50332 -596.50332 0.5172302 0.84991223 0.437225 0.26455336 -596.50332 0 988200 -596.50332 -596.50332 -0.0071160461 -0.019441915 -0.039024497 0.037118274 -596.50332 0 988300 -596.50332 -596.50332 -0.01898422 0.098137482 -0.080342034 -0.074748108 -596.50332 0 988400 -596.50332 -596.50332 -0.0043044062 -0.0035268425 -0.041110649 0.031724273 -596.50332 0 988447 -596.50332 -596.50332 0.0017154255 0.0028199726 0.001040034 0.0012862698 -596.50332 0 Loop time of 2.07703 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.452610203 -596.503320153 -596.503320153 Force two-norm initial, final = 7.34634 5.97535e-06 Force max component initial, final = 7.13701 4.79105e-06 Final line search alpha, max atom move = 1 4.79105e-06 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5352 | 1.5352 | 1.5352 | 0.0 | 73.91 Neigh | 0.26704 | 0.26704 | 0.26704 | 0.0 | 12.86 Comm | 0.0788 | 0.0788 | 0.0788 | 0.0 | 3.79 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.06 Other | | 0.1944 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 234 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988447 -596.51832 -596.51832 -46.580153 -11.00396 17.151141 -145.88764 -596.51832 0 988500 -596.51839 -596.51839 -0.085820618 1.4734644 -7.3439348 5.6130085 -596.51839 0 988600 -596.51839 -596.51839 0.16950606 0.10871208 0.29202246 0.10778365 -596.51839 0 988700 -596.51839 -596.51839 0.15714875 0.043676607 0.29558503 0.13218461 -596.51839 0 988800 -596.51839 -596.51839 0.054472817 0.73864089 0.099360483 -0.67458292 -596.51839 0 988900 -596.51839 -596.51839 -0.0012937359 -0.0050881309 0.0025307626 -0.0013238393 -596.51839 0 989000 -596.51839 -596.51839 -5.0195988e-05 -7.7560232e-05 -9.3604177e-05 2.0576446e-05 -596.51839 0 989077 -596.51839 -596.51839 5.9044832e-08 -3.1490573e-08 -1.5635066e-07 3.6497573e-07 -596.51839 0 Loop time of 1.00392 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.518318751 -596.518389425 -596.518389425 Force two-norm initial, final = 0.257226 7.75224e-10 Force max component initial, final = 0.247838 6.20033e-10 Final line search alpha, max atom move = 1 6.20033e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81452 | 0.81452 | 0.81452 | 0.0 | 81.13 Neigh | 0.05218 | 0.05218 | 0.05218 | 0.0 | 5.20 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 3.59 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.1003 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989077 -596.14055 -596.14055 1182.6303 -133.07969 -3.5466395 3684.5173 -596.14055 0 989100 -596.17586 -596.17586 95.37906 -42.559216 271.58636 57.110037 -596.17586 0 989200 -596.17937 -596.17937 -26.622144 -37.546887 -8.22317 -34.096377 -596.17937 0 989300 -596.17948 -596.17948 -0.083273088 -14.6756 12.96199 1.4637911 -596.17948 0 989400 -596.17949 -596.17949 1.4572623 -0.090769595 1.4713592 2.9911972 -596.17949 0 989500 -596.17949 -596.17949 0.049972578 0.66343244 -0.22717377 -0.28634094 -596.17949 0 989600 -596.17949 -596.17949 -0.053899911 -0.0022697277 -0.17065124 0.011221234 -596.17949 0 989700 -596.17949 -596.17949 0.056710185 0.10620566 0.0376353 0.026289595 -596.17949 0 989800 -596.17949 -596.17949 0.0031018185 0.0026838437 0.0028471247 0.0037744872 -596.17949 0 989900 -596.17949 -596.17949 -4.1219125e-06 -3.6689573e-06 -2.3122239e-06 -6.3845563e-06 -596.17949 0 989950 -596.17949 -596.17949 -6.527137e-08 -1.9308938e-07 3.2186539e-07 -3.2459012e-07 -596.17949 0 Loop time of 1.66324 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.140551126 -596.179490361 -596.179490361 Force two-norm initial, final = 6.43992 8.49474e-10 Force max component initial, final = 6.25923 5.51408e-10 Final line search alpha, max atom move = 1 5.51408e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 71.26 Neigh | 0.25844 | 0.25844 | 0.25844 | 0.0 | 15.54 Comm | 0.065085 | 0.065085 | 0.065085 | 0.0 | 3.91 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.06 Other | | 0.1532 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 225 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989950 -595.86518 -595.86518 989.28947 -170.41442 6.5633746 3131.7194 -595.86518 0 990000 -595.89195 -595.89195 -19.519621 -32.353031 28.518617 -54.724449 -595.89195 0 990100 -595.89363 -595.89363 -1.4497225 -3.8647262 0.73146643 -1.2159078 -595.89363 0 990200 -595.89365 -595.89365 1.0857962 -0.2907595 1.2634249 2.2847231 -595.89365 0 990300 -595.89366 -595.89366 1.1860726 1.1963597 0.53523396 1.8266241 -595.89366 0 990400 -595.89366 -595.89366 -0.0099089129 -0.01078057 -0.008542618 -0.010403551 -595.89366 0 990500 -595.89366 -595.89366 0.0011276421 0.0013956753 0.0014875456 0.00049970543 -595.89366 0 990598 -595.89366 -595.89366 -0.0001364789 -0.00018897174 6.6359409e-05 -0.00028682436 -595.89366 0 Loop time of 1.23121 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.865178144 -595.893658544 -595.893658544 Force two-norm initial, final = 5.47793 9.7856e-07 Force max component initial, final = 5.32288 4.87506e-07 Final line search alpha, max atom move = 1 4.87506e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87713 | 0.87713 | 0.87713 | 0.0 | 71.24 Neigh | 0.19187 | 0.19187 | 0.19187 | 0.0 | 15.58 Comm | 0.048087 | 0.048087 | 0.048087 | 0.0 | 3.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.1132 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990598 -595.63874 -595.63874 803.06054 -184.93284 3.8918613 2590.2226 -595.63874 0 990600 -595.64002 -595.64002 28.136364 211.87602 202.74359 -330.21052 -595.64002 0 990700 -595.65836 -595.65836 59.407948 67.955628 108.72392 1.5442977 -595.65836 0 990800 -595.65846 -595.65846 -2.0348504 -0.13189639 -1.8487383 -4.1239165 -595.65846 0 990900 -595.65846 -595.65846 -2.5292619 -5.5698513 6.4166388 -8.4345732 -595.65846 0 991000 -595.65846 -595.65846 0.48406073 -2.2434846 2.4279893 1.2676775 -595.65846 0 991100 -595.65846 -595.65846 -0.25502354 -0.43450996 -0.13199923 -0.19856143 -595.65846 0 991200 -595.65846 -595.65846 -0.15023899 -0.11730838 -0.27974283 -0.053665771 -595.65846 0 991300 -595.65846 -595.65846 -0.081789036 -0.093819705 -0.062904599 -0.088642802 -595.65846 0 991400 -595.65846 -595.65846 0.00012491528 0.00012106775 3.9163116e-05 0.00021451498 -595.65846 0 991500 -595.65846 -595.65846 9.5306267e-07 -1.0836929e-05 5.6283829e-06 8.067734e-06 -595.65846 0 991600 -595.65846 -595.65846 1.2165208e-08 8.8281083e-09 1.5244428e-08 1.2423088e-08 -595.65846 0 991602 -595.65846 -595.65846 4.7008257e-08 1.9961433e-08 8.6320646e-08 3.4742692e-08 -595.65846 0 Loop time of 1.83937 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.638743372 -595.658462969 -595.658462969 Force two-norm initial, final = 4.53497 1.62399e-10 Force max component initial, final = 4.40448 1.46831e-10 Final line search alpha, max atom move = 1 1.46831e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 74.40 Neigh | 0.22242 | 0.22242 | 0.22242 | 0.0 | 12.09 Comm | 0.070607 | 0.070607 | 0.070607 | 0.0 | 3.84 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.06 Other | | 0.1763 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 202 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991602 -595.45864 -595.45864 640.13714 -166.05967 17.757152 2068.714 -595.45864 0 991700 -595.47127 -595.47127 -71.177074 -94.350856 -98.184721 -20.995646 -595.47127 0 991800 -595.47138 -595.47138 1.6728007 4.9985731 0.70273452 -0.68290561 -595.47138 0 991900 -595.47138 -595.47138 4.126391 4.2092103 4.847819 3.3221438 -595.47138 0 992000 -595.47138 -595.47138 0.024194425 0.03036515 0.093851419 -0.051633294 -595.47138 0 992100 -595.47138 -595.47138 0.01964226 0.021444824 0.039022197 -0.0015402417 -595.47138 0 992200 -595.47138 -595.47138 0.0015735693 0.0031778634 -0.0018998152 0.0034426596 -595.47138 0 992300 -595.47138 -595.47138 0.00071374134 0.00257401 0.0036153421 -0.004048128 -595.47138 0 992400 -595.47138 -595.47138 -3.9028633e-07 -2.6638222e-07 -5.9917059e-07 -3.0530617e-07 -595.47138 0 992432 -595.47138 -595.47138 -2.208342e-07 3.1772364e-07 -7.5316516e-07 -2.2706108e-07 -595.47138 0 Loop time of 1.52388 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.458638186 -595.471383443 -595.471383443 Force two-norm initial, final = 3.62404 1.55001e-09 Force max component initial, final = 3.51902 1.28154e-09 Final line search alpha, max atom move = 1 1.28154e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.13 | 1.13 | 1.13 | 0.0 | 74.15 Neigh | 0.18838 | 0.18838 | 0.18838 | 0.0 | 12.36 Comm | 0.058986 | 0.058986 | 0.058986 | 0.0 | 3.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.1454 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992432 -595.32225 -595.32225 486.77329 -123.23111 14.33933 1569.2117 -595.32225 0 992500 -595.32949 -595.32949 65.138734 55.887124 31.206565 108.32251 -595.32949 0 992600 -595.32967 -595.32967 -4.0010351 6.472696 2.6028822 -21.078683 -595.32967 0 992700 -595.32967 -595.32967 -0.48400948 -1.3721772 -0.083877671 0.0040264772 -595.32967 0 992800 -595.32967 -595.32967 -0.61333666 -0.61066142 -0.52273452 -0.70661403 -595.32967 0 992900 -595.32967 -595.32967 0.12347518 0.13179727 -0.21555723 0.4541855 -595.32967 0 993000 -595.32967 -595.32967 0.022663298 0.027386582 -0.010433199 0.051036512 -595.32967 0 993100 -595.32967 -595.32967 0.019269839 0.022758781 -0.018931945 0.053982679 -595.32967 0 993200 -595.32967 -595.32967 0.00028348058 0.0039333301 0.0026408525 -0.0057237409 -595.32967 0 993300 -595.32967 -595.32967 1.0115994e-05 2.2888152e-06 1.7152525e-05 1.0906641e-05 -595.32967 0 993324 -595.32967 -595.32967 5.9241408e-07 1.5104924e-06 1.2848873e-06 -1.0181375e-06 -595.32967 0 Loop time of 1.61698 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.322247597 -595.329672888 -595.329672888 Force two-norm initial, final = 2.74825 6.21127e-09 Force max component initial, final = 2.67016 2.57091e-09 Final line search alpha, max atom move = 1 2.57091e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 74.82 Neigh | 0.18686 | 0.18686 | 0.18686 | 0.0 | 11.56 Comm | 0.061861 | 0.061861 | 0.061861 | 0.0 | 3.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.06 Other | | 0.1572 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993324 -595.22763 -595.22763 321.90815 -106.41153 0.99897321 1071.137 -595.22763 0 993400 -595.23115 -595.23115 -77.177656 -112.75497 -96.793248 -21.984746 -595.23115 0 993500 -595.23119 -595.23119 -2.2393279 -0.70872239 -3.7611917 -2.2480694 -595.23119 0 993600 -595.23119 -595.23119 0.43787483 0.10931057 0.95505404 0.24925988 -595.23119 0 993615 -595.23119 -595.23119 0.12419374 0.17950905 -0.022566929 0.21563909 -595.23119 0 Loop time of 0.566822 on 1 procs for 291 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.227625407 -595.231192344 -595.231192344 Force two-norm initial, final = 1.88004 0.000528545 Force max component initial, final = 1.82308 0.000367019 Final line search alpha, max atom move = 1 0.000367019 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38261 | 0.38261 | 0.38261 | 0.0 | 67.50 Neigh | 0.11175 | 0.11175 | 0.11175 | 0.0 | 19.71 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 4.02 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.06 Other | | 0.04926 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993615 -595.17364 -595.17364 178.24188 -60.206217 -7.7875322 602.71938 -595.17364 0 993700 -595.17478 -595.17478 0.48433396 8.4152237 -9.8971784 2.9349566 -595.17478 0 993800 -595.17481 -595.17481 -0.14618679 0.449566 0.2626548 -1.1507812 -595.17481 0 993900 -595.17481 -595.17481 0.096467463 -0.18682759 0.9464895 -0.47025952 -595.17481 0 994000 -595.17481 -595.17481 0.0030169643 -0.081413176 0.067052876 0.023411193 -595.17481 0 994100 -595.17481 -595.17481 -8.602006e-06 -6.4117331e-05 -9.1261197e-05 0.00012957251 -595.17481 0 994200 -595.17481 -595.17481 -1.274236e-07 6.907227e-07 -5.6228796e-07 -5.1070554e-07 -595.17481 0 994249 -595.17481 -595.17481 2.682949e-08 7.4628673e-08 4.0342938e-08 -3.4483142e-08 -595.17481 0 Loop time of 1.15678 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.173640058 -595.174807476 -595.174807476 Force two-norm initial, final = 1.05868 1.78956e-10 Force max component initial, final = 1.026 1.27052e-10 Final line search alpha, max atom move = 1 1.27052e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86024 | 0.86024 | 0.86024 | 0.0 | 74.37 Neigh | 0.14184 | 0.14184 | 0.14184 | 0.0 | 12.26 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 3.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1101 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994249 -595.15923 -595.15923 57.402915 4.3254712 -5.438812 173.32209 -595.15923 0 994300 -595.15932 -595.15932 -1.0893325 -0.26540937 -1.5401797 -1.4624085 -595.15932 0 994400 -595.15932 -595.15932 -0.0088115086 -0.0019547495 -0.091875792 0.067396015 -595.15932 0 994500 -595.15932 -595.15932 -0.025966389 -0.004647238 0.019150749 -0.092402678 -595.15932 0 994600 -595.15932 -595.15932 -0.017442017 -0.029674691 -0.015067893 -0.0075834675 -595.15932 0 994700 -595.15932 -595.15932 -7.7511428e-05 7.6535344e-05 -0.0001925744 -0.00011649523 -595.15932 0 994800 -595.15932 -595.15932 -3.1612655e-09 -1.6215939e-08 2.9110672e-09 3.8210758e-09 -595.15932 0 994802 -595.15932 -595.15932 1.8446446e-08 1.8182238e-08 1.532437e-08 2.183273e-08 -595.15932 0 Loop time of 0.933012 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.159230166 -595.159323434 -595.159323434 Force two-norm initial, final = 0.302615 5.62462e-11 Force max component initial, final = 0.295071 3.71691e-11 Final line search alpha, max atom move = 1 3.71691e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7452 | 0.7452 | 0.7452 | 0.0 | 79.87 Neigh | 0.058826 | 0.058826 | 0.058826 | 0.0 | 6.30 Comm | 0.033745 | 0.033745 | 0.033745 | 0.0 | 3.62 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.07 Other | | 0.09445 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994802 -595.18402 -595.18402 -81.790964 23.071942 -1.3150548 -267.12978 -595.18402 0 994900 -595.18425 -595.18425 2.473098 0.31957865 3.5660671 3.5336482 -595.18425 0 995000 -595.18426 -595.18426 -0.17242884 -0.6698499 -0.26785641 0.42041977 -595.18426 0 995100 -595.18426 -595.18426 -0.030081306 0.032990987 -0.31001846 0.18678356 -595.18426 0 995200 -595.18426 -595.18426 -8.3338898e-05 -0.00018055203 -5.2158259e-05 -1.7306407e-05 -595.18426 0 995300 -595.18426 -595.18426 2.9085487e-07 3.1258804e-07 2.7165612e-07 2.8832044e-07 -595.18426 0 995391 -595.18426 -595.18426 -2.2591457e-08 -2.60168e-08 -3.3452965e-08 -8.3046062e-09 -595.18426 0 Loop time of 1.0205 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.184024784 -595.184255098 -595.184255098 Force two-norm initial, final = 0.468078 1.21717e-10 Force max component initial, final = 0.454786 5.69512e-11 Final line search alpha, max atom move = 1 5.69512e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79321 | 0.79321 | 0.79321 | 0.0 | 77.73 Neigh | 0.08751 | 0.08751 | 0.08751 | 0.0 | 8.58 Comm | 0.038215 | 0.038215 | 0.038215 | 0.0 | 3.74 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.1007 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995391 -595.24841 -595.24841 -212.6443 59.585634 -12.464594 -685.05394 -595.24841 0 995400 -595.24951 -595.24951 -47.885251 -324.19128 229.6239 -49.088378 -595.24951 0 995500 -595.24997 -595.24997 1.6971257 6.4078259 -8.6396188 7.3231701 -595.24997 0 995600 -595.24998 -595.24998 1.0709384 0.12235351 0.93239138 2.1580704 -595.24998 0 995700 -595.24998 -595.24998 0.33753443 0.78159851 0.39746697 -0.1664622 -595.24998 0 995768 -595.24998 -595.24998 0.022077298 0.0095204425 0.034626473 0.02208498 -595.24998 0 Loop time of 0.660511 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.248409768 -595.249981704 -595.249981704 Force two-norm initial, final = 1.20135 8.41859e-05 Force max component initial, final = 1.16625 5.89428e-05 Final line search alpha, max atom move = 1 5.89428e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48725 | 0.48725 | 0.48725 | 0.0 | 73.77 Neigh | 0.086558 | 0.086558 | 0.086558 | 0.0 | 13.10 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 3.83 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.06089 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995768 -595.3539 -595.3539 -334.21034 94.558796 1.8979778 -1099.0878 -595.3539 0 995800 -595.35766 -595.35766 -22.972055 60.633515 99.123896 -228.67358 -595.35766 0 995900 -595.35799 -595.35799 -17.867551 -17.435897 5.8148729 -41.981628 -595.35799 0 996000 -595.35801 -595.35801 -0.34801794 -2.5554546 0.50519196 1.0062089 -595.35801 0 996100 -595.35801 -595.35801 1.2339594 1.52665 0.89147109 1.2837572 -595.35801 0 996200 -595.35801 -595.35801 -0.51801305 -1.0862638 -0.55008154 0.082306196 -595.35801 0 996300 -595.35801 -595.35801 -0.13643642 -0.26208693 -0.15302012 0.0057977738 -595.35801 0 996400 -595.35801 -595.35801 -0.10646309 -0.15942733 -0.15334594 -0.0066160135 -595.35801 0 996500 -595.35801 -595.35801 0.076072856 0.35136386 -0.067500546 -0.055644742 -595.35801 0 996600 -595.35801 -595.35801 0.0024613857 -0.0090614054 0.063564029 -0.047118467 -595.35801 0 996677 -595.35801 -595.35801 -0.0011133886 -0.00091868674 -0.005424943 0.0030034641 -595.35801 0 Loop time of 1.57766 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.353895552 -595.358007635 -595.358007635 Force two-norm initial, final = 1.92683 1.07278e-05 Force max component initial, final = 1.87089 9.23295e-06 Final line search alpha, max atom move = 1 9.23295e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 76.57 Neigh | 0.15576 | 0.15576 | 0.15576 | 0.0 | 9.87 Comm | 0.059737 | 0.059737 | 0.059737 | 0.0 | 3.79 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.07 Other | | 0.1528 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51808 ave 51808 max 51808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51808 Ave neighs/atom = 446.621 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996677 -595.50183 -595.50183 -481.02392 111.85364 -25.610584 -1529.3148 -595.50183 0 996700 -595.50879 -595.50879 -0.44543683 66.044183 -103.91342 36.532927 -595.50879 0 996800 -595.5098 -595.5098 0.36283145 -6.2450272 3.1582297 4.1752919 -595.5098 0 996900 -595.50982 -595.50982 -2.3724431 -2.5004905 -2.8805597 -1.7362792 -595.50982 0 997000 -595.50982 -595.50982 0.28674845 0.89702093 0.23604316 -0.27281874 -595.50982 0 997100 -595.50982 -595.50982 0.043284483 -0.015899365 0.16705801 -0.021305192 -595.50982 0 997200 -595.50982 -595.50982 0.0023420031 0.0086000821 -0.0024656938 0.0008916211 -595.50982 0 997300 -595.50982 -595.50982 0.00041086369 0.00095929353 -0.0012448643 0.0015181618 -595.50982 0 997400 -595.50982 -595.50982 1.1085508e-05 1.0164496e-05 1.0425912e-05 1.2666117e-05 -595.50982 0 997500 -595.50982 -595.50982 -2.5621547e-07 -3.0179552e-07 -2.6847331e-07 -1.9837757e-07 -595.50982 0 997589 -595.50982 -595.50982 -3.471122e-09 4.093187e-10 -3.4754485e-09 -7.3472363e-09 -595.50982 0 Loop time of 1.67572 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.50183214 -595.50982099 -595.50982099 Force two-norm initial, final = 2.67728 1.5786e-11 Force max component initial, final = 2.60276 1.25043e-11 Final line search alpha, max atom move = 1 1.25043e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2574 | 1.2574 | 1.2574 | 0.0 | 75.03 Neigh | 0.19123 | 0.19123 | 0.19123 | 0.0 | 11.41 Comm | 0.063715 | 0.063715 | 0.063715 | 0.0 | 3.80 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1621 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 166 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997589 -595.6944 -595.6944 -600.18365 142.23564 -13.291573 -1929.495 -595.6944 0 997600 -595.70466 -595.70466 -168.86764 -34.903954 -474.38213 2.6831644 -595.70466 0 997700 -595.70736 -595.70736 84.269761 193.6318 -26.125213 85.3027 -595.70736 0 997800 -595.70745 -595.70745 -1.6329581 -0.023085844 -2.8912509 -1.9845376 -595.70745 0 997900 -595.70745 -595.70745 0.80773389 -0.50518325 3.0159127 -0.087527744 -595.70745 0 998000 -595.70745 -595.70745 0.081087658 -1.0589166 1.0685083 0.23367122 -595.70745 0 998100 -595.70745 -595.70745 -0.19968317 -0.074756203 -0.587974 0.063680708 -595.70745 0 998200 -595.70745 -595.70745 0.12491883 -0.066733601 -0.0035417973 0.44503189 -595.70745 0 998300 -595.70745 -595.70745 0.241438 -0.01392708 0.073290191 0.6649509 -595.70745 0 998400 -595.70745 -595.70745 0.00037747484 0.050547448 -0.034015271 -0.015399752 -595.70745 0 998401 -595.70745 -595.70745 -0.0046531989 -0.0064633733 -0.010699785 0.0032035615 -595.70745 0 Loop time of 1.51522 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.694402132 -595.70744784 -595.70744784 Force two-norm initial, final = 3.37838 2.54632e-05 Force max component initial, final = 3.28299 1.82001e-05 Final line search alpha, max atom move = 1 1.82001e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 73.11 Neigh | 0.2047 | 0.2047 | 0.2047 | 0.0 | 13.51 Comm | 0.058653 | 0.058653 | 0.058653 | 0.0 | 3.87 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1429 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 177 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998401 -595.93421 -595.93421 -732.05215 143.19473 -4.6892209 -2334.662 -595.93421 0 998500 -595.95352 -595.95352 -56.623529 93.932896 -95.530699 -168.27278 -595.95352 0 998600 -595.9537 -595.9537 1.4061441 3.6940838 -1.356561 1.8809094 -595.9537 0 998700 -595.9537 -595.9537 -3.8475621 3.0576048 -12.894457 -1.7058339 -595.9537 0 998800 -595.9537 -595.9537 -0.014283338 -0.06328045 -0.49271342 0.51314385 -595.9537 0 998900 -595.9537 -595.9537 -0.11901069 -0.62781949 0.21333436 0.057453055 -595.9537 0 999000 -595.9537 -595.9537 -0.024482014 0.0067533282 -0.062716312 -0.017483059 -595.9537 0 999016 -595.9537 -595.9537 -0.005069762 -0.0028494037 -0.019448982 0.0070891003 -595.9537 0 Loop time of 1.19864 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.934212813 -595.953703116 -595.953703116 Force two-norm initial, final = 4.08449 4.31354e-05 Force max component initial, final = 3.97108 3.30696e-05 Final line search alpha, max atom move = 1 3.30696e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81541 | 0.81541 | 0.81541 | 0.0 | 68.03 Neigh | 0.23037 | 0.23037 | 0.23037 | 0.0 | 19.22 Comm | 0.048108 | 0.048108 | 0.048108 | 0.0 | 4.01 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.1039 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999016 -596.22402 -596.22402 -861.82087 140.41069 -1.5866943 -2724.2866 -596.22402 0 999100 -596.25029 -596.25029 158.01069 139.8943 220.5046 113.63318 -596.25029 0 999200 -596.2512 -596.2512 -8.9827587 -4.6583295 -11.617491 -10.672455 -596.2512 0 999300 -596.25121 -596.25121 -4.6125043 -5.0410773 -8.1772287 -0.61920699 -596.25121 0 999400 -596.25122 -596.25122 -0.6540539 -0.050728804 -0.39371506 -1.5177178 -596.25122 0 999500 -596.25122 -596.25122 -0.17683688 0.036286965 0.40064913 -0.96744673 -596.25122 0 999600 -596.25122 -596.25122 -0.10465759 -0.025472934 0.30604059 -0.59454041 -596.25122 0 999700 -596.25122 -596.25122 0.19326087 0.34749363 0.29442192 -0.06213293 -596.25122 0 999800 -596.25122 -596.25122 -0.016780435 -0.024034333 -0.071408233 0.045101262 -596.25122 0 999860 -596.25122 -596.25122 -0.018332736 -0.023137473 -0.018484748 -0.013375986 -596.25122 0 Loop time of 1.53322 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.224021705 -596.251217176 -596.251217176 Force two-norm initial, final = 4.76441 5.59188e-05 Force max component initial, final = 4.63197 3.93193e-05 Final line search alpha, max atom move = 1 3.93193e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 72.26 Neigh | 0.22658 | 0.22658 | 0.22658 | 0.0 | 14.78 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 3.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.139 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 212 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999860 -596.56597 -596.56597 -998.7425 104.22304 2.4125099 -3102.863 -596.56597 0 999900 -596.60042 -596.60042 -26.623774 -24.668302 -16.333011 -38.870009 -596.60042 0 1000000 -596.60199 -596.60199 -14.38407 -26.738812 6.3438515 -22.757248 -596.60199 0 1000100 -596.60205 -596.60205 0.7738959 4.9643184 -3.8513843 1.2087536 -596.60205 0 1000200 -596.60206 -596.60206 -3.2339995 -2.8555698 -0.93998411 -5.9064445 -596.60206 0 1000300 -596.60206 -596.60206 -0.23863376 -0.2073462 -0.62732631 0.11877123 -596.60206 0 1000400 -596.60206 -596.60206 -0.026207042 0.11505745 -0.17751141 -0.016167163 -596.60206 0 1000500 -596.60206 -596.60206 0.0036155182 0.094352399 0.056806297 -0.14031214 -596.60206 0 1000594 -596.60206 -596.60206 0.0086856779 -0.0032179478 0.021890465 0.007384516 -596.60206 0 Loop time of 1.43875 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.565970511 -596.602057665 -596.602057665 Force two-norm initial, final = 5.42307 4.1915e-05 Force max component initial, final = 5.27322 3.71848e-05 Final line search alpha, max atom move = 1 3.71848e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 70.20 Neigh | 0.24248 | 0.24248 | 0.24248 | 0.0 | 16.85 Comm | 0.056155 | 0.056155 | 0.056155 | 0.0 | 3.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.129 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000594 -596.96095 -596.96095 -1132.7719 47.857 19.799137 -3465.9718 -596.96095 0 1000600 -596.99143 -596.99143 34.713877 89.080209 -4.7405422 19.801965 -596.99143 0 1000700 -597.00612 -597.00612 -150.48934 -131.20606 -332.63248 12.370516 -597.00612 0 1000800 -597.00666 -597.00666 0.12206403 0.49629119 2.4249513 -2.5550504 -597.00666 0 1000900 -597.00669 -597.00669 1.8318335 3.4633661 -0.30300275 2.335137 -597.00669 0 1001000 -597.00669 -597.00669 -1.1110394 -3.5572035 -0.26558095 0.48966626 -597.00669 0 1001100 -597.00669 -597.00669 -1.9229826 -0.74992192 -2.389862 -2.6291638 -597.00669 0 1001200 -597.00669 -597.00669 0.072008545 -0.094177709 0.1218589 0.18834445 -597.00669 0 1001300 -597.00669 -597.00669 0.089784279 0.099096547 0.066065625 0.10419067 -597.00669 0 1001400 -597.00669 -597.00669 -0.014774756 -0.023023769 -0.0064581739 -0.014842324 -597.00669 0 1001448 -597.00669 -597.00669 2.7919308e-05 0.00071720517 -0.0011342056 0.0005007583 -597.00669 0 Loop time of 1.60163 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.960953718 -597.006691857 -597.006691857 Force two-norm initial, final = 6.05426 3.12323e-06 Force max component initial, final = 5.88722 1.92553e-06 Final line search alpha, max atom move = 1 1.92553e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 71.16 Neigh | 0.25225 | 0.25225 | 0.25225 | 0.0 | 15.75 Comm | 0.063016 | 0.063016 | 0.063016 | 0.0 | 3.93 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1454 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 231 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001448 -597.40638 -597.40638 -1234.8397 -31.861925 50.206717 -3722.864 -597.40638 0 1001500 -597.45796 -597.45796 35.692175 15.756336 161.44581 -70.125619 -597.45796 0 1001600 -597.46082 -597.46082 -7.0609476 -13.896026 6.8425072 -14.129324 -597.46082 0 1001700 -597.46093 -597.46093 -1.0010842 -1.3907772 -0.73284526 -0.87963029 -597.46093 0 1001800 -597.46094 -597.46094 -0.50585801 0.42292602 -1.2136071 -0.72689291 -597.46094 0 1001900 -597.46094 -597.46094 -0.53042478 -1.0229027 -0.39367623 -0.17469536 -597.46094 0 1002000 -597.46094 -597.46094 -0.010145076 -0.011143212 -0.012862174 -0.0064298438 -597.46094 0 1002100 -597.46094 -597.46094 -0.00017807734 -0.00022573037 -5.2458402e-05 -0.00025604326 -597.46094 0 1002200 -597.46094 -597.46094 -7.1431462e-06 -3.9447852e-06 -1.0147697e-05 -7.3369559e-06 -597.46094 0 1002247 -597.46094 -597.46094 1.5295331e-07 1.8898772e-07 1.1472177e-07 1.5515043e-07 -597.46094 0 Loop time of 1.53009 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.406377149 -597.460936343 -597.460936343 Force two-norm initial, final = 6.5069 5.06986e-10 Force max component initial, final = 6.31988 3.2059e-10 Final line search alpha, max atom move = 1 3.2059e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 71.75 Neigh | 0.23022 | 0.23022 | 0.23022 | 0.0 | 15.05 Comm | 0.059745 | 0.059745 | 0.059745 | 0.0 | 3.90 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1411 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 214 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002247 -597.89207 -597.89207 -1313.3925 -152.46673 101.46592 -3889.1768 -597.89207 0 1002300 -597.95017 -597.95017 147.0678 150.16014 19.680599 271.36267 -597.95017 0 1002400 -597.95295 -597.95295 -14.633822 -13.854415 -5.7161644 -24.330887 -597.95295 0 1002500 -597.95307 -597.95307 6.348608 22.985496 2.4183632 -6.3580352 -597.95307 0 1002600 -597.95307 -597.95307 0.26445915 4.2915027 4.7087767 -8.2069019 -597.95307 0 1002700 -597.95308 -597.95308 0.92198097 1.0004799 0.51911061 1.2463524 -597.95308 0 1002800 -597.95308 -597.95308 -0.0019132342 -0.45274097 0.36420525 0.082796013 -597.95308 0 1002863 -597.95308 -597.95308 0.0073405704 0.021453078 -0.01199978 0.012568413 -597.95308 0 Loop time of 1.23967 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.892065861 -597.953076646 -597.953076646 Force two-norm initial, final = 6.80619 5.32596e-05 Force max component initial, final = 6.59812 3.63683e-05 Final line search alpha, max atom move = 1 3.63683e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79981 | 0.79981 | 0.79981 | 0.0 | 64.52 Neigh | 0.28802 | 0.28802 | 0.28802 | 0.0 | 23.23 Comm | 0.050576 | 0.050576 | 0.050576 | 0.0 | 4.08 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.05 Other | | 0.1004 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 259 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002863 -598.39717 -598.39717 -1345.9734 -314.45707 164.29023 -3887.7535 -598.39717 0 1002900 -598.4553 -598.4553 -80.727801 -312.21079 28.218146 41.80924 -598.4553 0 1003000 -598.45902 -598.45902 -19.381114 27.875186 -57.999135 -28.019394 -598.45902 0 1003100 -598.45913 -598.45913 -1.1129573 0.84296332 2.6127719 -6.7946071 -598.45913 0 1003200 -598.45914 -598.45914 4.2436176 4.4920884 6.5168575 1.721907 -598.45914 0 1003300 -598.45914 -598.45914 -1.3568038 -0.60835372 0.050442451 -3.5125 -598.45914 0 1003400 -598.45914 -598.45914 -0.15857857 -0.23891433 -0.15902384 -0.077797526 -598.45914 0 1003500 -598.45914 -598.45914 -0.26895332 0.30477596 -0.53362472 -0.5780112 -598.45914 0 1003600 -598.45914 -598.45914 0.00044828176 -0.0047696869 -0.0039721441 0.010086676 -598.45914 0 1003700 -598.45914 -598.45914 -0.0001360303 -0.00020364419 -7.9543185e-05 -0.00012490352 -598.45914 0 1003714 -598.45914 -598.45914 -0.00015149437 -0.0002226774 -7.5323277e-05 -0.00015648243 -598.45914 0 Loop time of 1.71879 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.397172369 -598.459143179 -598.459143179 Force two-norm initial, final = 6.82493 4.82488e-07 Force max component initial, final = 6.59151 3.77263e-07 Final line search alpha, max atom move = 1 3.77263e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 67.50 Neigh | 0.33936 | 0.33936 | 0.33936 | 0.0 | 19.74 Comm | 0.068784 | 0.068784 | 0.068784 | 0.0 | 4.00 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.05 Other | | 0.1492 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 Neighbor list builds = 314 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003714 -598.88411 -598.88411 -1261.4687 -505.18665 308.69134 -3587.9108 -598.88411 0 1003800 -598.93767 -598.93767 -24.695903 -16.096973 -53.585754 -4.4049804 -598.93767 0 1003900 -598.93818 -598.93818 -13.356434 -5.4859507 -16.660648 -17.922704 -598.93818 0 1004000 -598.9382 -598.9382 -1.9138608 -4.0794533 -6.4358842 4.7737552 -598.9382 0 1004100 -598.9382 -598.9382 -0.29450902 -1.0523413 0.66267573 -0.49386146 -598.9382 0 1004200 -598.9382 -598.9382 -0.071934585 0.27732294 -0.47959583 -0.01353086 -598.9382 0 1004300 -598.9382 -598.9382 0.062184224 0.012669671 0.045897831 0.12798517 -598.9382 0 1004334 -598.9382 -598.9382 0.072140553 0.11251396 0.097069599 0.0068380978 -598.9382 0 Loop time of 1.31909 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.884108365 -598.938202565 -598.938202565 Force two-norm initial, final = 6.35791 0.000254098 Force max component initial, final = 6.07938 0.000190524 Final line search alpha, max atom move = 1 0.000190524 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86623 | 0.86623 | 0.86623 | 0.0 | 65.67 Neigh | 0.28485 | 0.28485 | 0.28485 | 0.0 | 21.59 Comm | 0.054133 | 0.054133 | 0.054133 | 0.0 | 4.10 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.113 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 256 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004334 -599.29868 -599.29868 -1081.6104 -719.51027 463.55783 -2988.8787 -599.29868 0 1004400 -599.3341 -599.3341 -281.72839 -63.588906 -228.13885 -553.45741 -599.3341 0 1004500 -599.33532 -599.33532 1.9010553 1.4923777 2.607077 1.6037112 -599.33532 0 1004600 -599.33533 -599.33533 0.51316522 4.4547985 -2.612665 -0.30263786 -599.33533 0 1004700 -599.33533 -599.33533 -0.065126735 0.030037452 0.014383546 -0.2398012 -599.33533 0 1004800 -599.33533 -599.33533 0.002216094 -0.042825452 -0.003292346 0.05276608 -599.33533 0 1004900 -599.33533 -599.33533 -7.2977321e-05 0.006485147 1.0577236e-05 -0.0067146562 -599.33533 0 1005000 -599.33533 -599.33533 1.0618979e-05 1.8282742e-05 6.3080117e-06 7.2661832e-06 -599.33533 0 1005100 -599.33533 -599.33533 -8.6232886e-07 -1.4730456e-07 -1.4262984e-06 -1.0133836e-06 -599.33533 0 1005154 -599.33533 -599.33533 -1.4998725e-08 4.3012584e-08 -3.3397934e-08 -5.4610824e-08 -599.33533 0 Loop time of 1.51327 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.298680653 -599.335334091 -599.335334091 Force two-norm initial, final = 5.4259 1.31397e-10 Force max component initial, final = 5.06154 9.24922e-11 Final line search alpha, max atom move = 1 9.24922e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 73.58 Neigh | 0.19922 | 0.19922 | 0.19922 | 0.0 | 13.17 Comm | 0.058369 | 0.058369 | 0.058369 | 0.0 | 3.86 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.141 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52079 ave 52079 max 52079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52079 Ave neighs/atom = 448.957 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005154 -599.58027 -599.58027 -753.61167 -945.5773 674.20866 -1989.4664 -599.58027 0 1005200 -599.59528 -599.59528 -14.992452 37.269766 -144.25616 62.009036 -599.59528 0 1005300 -599.59621 -599.59621 6.1831293 -32.720417 16.846083 34.423722 -599.59621 0 1005400 -599.5963 -599.5963 -8.8774313 0.57177158 -17.202506 -10.00156 -599.5963 0 1005500 -599.59631 -599.59631 2.0840018 3.9270658 3.4226938 -1.0977543 -599.59631 0 1005600 -599.59631 -599.59631 -0.24876244 -0.37759756 -0.5691425 0.20045276 -599.59631 0 1005700 -599.59631 -599.59631 -0.07887753 -0.01509288 -0.18667708 -0.034862626 -599.59631 0 1005800 -599.59631 -599.59631 -0.18637151 -0.18383787 -0.29129336 -0.083983288 -599.59631 0 1005900 -599.59631 -599.59631 -0.062235228 -0.070369471 -0.030535306 -0.085800906 -599.59631 0 1006000 -599.59631 -599.59631 0.064800021 0.1258557 0.002093403 0.066450956 -599.59631 0 1006100 -599.59631 -599.59631 0.0006489477 0.00012236909 0.0011342824 0.00069019161 -599.59631 0 1006154 -599.59631 -599.59631 5.4841634e-06 -5.4554744e-05 9.9085983e-06 6.1098636e-05 -599.59631 0 Loop time of 1.85649 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.580265594 -599.59630917 -599.59630917 Force two-norm initial, final = 3.99729 2.57434e-07 Force max component initial, final = 3.3676 1.03431e-07 Final line search alpha, max atom move = 1 1.03431e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.368 | 1.368 | 1.368 | 0.0 | 73.68 Neigh | 0.24426 | 0.24426 | 0.24426 | 0.0 | 13.16 Comm | 0.070174 | 0.070174 | 0.070174 | 0.0 | 3.78 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.07 Other | | 0.1726 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006154 -599.69062 -599.69062 -274.03942 -972.04901 882.01503 -732.08427 -599.69062 0 1006200 -599.69303 -599.69303 -37.79454 -87.014512 -19.254934 -7.1141748 -599.69303 0 1006300 -599.69314 -599.69314 -3.3018358 19.347146 -29.358096 0.10544355 -599.69314 0 1006400 -599.69314 -599.69314 0.3536512 0.42248267 0.28754635 0.3509246 -599.69314 0 1006500 -599.69314 -599.69314 0.51569897 0.25484616 1.0009065 0.29134427 -599.69314 0 1006600 -599.69314 -599.69314 0.011238945 -0.087196147 0.0089064753 0.11200651 -599.69314 0 1006700 -599.69314 -599.69314 0.0024405757 -0.001837616 0.012334461 -0.0031751181 -599.69314 0 1006800 -599.69314 -599.69314 0.069626784 0.21848865 -0.017468725 0.0078604265 -599.69314 0 1006900 -599.69314 -599.69314 -0.0011063848 -0.0010120872 0.019937921 -0.022244988 -599.69314 0 1006953 -599.69314 -599.69314 0.0025106818 0.0030337292 0.0040141996 0.00048411645 -599.69314 0 Loop time of 1.41518 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.690618162 -599.693139321 -599.693139321 Force two-norm initial, final = 2.56494 8.81365e-06 Force max component initial, final = 1.64494 6.79049e-06 Final line search alpha, max atom move = 1 6.79049e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 77.02 Neigh | 0.13477 | 0.13477 | 0.13477 | 0.0 | 9.52 Comm | 0.052197 | 0.052197 | 0.052197 | 0.0 | 3.69 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1372 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006953 -599.64023 -599.64023 152.41496 -963.42993 1008.1978 412.47697 -599.64023 0 1007000 -599.64128 -599.64128 -4.2282477 -4.0700251 -7.824639 -0.79007901 -599.64128 0 1007100 -599.64131 -599.64131 2.9226644 2.1210542 -0.75028565 7.3972248 -599.64131 0 1007200 -599.64131 -599.64131 0.065581235 -0.62146963 0.26176182 0.55645151 -599.64131 0 1007300 -599.64131 -599.64131 0.042210961 -0.0062383668 0.015661862 0.11720939 -599.64131 0 1007400 -599.64131 -599.64131 -0.01050222 -0.016328694 0.051544098 -0.066722065 -599.64131 0 1007500 -599.64131 -599.64131 -0.00012540056 8.7239155e-05 -0.00025227253 -0.0002111683 -599.64131 0 1007593 -599.64131 -599.64131 2.8849377e-06 -2.0040309e-05 1.5932797e-05 1.2762325e-05 -599.64131 0 Loop time of 1.11688 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.640226231 -599.641310611 -599.641310611 Force two-norm initial, final = 2.46783 5.05677e-08 Force max component initial, final = 1.70594 3.39207e-08 Final line search alpha, max atom move = 1 3.39207e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85212 | 0.85212 | 0.85212 | 0.0 | 76.29 Neigh | 0.11703 | 0.11703 | 0.11703 | 0.0 | 10.48 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 3.69 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1056 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007593 -599.48212 -599.48212 465.60619 -868.98661 1032.9082 1232.897 -599.48212 0 1007600 -599.48634 -599.48634 -231.33566 -291.6664 -209.48547 -192.85512 -599.48634 0 1007700 -599.48801 -599.48801 -19.63311 -10.924455 -72.909629 24.934755 -599.48801 0 1007800 -599.48807 -599.48807 -10.147488 -1.2300722 -14.576712 -14.635678 -599.48807 0 1007900 -599.48807 -599.48807 -1.9928073 -5.1173029 1.4803863 -2.3415054 -599.48807 0 1008000 -599.48807 -599.48807 -0.11336672 1.1091564 -0.87968117 -0.56957535 -599.48807 0 1008100 -599.48807 -599.48807 0.0080644181 0.0048936831 0.016366987 0.0029325841 -599.48807 0 1008200 -599.48807 -599.48807 7.5250316e-05 2.8850369e-05 0.00021262957 -1.5728995e-05 -599.48807 0 1008299 -599.48807 -599.48807 -2.7983826e-06 -2.572654e-06 -2.7786125e-06 -3.0438813e-06 -599.48807 0 Loop time of 1.31334 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.48211665 -599.488070179 -599.488070179 Force two-norm initial, final = 3.14391 8.23842e-09 Force max component initial, final = 2.08626 5.15048e-09 Final line search alpha, max atom move = 1 5.15048e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97217 | 0.97217 | 0.97217 | 0.0 | 74.02 Neigh | 0.16498 | 0.16498 | 0.16498 | 0.0 | 12.56 Comm | 0.050585 | 0.050585 | 0.050585 | 0.0 | 3.85 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.07 Other | | 0.1245 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 149 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008299 -599.27733 -599.27733 653.17096 -703.99953 981.56629 1681.9461 -599.27733 0 1008300 -599.27804 -599.27804 -484.87126 -730.54518 -299.39667 -424.67194 -599.27804 0 1008400 -599.28727 -599.28727 16.721106 -50.986708 44.03106 57.118965 -599.28727 0 1008500 -599.28741 -599.28741 0.53260855 -2.1520687 0.71391578 3.0359786 -599.28741 0 1008600 -599.28742 -599.28742 0.093286363 -2.7390608 2.1882006 0.83071923 -599.28742 0 1008700 -599.28742 -599.28742 -0.054007441 -0.1207453 -0.032461594 -0.0088154285 -599.28742 0 1008800 -599.28742 -599.28742 -0.066996462 0.18188858 -0.62284908 0.23997111 -599.28742 0 1008900 -599.28742 -599.28742 -0.0058483397 -0.008470497 -0.0049275453 -0.0041469769 -599.28742 0 1009000 -599.28742 -599.28742 -0.023112076 -0.016958185 -0.033958343 -0.018419701 -599.28742 0 1009100 -599.28742 -599.28742 -6.1649083e-07 -1.4877742e-05 -7.0174454e-06 2.0045715e-05 -599.28742 0 1009195 -599.28742 -599.28742 2.8110282e-09 1.1569632e-08 -8.7668802e-09 5.6303328e-09 -599.28742 0 Loop time of 1.61909 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.277326709 -599.287416762 -599.287416762 Force two-norm initial, final = 3.58321 2.27653e-10 Force max component initial, final = 2.84658 6.11357e-11 Final line search alpha, max atom move = 1 6.11357e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 74.23 Neigh | 0.20222 | 0.20222 | 0.20222 | 0.0 | 12.49 Comm | 0.062036 | 0.062036 | 0.062036 | 0.0 | 3.83 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.1517 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009195 -599.07094 -599.07094 679.41915 -583.34203 846.63244 1774.967 -599.07094 0 1009200 -599.07695 -599.07695 -1765.3051 -2775.1883 -831.34387 -1689.3832 -599.07695 0 1009300 -599.0816 -599.0816 15.003581 -9.5250701 33.937938 20.597875 -599.0816 0 1009400 -599.08167 -599.08167 -3.0909541 -5.7096008 -0.84017553 -2.7230858 -599.08167 0 1009500 -599.08167 -599.08167 0.21540808 0.16700919 0.25113785 0.2280772 -599.08167 0 1009600 -599.08167 -599.08167 -0.060058336 -0.2682389 0.0070925064 0.08097139 -599.08167 0 1009700 -599.08167 -599.08167 -0.21224993 0.10389028 -0.30056426 -0.44007579 -599.08167 0 1009800 -599.08167 -599.08167 0.045555341 0.12558226 0.14831419 -0.13723042 -599.08167 0 1009900 -599.08167 -599.08167 -0.035402739 -0.038605097 -0.029788217 -0.037814903 -599.08167 0 1010000 -599.08167 -599.08167 -0.0094352954 -0.014575524 -0.010701635 -0.003028727 -599.08167 0 1010100 -599.08167 -599.08167 -0.0003041075 -0.00032030792 -0.0003740679 -0.00021794667 -599.08167 0 1010200 -599.08167 -599.08167 -2.410015e-07 -6.2128012e-07 -2.2463949e-07 1.2291512e-07 -599.08167 0 1010235 -599.08167 -599.08167 1.5353962e-08 1.0750295e-07 5.9038125e-08 -1.2047919e-07 -599.08167 0 Loop time of 1.83188 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.070938183 -599.081674489 -599.081674489 Force two-norm initial, final = 3.55667 3.05167e-10 Force max component initial, final = 3.00468 2.03938e-10 Final line search alpha, max atom move = 1 2.03938e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4063 | 1.4063 | 1.4063 | 0.0 | 76.77 Neigh | 0.17666 | 0.17666 | 0.17666 | 0.0 | 9.64 Comm | 0.068848 | 0.068848 | 0.068848 | 0.0 | 3.76 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.06 Other | | 0.1787 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010235 -598.88993 -598.88993 574.51887 -462.9511 659.99834 1526.5094 -598.88993 0 1010300 -598.89795 -598.89795 -36.033986 16.709096 -74.253425 -50.55763 -598.89795 0 1010400 -598.89823 -598.89823 4.5745172 4.5163797 12.794108 -3.5869362 -598.89823 0 1010500 -598.89823 -598.89823 -4.5596925 -3.1340173 -6.2520191 -4.2930411 -598.89823 0 1010600 -598.89824 -598.89824 0.52682393 -6.0139215 3.5304874 4.0639059 -598.89824 0 1010700 -598.89824 -598.89824 -0.038682641 0.014614272 -0.13113116 0.00046896358 -598.89824 0 1010785 -598.89824 -598.89824 0.062262264 0.054540437 0.046094514 0.08615184 -598.89824 0 Loop time of 1.04309 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.889928448 -598.898235653 -598.898235653 Force two-norm initial, final = 3.00171 0.000261493 Force max component initial, final = 2.58471 0.000145868 Final line search alpha, max atom move = 1 0.000145868 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75148 | 0.75148 | 0.75148 | 0.0 | 72.04 Neigh | 0.15388 | 0.15388 | 0.15388 | 0.0 | 14.75 Comm | 0.04053 | 0.04053 | 0.04053 | 0.0 | 3.89 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.09639 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010785 -598.74775 -598.74775 454.35375 -331.56563 486.53608 1208.0908 -598.74775 0 1010800 -598.75212 -598.75212 343.25806 527.18825 88.529445 414.05648 -598.75212 0 1010900 -598.75295 -598.75295 3.7145464 5.0875284 1.2300211 4.8260898 -598.75295 0 1011000 -598.75297 -598.75297 -3.1751184 -2.5486789 -3.4709602 -3.5057163 -598.75297 0 1011100 -598.75297 -598.75297 -0.11440153 0.2766024 0.076944293 -0.69675128 -598.75297 0 1011200 -598.75297 -598.75297 -0.10927468 -0.13774547 -0.083734165 -0.10634442 -598.75297 0 1011289 -598.75297 -598.75297 0.0043618757 0.0029151292 0.0077014361 0.0024690617 -598.75297 0 Loop time of 0.928852 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.747752113 -598.752966204 -598.752966204 Force two-norm initial, final = 2.33856 1.65175e-05 Force max component initial, final = 2.04598 1.30446e-05 Final line search alpha, max atom move = 1 1.30446e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67411 | 0.67411 | 0.67411 | 0.0 | 72.57 Neigh | 0.13237 | 0.13237 | 0.13237 | 0.0 | 14.25 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 3.85 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.06 Other | | 0.08588 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011289 -598.65292 -598.65292 319.17775 -198.89661 326.6421 829.78776 -598.65292 0 1011300 -598.65482 -598.65482 -61.797836 -296.51925 152.196 -41.070254 -598.65482 0 1011400 -598.65533 -598.65533 2.5386991 -9.6852283 7.9836016 9.317724 -598.65533 0 1011500 -598.65533 -598.65533 -1.1169713 0.55519162 -2.0369228 -1.8691828 -598.65533 0 1011600 -598.65533 -598.65533 -0.33258852 -0.44280217 0.09293906 -0.64790247 -598.65533 0 1011700 -598.65533 -598.65533 -0.40545737 -0.35838467 -0.18483987 -0.67314755 -598.65533 0 1011800 -598.65533 -598.65533 0.018632145 -0.084775485 -0.21124782 0.35191974 -598.65533 0 1011900 -598.65533 -598.65533 0.0091078376 -0.051400748 0.078650746 7.3514468e-05 -598.65533 0 1012000 -598.65533 -598.65533 -0.19198545 -0.25692458 -0.22239897 -0.096632788 -598.65533 0 1012100 -598.65533 -598.65533 0.014405289 0.011215026 -0.013169342 0.045170182 -598.65533 0 1012143 -598.65533 -598.65533 -0.0084006927 -0.0065458823 -0.0090751228 -0.009581073 -598.65533 0 Loop time of 1.39681 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.652923485 -598.655332217 -598.655332217 Force two-norm initial, final = 1.5891 3.49444e-05 Force max component initial, final = 1.40554 1.62287e-05 Final line search alpha, max atom move = 1 1.62287e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 80.17 Neigh | 0.084912 | 0.084912 | 0.084912 | 0.0 | 6.08 Comm | 0.050853 | 0.050853 | 0.050853 | 0.0 | 3.64 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.07 Other | | 0.1401 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012143 -598.60909 -598.60909 137.24782 -106.71607 140.81543 377.6441 -598.60909 0 1012200 -598.6096 -598.6096 -3.4183297 -2.7038164 -2.7562461 -4.7949265 -598.6096 0 1012300 -598.60962 -598.60962 -1.5456269 -0.39290293 -3.3028655 -0.94111231 -598.60962 0 1012400 -598.60962 -598.60962 0.13780391 0.24029771 -0.29795286 0.47106688 -598.60962 0 1012500 -598.60962 -598.60962 0.45152695 0.64888115 0.34519913 0.36050058 -598.60962 0 1012555 -598.60962 -598.60962 0.081735007 0.082900016 0.084414246 0.077890759 -598.60962 0 Loop time of 0.760645 on 1 procs for 412 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.609094736 -598.609620838 -598.609620838 Force two-norm initial, final = 0.726164 0.0002405 Force max component initial, final = 0.639751 0.000143009 Final line search alpha, max atom move = 1 0.000143009 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55872 | 0.55872 | 0.55872 | 0.0 | 73.45 Neigh | 0.10223 | 0.10223 | 0.10223 | 0.0 | 13.44 Comm | 0.028662 | 0.028662 | 0.028662 | 0.0 | 3.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.07 Other | | 0.07043 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012555 -598.61723 -598.61723 -26.558603 3.1346143 -23.104063 -59.70636 -598.61723 0 1012600 -598.61724 -598.61724 -0.91077161 -2.294557 -1.3665595 0.92880168 -598.61724 0 1012700 -598.61724 -598.61724 0.1610644 0.23434902 0.37005117 -0.12120699 -598.61724 0 1012800 -598.61724 -598.61724 -0.12961183 -0.10871808 -0.098078839 -0.18203859 -598.61724 0 1012900 -598.61724 -598.61724 0.054503118 0.035127837 -0.032813297 0.16119481 -598.61724 0 1012949 -598.61724 -598.61724 -0.0081004797 -0.0004315625 0.016096508 -0.039966385 -598.61724 0 Loop time of 0.675283 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.617230576 -598.61724215 -598.61724215 Force two-norm initial, final = 0.111178 7.39776e-05 Force max component initial, final = 0.101151 6.77089e-05 Final line search alpha, max atom move = 1 6.77089e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5374 | 0.5374 | 0.5374 | 0.0 | 79.58 Neigh | 0.044175 | 0.044175 | 0.044175 | 0.0 | 6.54 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 3.62 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.07 Other | | 0.06866 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012949 -598.67706 -598.67706 -188.77653 110.99621 -183.85189 -493.47392 -598.67706 0 1013000 -598.67788 -598.67788 36.893962 63.464184 37.736097 9.4816046 -598.67788 0 1013100 -598.67793 -598.67793 -3.0682267 -1.4798937 2.9540536 -10.67884 -598.67793 0 1013200 -598.67793 -598.67793 -0.063683486 0.41713706 -0.87561103 0.26742351 -598.67793 0 1013300 -598.67793 -598.67793 0.29345467 0.29345117 0.14563242 0.44128041 -598.67793 0 1013400 -598.67793 -598.67793 0.019140105 -0.025280483 0.07961257 0.0030882272 -598.67793 0 1013500 -598.67793 -598.67793 0.0024763311 0.0055264945 -0.0068687645 0.0087712634 -598.67793 0 1013600 -598.67793 -598.67793 8.1319665e-06 -1.0843294e-05 7.3915248e-05 -3.8676055e-05 -598.67793 0 1013700 -598.67793 -598.67793 7.3732227e-06 5.2069249e-06 9.1215799e-06 7.7911632e-06 -598.67793 0 1013800 -598.67793 -598.67793 -4.9524721e-08 -6.6514072e-08 -1.0811891e-08 -7.1248198e-08 -598.67793 0 1013820 -598.67793 -598.67793 -3.0589822e-08 -1.041436e-08 -8.2796822e-08 1.441716e-09 -598.67793 0 Loop time of 1.53817 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.677059134 -598.677931784 -598.677931784 Force two-norm initial, final = 0.935848 1.51243e-10 Force max component initial, final = 0.836009 1.4026e-10 Final line search alpha, max atom move = 1 1.4026e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 75.24 Neigh | 0.17476 | 0.17476 | 0.17476 | 0.0 | 11.36 Comm | 0.058304 | 0.058304 | 0.058304 | 0.0 | 3.79 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.06 Other | | 0.1465 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013820 -598.78683 -598.78683 -325.67777 247.61427 -340.47172 -884.17586 -598.78683 0 1013900 -598.78966 -598.78966 14.321728 -2.8089967 24.937754 20.836426 -598.78966 0 1014000 -598.78975 -598.78975 -6.0879416 -1.0203808 -1.2868401 -15.956604 -598.78975 0 1014100 -598.78975 -598.78975 0.33146868 0.1053487 0.38262966 0.50642769 -598.78975 0 1014200 -598.78975 -598.78975 -0.010179378 -0.0077640332 -0.027140588 0.0043664867 -598.78975 0 1014300 -598.78975 -598.78975 0.062387532 0.053038219 0.05267482 0.081449559 -598.78975 0 1014317 -598.78975 -598.78975 -0.0030046399 -0.010003247 -0.023551976 0.024541304 -598.78975 0 Loop time of 0.98483 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.786827336 -598.789749954 -598.789749954 Force two-norm initial, final = 1.70292 7.64389e-05 Force max component initial, final = 1.4978 4.1574e-05 Final line search alpha, max atom move = 1 4.1574e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67399 | 0.67399 | 0.67399 | 0.0 | 68.44 Neigh | 0.18364 | 0.18364 | 0.18364 | 0.0 | 18.65 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 4.01 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.08697 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014317 -598.94185 -598.94185 -451.32149 350.62696 -490.13182 -1214.4596 -598.94185 0 1014400 -598.94744 -598.94744 19.107543 -24.101648 74.90993 6.5143483 -598.94744 0 1014500 -598.94756 -598.94756 0.68392938 1.0231206 0.73352154 0.29514599 -598.94756 0 1014600 -598.94756 -598.94756 1.6349123 6.0931562 -0.72563602 -0.46278323 -598.94756 0 1014700 -598.94756 -598.94756 0.16042148 0.26502765 0.12446868 0.091768098 -598.94756 0 1014727 -598.94756 -598.94756 -0.00507775 -0.031114521 -0.22011129 0.23599256 -598.94756 0 Loop time of 0.832085 on 1 procs for 410 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.941851566 -598.947561272 -598.947561272 Force two-norm initial, final = 2.35823 0.000550999 Force max component initial, final = 2.05703 0.000399734 Final line search alpha, max atom move = 1 0.000399734 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56383 | 0.56383 | 0.56383 | 0.0 | 67.76 Neigh | 0.16126 | 0.16126 | 0.16126 | 0.0 | 19.38 Comm | 0.033424 | 0.033424 | 0.033424 | 0.0 | 4.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.06 Other | | 0.07296 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 143 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014727 -599.13192 -599.13192 -551.28517 453.41522 -639.25217 -1468.0186 -599.13192 0 1014800 -599.14022 -599.14022 14.978207 -43.574173 26.668723 61.84007 -599.14022 0 1014900 -599.14041 -599.14041 9.4643425 10.888434 10.854698 6.6498958 -599.14041 0 1015000 -599.14042 -599.14042 -0.1748516 -0.16408192 -0.19013626 -0.17033662 -599.14042 0 1015100 -599.14042 -599.14042 0.027539439 0.23450876 -0.19357613 0.041685691 -599.14042 0 1015200 -599.14042 -599.14042 0.014300048 -0.067570802 -0.01461782 0.12508877 -599.14042 0 1015300 -599.14042 -599.14042 0.00013307126 0.00026887413 -0.00093027489 0.0010606145 -599.14042 0 1015400 -599.14042 -599.14042 3.4970453e-05 5.9792906e-05 3.5656008e-06 4.1552851e-05 -599.14042 0 1015500 -599.14042 -599.14042 8.8081992e-08 4.2591216e-07 -5.4267854e-08 -1.0739834e-07 -599.14042 0 1015501 -599.14042 -599.14042 -1.1740271e-08 6.9183585e-10 3.3243039e-08 -6.9155689e-08 -599.14042 0 Loop time of 1.38326 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.131917208 -599.140421013 -599.140421013 Force two-norm initial, final = 2.89245 1.75844e-10 Force max component initial, final = 2.48607 1.17119e-10 Final line search alpha, max atom move = 1 1.17119e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 73.66 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 13.10 Comm | 0.053332 | 0.053332 | 0.053332 | 0.0 | 3.86 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.1288 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015501 -599.33965 -599.33965 -614.07991 566.32619 -779.12463 -1629.4413 -599.33965 0 1015600 -599.34965 -599.34965 -61.261318 -38.329505 -44.589293 -100.86516 -599.34965 0 1015700 -599.34981 -599.34981 -0.63294185 -1.0663875 -0.41706982 -0.4153682 -599.34981 0 1015800 -599.34981 -599.34981 1.2592887 3.4382312 -0.17918091 0.51881574 -599.34981 0 1015900 -599.34981 -599.34981 0.31159549 0.28534639 0.58780644 0.061633635 -599.34981 0 1016000 -599.34981 -599.34981 0.013436823 0.0078070134 -0.0047365312 0.037239985 -599.34981 0 1016033 -599.34981 -599.34981 -0.02351942 -0.035749687 0.015582473 -0.050391047 -599.34981 0 Loop time of 1.04375 on 1 procs for 532 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.339646128 -599.349809819 -599.349809819 Force two-norm initial, final = 3.28134 0.000120077 Force max component initial, final = 2.75884 8.5323e-05 Final line search alpha, max atom move = 1 8.5323e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72984 | 0.72984 | 0.72984 | 0.0 | 69.93 Neigh | 0.17742 | 0.17742 | 0.17742 | 0.0 | 17.00 Comm | 0.041346 | 0.041346 | 0.041346 | 0.0 | 3.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.06 Other | | 0.0944 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016033 -599.53572 -599.53572 -549.14219 705.92893 -896.79485 -1456.5606 -599.53572 0 1016100 -599.54417 -599.54417 -6.3285294 -0.9463463 -5.9709461 -12.068296 -599.54417 0 1016200 -599.54444 -599.54444 -3.3896408 0.62194307 -12.615187 1.824322 -599.54444 0 1016300 -599.54445 -599.54445 0.26508499 -0.77061277 0.011191631 1.5546761 -599.54445 0 1016400 -599.54445 -599.54445 0.83923428 0.12793167 1.2017119 1.1880593 -599.54445 0 1016470 -599.54445 -599.54445 0.06039214 0.12894255 0.12834934 -0.076115468 -599.54445 0 Loop time of 0.861805 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.53571527 -599.544448586 -599.544448586 Force two-norm initial, final = 3.20003 0.000355632 Force max component initial, final = 2.46556 0.000218173 Final line search alpha, max atom move = 1 0.000218173 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59115 | 0.59115 | 0.59115 | 0.0 | 68.59 Neigh | 0.15935 | 0.15935 | 0.15935 | 0.0 | 18.49 Comm | 0.034615 | 0.034615 | 0.034615 | 0.0 | 4.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.0761 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016470 -599.67398 -599.67398 -379.60406 841.56403 -971.34609 -1009.0301 -599.67398 0 1016500 -599.67805 -599.67805 23.587167 -12.295068 35.180439 47.876131 -599.67805 0 1016600 -599.67838 -599.67838 -12.583868 -21.587744 -5.0948083 -11.069052 -599.67838 0 1016700 -599.67841 -599.67841 -2.0941052 1.4764768 -4.1233173 -3.6354749 -599.67841 0 1016800 -599.67841 -599.67841 0.98463593 2.5389207 1.7857957 -1.3708086 -599.67841 0 1016900 -599.67841 -599.67841 -0.11335898 -0.35757331 -0.50855751 0.52605387 -599.67841 0 1017000 -599.67841 -599.67841 -1.5500396 -1.9480465 -0.91706774 -1.7850045 -599.67841 0 1017100 -599.67841 -599.67841 0.38794771 0.25467501 0.43378354 0.47538459 -599.67841 0 1017200 -599.67841 -599.67841 -0.035471094 0.00059243145 0.88901025 -0.99601597 -599.67841 0 1017300 -599.67841 -599.67841 0.0025917941 0.0022415837 0.0044101245 0.0011236742 -599.67841 0 1017359 -599.67841 -599.67841 -1.2445746e-05 0.00013252383 -0.00031472262 0.00014486155 -599.67841 0 Loop time of 1.49422 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.67397983 -599.678408091 -599.678408091 Force two-norm initial, final = 2.80279 6.29376e-07 Force max component initial, final = 1.70766 5.32672e-07 Final line search alpha, max atom move = 1 5.32672e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 76.51 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 10.31 Comm | 0.055362 | 0.055362 | 0.055362 | 0.0 | 3.71 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1405 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017359 -599.69728 -599.69728 -53.469203 964.98751 -975.78621 -149.60891 -599.69728 0 1017400 -599.6978 -599.6978 2.4118283 4.1532089 1.4369235 1.6453526 -599.6978 0 1017500 -599.6978 -599.6978 0.6068978 0.48690912 0.84378839 0.48999588 -599.6978 0 1017600 -599.6978 -599.6978 0.10383332 0.36660724 0.06661798 -0.12172525 -599.6978 0 1017700 -599.6978 -599.6978 0.44267269 0.51934194 0.5230416 0.28563452 -599.6978 0 1017800 -599.6978 -599.6978 0.0073067772 0.011269296 0.0029496433 0.0077013917 -599.6978 0 1017900 -599.6978 -599.6978 -7.9740033e-05 -9.4203289e-05 -0.00011674761 -2.8269201e-05 -599.6978 0 1017979 -599.6978 -599.6978 -1.7156782e-07 -1.7928066e-07 2.7865497e-07 -6.1407776e-07 -599.6978 0 Loop time of 1.05313 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.697275368 -599.697802609 -599.697802609 Force two-norm initial, final = 2.33698 1.22001e-09 Force max component initial, final = 1.65117 1.03912e-09 Final line search alpha, max atom move = 1 1.03912e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84544 | 0.84544 | 0.84544 | 0.0 | 80.28 Neigh | 0.060288 | 0.060288 | 0.060288 | 0.0 | 5.72 Comm | 0.037985 | 0.037985 | 0.037985 | 0.0 | 3.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.1086 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017979 -599.55581 -599.55581 413.28223 1029.4977 -891.04666 1101.3957 -599.55581 0 1018000 -599.56015 -599.56015 -31.945502 59.684928 49.784666 -205.3061 -599.56015 0 1018100 -599.56066 -599.56066 40.919911 48.547153 -13.206282 87.418861 -599.56066 0 1018200 -599.56068 -599.56068 -0.44248381 0.513728 -0.32420832 -1.5169711 -599.56068 0 1018300 -599.56069 -599.56069 -0.14240125 -0.30054174 0.16433763 -0.29099965 -599.56069 0 1018400 -599.56069 -599.56069 -0.065589092 -0.016431749 0.13784128 -0.31817681 -599.56069 0 1018500 -599.56069 -599.56069 -0.0061188797 -0.064376293 0.025293634 0.02072602 -599.56069 0 1018559 -599.56069 -599.56069 -0.017501816 -0.099045622 0.058487971 -0.011947796 -599.56069 0 Loop time of 1.05749 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.555813595 -599.560685435 -599.560685435 Force two-norm initial, final = 3.00544 0.000205695 Force max component initial, final = 1.86369 0.000167584 Final line search alpha, max atom move = 1 0.000167584 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7544 | 0.7544 | 0.7544 | 0.0 | 71.34 Neigh | 0.1648 | 0.1648 | 0.1648 | 0.0 | 15.58 Comm | 0.041611 | 0.041611 | 0.041611 | 0.0 | 3.93 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.09589 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018559 -599.23899 -599.23899 927.56036 981.57564 -732.79038 2533.8958 -599.23899 0 1018600 -599.25985 -599.25985 -8.7775218 109.99024 -93.989273 -42.33353 -599.25985 0 1018700 -599.26157 -599.26157 -33.735896 -63.895602 -36.442127 -0.8699578 -599.26157 0 1018800 -599.26159 -599.26159 -0.25641544 -0.58015228 -0.46084362 0.27174957 -599.26159 0 1018900 -599.26159 -599.26159 0.37746057 0.13725865 0.86488416 0.13023891 -599.26159 0 1019000 -599.26159 -599.26159 0.13911323 0.27804551 -0.0028658085 0.14216 -599.26159 0 1019100 -599.26159 -599.26159 -0.072739155 -0.068863901 -0.13988314 -0.0094704225 -599.26159 0 1019200 -599.26159 -599.26159 -0.00069349751 0.0072585054 -0.0046792649 -0.004659733 -599.26159 0 1019300 -599.26159 -599.26159 -0.0046241243 0.016119533 0.01353873 -0.043530636 -599.26159 0 1019335 -599.26159 -599.26159 0.00044093047 0.00042969098 0.00019052772 0.00070257271 -599.26159 0 Loop time of 1.39438 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.238989549 -599.261594926 -599.261594926 Force two-norm initial, final = 4.89947 3.98182e-06 Force max component initial, final = 4.28824 1.18888e-06 Final line search alpha, max atom move = 1 1.18888e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 73.14 Neigh | 0.18878 | 0.18878 | 0.18878 | 0.0 | 13.54 Comm | 0.054273 | 0.054273 | 0.054273 | 0.0 | 3.89 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.1304 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 180 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019335 -598.78941 -598.78941 1379.8538 837.3529 -530.95445 3833.1628 -598.78941 0 1019400 -598.83621 -598.83621 51.481447 10.82348 159.94912 -16.328263 -598.83621 0 1019500 -598.83701 -598.83701 3.0972735 1.9738734 13.397407 -6.07946 -598.83701 0 1019600 -598.83703 -598.83703 -4.4404417 6.545336 3.4640374 -23.330698 -598.83703 0 1019700 -598.83703 -598.83703 0.44984382 0.37758817 0.15840364 0.81353965 -598.83703 0 1019800 -598.83703 -598.83703 -0.1155592 -0.17075954 -0.19054844 0.014630384 -598.83703 0 1019900 -598.83703 -598.83703 0.13243238 0.068372729 0.17645774 0.15246667 -598.83703 0 1020000 -598.83703 -598.83703 -0.048017684 -0.11741276 -0.028474413 0.0018341215 -598.83703 0 1020100 -598.83703 -598.83703 0.008953775 0.03184167 -0.0049824979 2.153082e-06 -598.83703 0 1020200 -598.83703 -598.83703 -0.00019221023 -7.0591584e-05 -0.00049005588 -1.5983215e-05 -598.83703 0 1020269 -598.83703 -598.83703 8.2953372e-05 -1.1643073e-05 0.00011591074 0.00014459245 -598.83703 0 Loop time of 1.70115 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.78941184 -598.837030258 -598.837030258 Force two-norm initial, final = 6.91676 5.67854e-07 Force max component initial, final = 6.48908 2.44747e-07 Final line search alpha, max atom move = 1 2.44747e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 73.41 Neigh | 0.22479 | 0.22479 | 0.22479 | 0.0 | 13.21 Comm | 0.065745 | 0.065745 | 0.065745 | 0.0 | 3.86 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.07 Other | | 0.1604 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020269 -598.2774 -598.2774 1641.7141 605.58897 -351.12528 4670.6785 -598.2774 0 1020300 -598.33846 -598.33846 -777.63789 -712.15223 -513.2579 -1107.5036 -598.33846 0 1020400 -598.3444 -598.3444 -6.2409723 -4.9265191 -4.0325398 -9.7638581 -598.3444 0 1020500 -598.34453 -598.34453 2.5899717 2.7208187 5.4849494 -0.43585279 -598.34453 0 1020600 -598.34454 -598.34454 -1.8234487 -1.8932068 -3.5968996 0.019760232 -598.34454 0 1020700 -598.34454 -598.34454 -0.010698834 0.34969053 -0.39651423 0.0147272 -598.34454 0 1020800 -598.34454 -598.34454 -0.068995814 0.14782645 0.065281373 -0.42009527 -598.34454 0 1020900 -598.34454 -598.34454 0.10229166 0.41341718 0.14128027 -0.24782246 -598.34454 0 1021000 -598.34454 -598.34454 0.073306963 0.030881605 0.16407574 0.024963542 -598.34454 0 1021100 -598.34454 -598.34454 0.068245199 -0.07838337 0.11324638 0.16987259 -598.34454 0 1021200 -598.34454 -598.34454 0.19584095 0.24260656 0.042345247 0.30257104 -598.34454 0 1021300 -598.34454 -598.34454 0.074968078 0.14618167 0.06321081 0.015511751 -598.34454 0 1021400 -598.34454 -598.34454 0.022142361 -0.0061860202 -0.12403827 0.19665137 -598.34454 0 1021500 -598.34454 -598.34454 0.0007197022 -0.0092282618 0.029092284 -0.017704916 -598.34454 0 1021600 -598.34454 -598.34454 1.1094457e-06 3.120201e-06 -1.8646693e-05 1.8854829e-05 -598.34454 0 1021700 -598.34454 -598.34454 -6.0825594e-06 -6.9870064e-06 -9.1290419e-06 -2.1316299e-06 -598.34454 0 1021754 -598.34454 -598.34454 1.8231339e-07 1.3936083e-07 1.9561832e-07 2.1196103e-07 -598.34454 0 Loop time of 2.58129 on 1 procs for 1485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.277397746 -598.344540539 -598.344540539 Force two-norm initial, final = 8.25829 5.47487e-10 Force max component initial, final = 7.9106 3.5895e-10 Final line search alpha, max atom move = 1 3.5895e-10 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0212 | 2.0212 | 2.0212 | 0.0 | 78.30 Neigh | 0.19845 | 0.19845 | 0.19845 | 0.0 | 7.69 Comm | 0.096701 | 0.096701 | 0.096701 | 0.0 | 3.75 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.07 Other | | 0.2628 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021754 -597.76248 -597.76248 1721.8168 375.9962 -211.02752 5000.4818 -597.76248 0 1021800 -597.83362 -597.83362 -43.010828 -19.183523 -39.752547 -70.096416 -597.83362 0 1021900 -597.83689 -597.83689 5.4144565 -10.132866 20.945664 5.4305718 -597.83689 0 1022000 -597.83693 -597.83693 7.6993456 14.974556 3.7973032 4.3261774 -597.83693 0 1022100 -597.83694 -597.83694 -0.028043645 -0.059951066 -0.063872929 0.03969306 -597.83694 0 1022200 -597.83694 -597.83694 0.038107131 0.12930529 0.44930918 -0.46429308 -597.83694 0 1022300 -597.83694 -597.83694 0.030625628 -0.047929634 0.021215367 0.11859115 -597.83694 0 1022400 -597.83694 -597.83694 0.0071725873 0.036929104 0.00043051054 -0.015841852 -597.83694 0 1022500 -597.83694 -597.83694 -0.00014439267 -0.00016535542 -0.0014522627 0.0011844401 -597.83694 0 1022600 -597.83694 -597.83694 4.3235664e-06 1.058992e-05 4.5397562e-05 -4.3016783e-05 -597.83694 0 1022700 -597.83694 -597.83694 1.0855869e-07 1.4351458e-07 2.7706329e-08 1.5445515e-07 -597.83694 0 1022746 -597.83694 -597.83694 3.0280074e-08 4.8885297e-08 1.1465087e-08 3.0489837e-08 -597.83694 0 Loop time of 1.86071 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.762480209 -597.836941246 -597.836941246 Force two-norm initial, final = 8.77765 1.08673e-10 Force max component initial, final = 8.47407 8.29056e-11 Final line search alpha, max atom move = 1 8.29056e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3554 | 1.3554 | 1.3554 | 0.0 | 72.84 Neigh | 0.25422 | 0.25422 | 0.25422 | 0.0 | 13.66 Comm | 0.072571 | 0.072571 | 0.072571 | 0.0 | 3.90 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1771 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 220 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022746 -597.28006 -597.28006 1645.9693 133.72789 -117.77564 4921.9557 -597.28006 0 1022800 -597.34838 -597.34838 -5.8541925 -50.451495 -9.0065845 41.895502 -597.34838 0 1022900 -597.35085 -597.35085 0.46979762 -3.8265912 1.2053043 4.0306798 -597.35085 0 1023000 -597.35089 -597.35089 -3.5395791 -8.8659055 2.2717166 -4.0245486 -597.35089 0 1023100 -597.3509 -597.3509 2.8154017 4.0115663 2.1581663 2.2764727 -597.3509 0 1023200 -597.3509 -597.3509 0.32200677 0.70974735 0.49010325 -0.23383027 -597.3509 0 1023300 -597.3509 -597.3509 -0.098151603 0.02706971 -0.20424122 -0.1172833 -597.3509 0 1023400 -597.3509 -597.3509 -0.12580057 -0.037316495 -0.072657583 -0.26742764 -597.3509 0 1023500 -597.3509 -597.3509 0.095346009 0.082363118 -0.027752942 0.23142785 -597.3509 0 1023600 -597.3509 -597.3509 0.00015763995 0.0033485214 0.00030034591 -0.0031759474 -597.3509 0 1023700 -597.3509 -597.3509 7.5610275e-07 -3.9653882e-06 4.2450931e-06 1.9886033e-06 -597.3509 0 1023746 -597.3509 -597.3509 3.6807248e-07 2.8987171e-06 -4.1403406e-06 2.3458409e-06 -597.3509 0 Loop time of 1.8144 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.280058295 -597.35089621 -597.35089621 Force two-norm initial, final = 8.61364 9.63079e-09 Force max component initial, final = 8.34629 7.02494e-09 Final line search alpha, max atom move = 1 7.02494e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 73.08 Neigh | 0.24445 | 0.24445 | 0.24445 | 0.0 | 13.47 Comm | 0.071092 | 0.071092 | 0.071092 | 0.0 | 3.92 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.06 Other | | 0.1715 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 218 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023746 -596.84506 -596.84506 1525.8193 6.6744435 -55.031317 4625.8148 -596.84506 0 1023800 -596.90507 -596.90507 32.27952 44.077394 10.720766 42.0404 -596.90507 0 1023900 -596.90674 -596.90674 -36.912839 -49.820546 -7.3505013 -53.56747 -596.90674 0 1024000 -596.90678 -596.90678 -1.8301576 -1.8569386 7.5288087 -11.162343 -596.90678 0 1024100 -596.90678 -596.90678 -1.5503503 0.14604887 -4.7606506 -0.036449255 -596.90678 0 1024200 -596.90678 -596.90678 0.024606425 0.14975769 -0.36301951 0.2870811 -596.90678 0 1024300 -596.90678 -596.90678 0.0054578862 0.10151805 -0.035979027 -0.049165365 -596.90678 0 1024400 -596.90678 -596.90678 -0.0026439736 -0.0036543999 0.0035556667 -0.0078331874 -596.90678 0 1024500 -596.90678 -596.90678 1.2010776e-05 2.080359e-06 2.4640443e-05 9.311526e-06 -596.90678 0 1024600 -596.90678 -596.90678 -2.6683547e-08 2.8074922e-08 -1.0316674e-07 -4.9588273e-09 -596.90678 0 1024628 -596.90678 -596.90678 -5.0984158e-08 -1.1026753e-08 -3.3250143e-08 -1.0867558e-07 -596.90678 0 Loop time of 1.56198 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.845059273 -596.90677971 -596.90677971 Force two-norm initial, final = 8.0872 2.75586e-10 Force max component initial, final = 7.84907 1.84393e-10 Final line search alpha, max atom move = 1 1.84393e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 72.95 Neigh | 0.21681 | 0.21681 | 0.21681 | 0.0 | 13.88 Comm | 0.06023 | 0.06023 | 0.06023 | 0.0 | 3.86 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.06 Other | | 0.1443 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 204 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024628 -596.46373 -596.46373 1363.4248 -79.493493 -20.202137 4189.9701 -596.46373 0 1024700 -596.5125 -596.5125 16.266474 -15.689987 42.610986 21.878425 -596.5125 0 1024800 -596.51413 -596.51413 -10.025724 -6.2554201 1.7198254 -25.541576 -596.51413 0 1024900 -596.51415 -596.51415 -0.29525201 -24.723524 10.004052 13.833716 -596.51415 0 1025000 -596.51415 -596.51415 0.12033749 0.14893385 0.07651798 0.13556064 -596.51415 0 1025064 -596.51415 -596.51415 0.0098060472 0.015203897 -0.0098083993 0.024022644 -596.51415 0 Loop time of 0.944384 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.463726998 -596.514152508 -596.514152508 Force two-norm initial, final = 7.32271 0.000103767 Force max component initial, final = 7.11386 4.07856e-05 Final line search alpha, max atom move = 1 4.07856e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57672 | 0.57672 | 0.57672 | 0.0 | 61.07 Neigh | 0.25384 | 0.25384 | 0.25384 | 0.0 | 26.88 Comm | 0.039279 | 0.039279 | 0.039279 | 0.0 | 4.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.05 Other | | 0.07395 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 231 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025064 -596.54386 -596.54386 -92.41509 -21.726834 33.863691 -289.38213 -596.54386 0 1025100 -596.54412 -596.54412 -19.885854 17.760981 -53.320966 -24.097578 -596.54412 0 1025200 -596.54414 -596.54414 0.21727359 1.1836874 0.82252529 -1.3543919 -596.54414 0 1025300 -596.54414 -596.54414 0.11765489 -0.35840406 0.93087787 -0.21950913 -596.54414 0 1025400 -596.54414 -596.54414 0.032827765 0.18064566 0.074151581 -0.15631394 -596.54414 0 1025500 -596.54414 -596.54414 0.0030212447 0.0028315351 0.0029177306 0.0033144685 -596.54414 0 1025600 -596.54414 -596.54414 6.7013376e-05 -0.0013361063 -0.00025565713 0.0017928036 -596.54414 0 1025601 -596.54414 -596.54414 -1.0764396e-05 -0.00014444891 0.00020861809 -9.646237e-05 -596.54414 0 Loop time of 0.936536 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.543861627 -596.544141525 -596.544141525 Force two-norm initial, final = 0.510195 5.69892e-07 Force max component initial, final = 0.491604 3.54384e-07 Final line search alpha, max atom move = 1 3.54384e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72412 | 0.72412 | 0.72412 | 0.0 | 77.32 Neigh | 0.084691 | 0.084691 | 0.084691 | 0.0 | 9.04 Comm | 0.034408 | 0.034408 | 0.034408 | 0.0 | 3.67 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.07 Other | | 0.09255 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025601 -596.16692 -596.16692 1176.5128 -138.89826 -2.4812968 3670.918 -596.16692 0 1025700 -596.20538 -596.20538 -34.169405 18.114231 68.051896 -188.67434 -596.20538 0 1025800 -596.20563 -596.20563 1.9785708 5.1187291 -6.8881017 7.705085 -596.20563 0 1025900 -596.20564 -596.20564 -2.2932443 -2.2893241 -1.0510454 -3.5393634 -596.20564 0 1026000 -596.20564 -596.20564 0.18978133 0.18945418 0.17905282 0.20083699 -596.20564 0 1026100 -596.20564 -596.20564 0.024451753 -0.0037940368 0.030700667 0.046448629 -596.20564 0 1026200 -596.20564 -596.20564 -0.00083124798 0.0055218676 -0.0058269958 -0.0021886157 -596.20564 0 1026300 -596.20564 -596.20564 -0.0011059752 -0.0019534259 -0.00015469037 -0.0012098092 -596.20564 0 1026340 -596.20564 -596.20564 0.00029596766 0.00029035668 0.00030291406 0.00029463223 -596.20564 0 Loop time of 1.3707 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.16692475 -596.205640573 -596.205640573 Force two-norm initial, final = 6.41662 8.93156e-07 Force max component initial, final = 6.2359 5.14803e-07 Final line search alpha, max atom move = 1 5.14803e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98211 | 0.98211 | 0.98211 | 0.0 | 71.65 Neigh | 0.20824 | 0.20824 | 0.20824 | 0.0 | 15.19 Comm | 0.053616 | 0.053616 | 0.053616 | 0.0 | 3.91 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.1257 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 197 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026340 -595.89158 -595.89158 984.59959 -175.36332 6.2835038 3122.8786 -595.89158 0 1026400 -595.91926 -595.91926 56.011041 -6.0358067 111.62385 62.445083 -595.91926 0 1026500 -595.91987 -595.91987 -10.279605 -13.472902 -14.913428 -2.4524857 -595.91987 0 1026600 -595.91992 -595.91992 -8.4225534 -4.4714284 11.605493 -32.401725 -595.91992 0 1026700 -595.91993 -595.91993 0.023720006 -0.12095676 -0.13533826 0.32745504 -595.91993 0 1026800 -595.91993 -595.91993 0.38556221 0.22759141 0.75114264 0.17795257 -595.91993 0 1026900 -595.91993 -595.91993 -0.028778656 0.13355598 -0.15631287 -0.063579082 -595.91993 0 1027000 -595.91993 -595.91993 -0.023902173 -0.042973188 -0.22651187 0.19777854 -595.91993 0 1027100 -595.91993 -595.91993 -0.0023818564 -0.0067809357 -0.0042831187 0.0039184851 -595.91993 0 1027120 -595.91993 -595.91993 -0.018467236 0.003031304 -0.048620563 -0.0098124481 -595.91993 0 Loop time of 1.48809 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.891578879 -595.919930104 -595.919930104 Force two-norm initial, final = 5.46303 8.72153e-05 Force max component initial, final = 5.30764 8.26682e-05 Final line search alpha, max atom move = 1 8.26682e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 70.67 Neigh | 0.23978 | 0.23978 | 0.23978 | 0.0 | 16.11 Comm | 0.058987 | 0.058987 | 0.058987 | 0.0 | 3.96 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.10 Other | | 0.1359 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027120 -595.66509 -595.66509 804.79124 -184.49243 13.830889 2585.0353 -595.66509 0 1027200 -595.68457 -595.68457 22.413373 12.960255 31.604515 22.67535 -595.68457 0 1027300 -595.68474 -595.68474 -14.803429 -23.09361 -3.0763081 -18.24037 -595.68474 0 1027400 -595.68475 -595.68475 1.3015593 0.80298732 1.2357897 1.8659009 -595.68475 0 1027500 -595.68475 -595.68475 -0.44086244 -0.45894826 -0.57610837 -0.2875307 -595.68475 0 1027600 -595.68475 -595.68475 -0.95357759 -1.2065549 -0.64296711 -1.0112108 -595.68475 0 1027700 -595.68475 -595.68475 -0.085637767 -0.086938544 -0.16119237 -0.0087823854 -595.68475 0 1027800 -595.68475 -595.68475 0.10683675 0.21679695 -0.026232814 0.12994613 -595.68475 0 1027900 -595.68475 -595.68475 -0.0056538028 0.01061307 0.0059364307 -0.033510909 -595.68475 0 1027928 -595.68475 -595.68475 -0.0021750011 -0.0028522511 0.0055019616 -0.0091747136 -595.68475 0 Loop time of 1.45246 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.665089525 -595.68474988 -595.68474988 Force two-norm initial, final = 4.52599 1.88611e-05 Force max component initial, final = 4.39548 1.56003e-05 Final line search alpha, max atom move = 1 1.56003e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 72.84 Neigh | 0.2028 | 0.2028 | 0.2028 | 0.0 | 13.96 Comm | 0.056921 | 0.056921 | 0.056921 | 0.0 | 3.92 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1337 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 186 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027928 -595.48489 -595.48489 639.37892 -163.64705 17.652945 2064.1309 -595.48489 0 1028000 -595.49737 -595.49737 88.450482 44.690831 -43.05546 263.71608 -595.49737 0 1028100 -595.49758 -595.49758 -1.5383312 -2.7120377 -0.9962454 -0.90671039 -595.49758 0 1028200 -595.49758 -595.49758 -3.7006942 -5.0662927 -1.4894568 -4.5463333 -595.49758 0 1028300 -595.49759 -595.49759 -0.67038844 -0.61467648 -1.0726404 -0.32384844 -595.49759 0 1028400 -595.49759 -595.49759 0.10349266 -0.22526189 0.7114532 -0.17571333 -595.49759 0 1028500 -595.49759 -595.49759 -0.013529434 -0.016078766 -0.0079879286 -0.016521608 -595.49759 0 1028600 -595.49759 -595.49759 -0.013299778 0.00010992302 -0.017793331 -0.022215926 -595.49759 0 1028700 -595.49759 -595.49759 0.00026401892 0.00029167124 0.00031226343 0.0001881221 -595.49759 0 1028800 -595.49759 -595.49759 1.1916877e-07 -3.2887744e-07 1.696432e-07 5.1674056e-07 -595.49759 0 Loop time of 1.5134 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.484885742 -595.49758513 -595.49758513 Force two-norm initial, final = 3.61577 1.09827e-09 Force max component initial, final = 3.51107 8.78977e-10 Final line search alpha, max atom move = 1 8.78977e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 75.60 Neigh | 0.16651 | 0.16651 | 0.16651 | 0.0 | 11.00 Comm | 0.057641 | 0.057641 | 0.057641 | 0.0 | 3.81 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Other | | 0.144 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028800 -595.34853 -595.34853 471.69307 -137.32183 0.577232 1551.8238 -595.34853 0 1028900 -595.35586 -595.35586 -11.770481 -41.217526 -20.051704 25.957786 -595.35586 0 1029000 -595.35589 -595.35589 -0.60877076 -0.94634462 -0.57191576 -0.3080519 -595.35589 0 1029100 -595.35589 -595.35589 -0.77440587 -0.87847085 0.33722885 -1.7819756 -595.35589 0 1029200 -595.35589 -595.35589 0.10890372 0.13311187 0.052733751 0.14086553 -595.35589 0 1029300 -595.35589 -595.35589 0.0003344209 0.0055672904 -0.0010648395 -0.0034991882 -595.35589 0 1029312 -595.35589 -595.35589 0.00069767348 0.0030187602 0.00049963437 -0.0014253741 -595.35589 0 Loop time of 1.01763 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.348529014 -595.355894853 -595.355894853 Force two-norm initial, final = 2.72072 6.80002e-06 Force max component initial, final = 2.64046 5.1378e-06 Final line search alpha, max atom move = 1 5.1378e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69237 | 0.69237 | 0.69237 | 0.0 | 68.04 Neigh | 0.19458 | 0.19458 | 0.19458 | 0.0 | 19.12 Comm | 0.040821 | 0.040821 | 0.040821 | 0.0 | 4.01 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.08912 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029312 -595.25412 -595.25412 320.8302 -106.41283 5.0934907 1063.8099 -595.25412 0 1029400 -595.25761 -595.25761 32.519871 15.758213 48.413329 33.38807 -595.25761 0 1029500 -595.25765 -595.25765 0.82346618 -1.2792639 2.1639887 1.5856737 -595.25765 0 1029600 -595.25765 -595.25765 -0.67868167 -0.65533462 -0.78608633 -0.59462406 -595.25765 0 1029700 -595.25765 -595.25765 0.26588618 0.35895032 0.14471377 0.29399445 -595.25765 0 1029800 -595.25765 -595.25765 0.042888935 0.030581329 0.1148411 -0.016755626 -595.25765 0 1029900 -595.25765 -595.25765 -0.096807031 -0.15822938 -0.080765904 -0.051425808 -595.25765 0 1030000 -595.25765 -595.25765 0.048341331 0.056708426 0.060950416 0.02736515 -595.25765 0 1030100 -595.25765 -595.25765 -0.010394864 -0.010109124 -0.011982756 -0.0090927101 -595.25765 0 1030136 -595.25765 -595.25765 -7.5721804e-05 4.6094339e-05 -0.00022257781 -5.0681938e-05 -595.25765 0 Loop time of 1.45085 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.254120257 -595.257654368 -595.257654368 Force two-norm initial, final = 1.86762 5.99797e-07 Force max component initial, final = 1.81052 3.78866e-07 Final line search alpha, max atom move = 1 3.78866e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 75.89 Neigh | 0.15314 | 0.15314 | 0.15314 | 0.0 | 10.56 Comm | 0.055276 | 0.055276 | 0.055276 | 0.0 | 3.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.07 Other | | 0.1401 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030136 -595.20034 -595.20034 177.00919 -61.546691 -5.5418683 598.11612 -595.20034 0 1030200 -595.20146 -595.20146 -10.212474 -15.926351 -33.697273 18.986201 -595.20146 0 1030300 -595.20149 -595.20149 -0.55063767 -0.38850485 -0.16153912 -1.101869 -595.20149 0 1030400 -595.20149 -595.20149 0.88502475 1.2069248 1.0065487 0.44160069 -595.20149 0 1030500 -595.20149 -595.20149 -0.10427661 -0.1298473 0.092421759 -0.27540427 -595.20149 0 1030600 -595.20149 -595.20149 -0.075848716 -0.046370908 -0.048431138 -0.1327441 -595.20149 0 1030700 -595.20149 -595.20149 0.0010564357 -0.010967104 -0.00060757505 0.014743986 -595.20149 0 1030710 -595.20149 -595.20149 0.0083842661 0.01448638 0.0055903071 0.0050761117 -595.20149 0 Loop time of 1.02747 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.200337831 -595.20148967 -595.20148967 Force two-norm initial, final = 1.05089 3.68094e-05 Force max component initial, final = 1.01811 2.46612e-05 Final line search alpha, max atom move = 1 2.46612e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74275 | 0.74275 | 0.74275 | 0.0 | 72.29 Neigh | 0.1513 | 0.1513 | 0.1513 | 0.0 | 14.73 Comm | 0.040054 | 0.040054 | 0.040054 | 0.0 | 3.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.09262 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51707 ave 51707 max 51707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51707 Ave neighs/atom = 445.75 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030710 -595.1864 -595.1864 61.578456 9.954707 2.3945818 172.38608 -595.1864 0 1030800 -595.18649 -595.18649 -1.5319332 0.28459904 0.0078556328 -4.8882542 -595.18649 0 1030900 -595.18649 -595.18649 0.39127673 0.72860919 0.71376452 -0.26854352 -595.18649 0 1031000 -595.18649 -595.18649 0.002425285 0.57569695 -0.13863952 -0.42978158 -595.18649 0 1031100 -595.18649 -595.18649 -0.021933006 0.12096496 -0.13316031 -0.053603662 -595.18649 0 1031109 -595.18649 -595.18649 0.021135838 0.031077556 0.0374893 -0.005159342 -595.18649 0 Loop time of 0.678035 on 1 procs for 399 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.186402918 -595.186493356 -595.186493356 Force two-norm initial, final = 0.301013 9.88048e-05 Force max component initial, final = 0.293463 6.38221e-05 Final line search alpha, max atom move = 1 6.38221e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52949 | 0.52949 | 0.52949 | 0.0 | 78.09 Neigh | 0.056783 | 0.056783 | 0.056783 | 0.0 | 8.37 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 3.68 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.07 Other | | 0.06629 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031109 -595.21176 -595.21176 -80.669492 26.429788 -0.21900421 -268.21926 -595.21176 0 1031200 -595.212 -595.212 0.016002816 0.32311837 -3.3624285 3.0873186 -595.212 0 1031300 -595.212 -595.212 -0.15950263 2.1582066 -1.1145468 -1.5221677 -595.212 0 1031400 -595.212 -595.212 -0.12956991 0.20359468 0.37564272 -0.96794712 -595.212 0 1031500 -595.212 -595.212 0.13993513 -0.32807379 0.94327925 -0.19540008 -595.212 0 1031600 -595.212 -595.212 0.0009295313 0.0056703582 -0.0070486807 0.0041669163 -595.212 0 1031700 -595.212 -595.212 0.00022712114 9.0516604e-05 0.00043192813 0.00015891869 -595.212 0 1031800 -595.212 -595.212 2.9509749e-06 2.386394e-05 -5.2597983e-06 -9.7512169e-06 -595.212 0 1031900 -595.212 -595.212 6.4660246e-08 6.702086e-08 1.0472602e-07 2.2233855e-08 -595.212 0 1031987 -595.212 -595.212 -5.0775148e-09 -1.4670691e-09 -4.6508079e-09 -9.1146674e-09 -595.212 0 Loop time of 1.46689 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.211764249 -595.212001047 -595.212001047 Force two-norm initial, final = 0.470853 2.55789e-11 Force max component initial, final = 0.456619 1.55169e-11 Final line search alpha, max atom move = 1 1.55169e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 80.34 Neigh | 0.08295 | 0.08295 | 0.08295 | 0.0 | 5.65 Comm | 0.053632 | 0.053632 | 0.053632 | 0.0 | 3.66 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.1507 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031987 -595.27701 -595.27701 -209.13308 64.323842 -1.0576632 -690.66543 -595.27701 0 1032000 -595.27828 -595.27828 -24.616129 -28.990592 -20.293157 -24.564637 -595.27828 0 1032100 -595.2786 -595.2786 -9.7650004 1.0401168 -21.784538 -8.5505796 -595.2786 0 1032200 -595.27861 -595.27861 -0.74422244 0.22820106 -0.4794451 -1.9814233 -595.27861 0 1032300 -595.27861 -595.27861 -0.94265954 -0.88617373 -1.0954473 -0.84635761 -595.27861 0 1032400 -595.27861 -595.27861 -0.071557637 0.074490243 -0.33060687 0.041443716 -595.27861 0 1032500 -595.27861 -595.27861 -0.23584678 -0.25874496 0.45865778 -0.90745315 -595.27861 0 1032600 -595.27861 -595.27861 -0.065441839 -0.13265154 -0.049622891 -0.014051086 -595.27861 0 1032700 -595.27861 -595.27861 0.049689279 -0.034810727 0.02999909 0.15387947 -595.27861 0 1032800 -595.27861 -595.27861 0.00030687287 0.00032938947 0.0002800525 0.00031117664 -595.27861 0 1032900 -595.27861 -595.27861 1.9986279e-05 1.9501459e-05 2.3827721e-05 1.6629657e-05 -595.27861 0 1033000 -595.27861 -595.27861 -1.8796981e-08 -2.427301e-08 -1.5443583e-08 -1.6674351e-08 -595.27861 0 1033001 -595.27861 -595.27861 2.1159761e-08 1.5505916e-08 2.9454344e-08 1.8519024e-08 -595.27861 0 Loop time of 1.77366 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.277011839 -595.278606212 -595.278606212 Force two-norm initial, final = 1.21151 8.63193e-11 Force max component initial, final = 1.17575 5.01361e-11 Final line search alpha, max atom move = 1 5.01361e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 78.41 Neigh | 0.13496 | 0.13496 | 0.13496 | 0.0 | 7.61 Comm | 0.066454 | 0.066454 | 0.066454 | 0.0 | 3.75 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.06 Other | | 0.1801 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033001 -595.38328 -595.38328 -353.46965 80.01347 -21.68058 -1118.7418 -595.38328 0 1033100 -595.38747 -595.38747 4.1291423 14.955093 -4.1381137 1.5704473 -595.38747 0 1033200 -595.3875 -595.3875 -3.9252246 -16.746148 2.2967119 2.6737626 -595.3875 0 1033300 -595.3875 -595.3875 -3.6168795 -4.0929204 -4.1486711 -2.609047 -595.3875 0 1033400 -595.3875 -595.3875 0.031467411 0.023374376 -0.11845141 0.18947927 -595.3875 0 1033461 -595.3875 -595.3875 -0.0065918707 -0.0055750688 0.0039932052 -0.018193748 -595.3875 0 Loop time of 0.922656 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.383280762 -595.387498523 -595.387498523 Force two-norm initial, final = 1.95866 6.04418e-05 Force max component initial, final = 1.90426 3.09681e-05 Final line search alpha, max atom move = 1 3.09681e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61846 | 0.61846 | 0.61846 | 0.0 | 67.03 Neigh | 0.18569 | 0.18569 | 0.18569 | 0.0 | 20.13 Comm | 0.037729 | 0.037729 | 0.037729 | 0.0 | 4.09 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.08014 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 171 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033461 -595.53218 -595.53218 -457.8067 127.6877 4.4082501 -1505.5161 -595.53218 0 1033500 -595.53952 -595.53952 65.202994 145.9336 217.1567 -167.48132 -595.53952 0 1033600 -595.54015 -595.54015 -0.089000852 -6.2441502 6.5155 -0.53835236 -595.54015 0 1033700 -595.54016 -595.54016 0.82246339 0.32025965 1.0050417 1.1420888 -595.54016 0 1033800 -595.54016 -595.54016 -0.15828686 -0.25023054 0.051955135 -0.27658518 -595.54016 0 1033900 -595.54016 -595.54016 0.018589238 0.072476009 -0.026000247 0.0092919511 -595.54016 0 1034000 -595.54016 -595.54016 -0.00037845409 0.0012072095 -0.0020110303 -0.00033154142 -595.54016 0 1034093 -595.54016 -595.54016 -0.00035469485 -0.00048843863 -9.528787e-05 -0.00048035804 -595.54016 0 Loop time of 1.19604 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.532179209 -595.5401579 -595.5401579 Force two-norm initial, final = 2.63984 1.22669e-06 Force max component initial, final = 2.56212 8.31007e-07 Final line search alpha, max atom move = 1 8.31007e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85214 | 0.85214 | 0.85214 | 0.0 | 71.25 Neigh | 0.18667 | 0.18667 | 0.18667 | 0.0 | 15.61 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 3.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.1094 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034093 -595.72585 -595.72585 -597.03671 143.05023 -8.1426253 -1926.0177 -595.72585 0 1034100 -595.73465 -595.73465 68.995081 94.255301 25.148437 87.581504 -595.73465 0 1034200 -595.73882 -595.73882 41.625388 77.47577 -16.056782 63.457176 -595.73882 0 1034300 -595.73899 -595.73899 0.90958724 10.941178 -12.637566 4.4251495 -595.73899 0 1034400 -595.739 -595.739 -1.4253824 -0.77308424 -0.61190131 -2.8911618 -595.739 0 1034500 -595.739 -595.739 -0.63757251 -0.41205858 -1.2338981 -0.2667609 -595.739 0 1034600 -595.739 -595.739 -0.090851181 -0.32367043 0.15237009 -0.1012532 -595.739 0 1034623 -595.739 -595.739 -0.097373651 0.081896899 -0.30816988 -0.065847973 -595.739 0 Loop time of 1.11111 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.725853424 -595.73900188 -595.73900188 Force two-norm initial, final = 3.37315 0.000578839 Force max component initial, final = 3.27691 0.000524165 Final line search alpha, max atom move = 1 0.000524165 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71015 | 0.71015 | 0.71015 | 0.0 | 63.91 Neigh | 0.26322 | 0.26322 | 0.26322 | 0.0 | 23.69 Comm | 0.045721 | 0.045721 | 0.045721 | 0.0 | 4.11 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.06 Other | | 0.09124 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034623 -595.96682 -595.96682 -734.47692 142.83979 -10.10542 -2336.1651 -595.96682 0 1034700 -595.98598 -595.98598 30.025548 -12.480641 90.494097 12.063188 -595.98598 0 1034800 -595.9864 -595.9864 15.206774 43.88742 -13.017213 14.750116 -595.9864 0 1034900 -595.98642 -595.98642 3.5980083 1.4952354 2.4319332 6.8668564 -595.98642 0 1035000 -595.98642 -595.98642 -0.014145547 0.014086855 0.033958274 -0.09048177 -595.98642 0 1035100 -595.98642 -595.98642 -0.086151943 -0.17431919 -0.10772421 0.023587567 -595.98642 0 1035200 -595.98642 -595.98642 0.058271008 0.04378584 0.1459769 -0.014949712 -595.98642 0 1035300 -595.98642 -595.98642 -0.0033196203 -0.0040205513 -0.0064903051 0.00055199551 -595.98642 0 1035400 -595.98642 -595.98642 -0.00046633733 -0.0013998175 3.3505934e-05 -3.2700405e-05 -595.98642 0 1035500 -595.98642 -595.98642 -2.193929e-07 6.5709331e-07 -4.4347222e-06 3.1194502e-06 -595.98642 0 1035600 -595.98642 -595.98642 -8.7891173e-08 -1.0721921e-07 -6.9094159e-08 -8.7360152e-08 -595.98642 0 1035690 -595.98642 -595.98642 1.4553229e-08 -1.9126708e-08 7.8215433e-08 -1.5429038e-08 -595.98642 0 Loop time of 1.91211 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.966823967 -595.986418894 -595.986418894 Force two-norm initial, final = 4.08752 1.84347e-10 Force max component initial, final = 3.97343 1.32985e-10 Final line search alpha, max atom move = 1 1.32985e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 74.29 Neigh | 0.23658 | 0.23658 | 0.23658 | 0.0 | 12.37 Comm | 0.073277 | 0.073277 | 0.073277 | 0.0 | 3.83 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.06 Other | | 0.1803 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 216 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035690 -596.25763 -596.25763 -860.6806 145.04732 -0.31752893 -2726.7716 -596.25763 0 1035700 -596.27843 -596.27843 933.98722 176.7381 1498.2543 1126.9693 -596.27843 0 1035800 -596.28459 -596.28459 49.251611 30.324235 75.433587 41.997012 -596.28459 0 1035900 -596.28492 -596.28492 7.2173834 -2.6637952 7.8730472 16.442898 -596.28492 0 1036000 -596.28493 -596.28493 -1.471171 -3.178126 0.93253958 -2.1679265 -596.28493 0 1036100 -596.28493 -596.28493 -0.012448713 -0.084258095 0.050203251 -0.0032912944 -596.28493 0 1036200 -596.28493 -596.28493 0.012731128 -0.0060415934 0.010772877 0.033462101 -596.28493 0 1036300 -596.28493 -596.28493 -0.018555414 -0.042776686 0.0090032198 -0.021892776 -596.28493 0 1036400 -596.28493 -596.28493 -0.00023342427 -0.00022174957 -0.00032847852 -0.0001500447 -596.28493 0 1036500 -596.28493 -596.28493 4.4528149e-07 4.299266e-07 4.4913269e-07 4.5678519e-07 -596.28493 0 1036600 -596.28493 -596.28493 1.0123938e-08 1.0630645e-09 8.3256624e-09 2.0983087e-08 -596.28493 0 1036626 -596.28493 -596.28493 -8.1284804e-09 -1.5057933e-08 -1.8709683e-08 9.3821753e-09 -596.28493 0 Loop time of 1.63198 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.257631456 -596.284931744 -596.284931744 Force two-norm initial, final = 4.76922 6.61849e-11 Force max component initial, final = 4.63596 3.17965e-11 Final line search alpha, max atom move = 1 3.17965e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 74.12 Neigh | 0.21009 | 0.21009 | 0.21009 | 0.0 | 12.87 Comm | 0.061717 | 0.061717 | 0.061717 | 0.0 | 3.78 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1493 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036626 -596.60041 -596.60041 -993.73598 114.85736 2.2873902 -3098.3527 -596.60041 0 1036700 -596.63552 -596.63552 -377.98202 -452.14566 -323.62364 -358.17675 -596.63552 0 1036800 -596.63644 -596.63644 -2.1609767 -0.58515448 -0.074294667 -5.823481 -596.63644 0 1036900 -596.63646 -596.63646 4.1926532 6.0719281 2.6442488 3.8617827 -596.63646 0 1037000 -596.63647 -596.63647 0.090124592 0.41994795 0.01842904 -0.16800322 -596.63647 0 1037100 -596.63647 -596.63647 0.00099204778 -0.11745623 -0.058748433 0.1791808 -596.63647 0 1037200 -596.63647 -596.63647 -0.0070306368 -0.0014454829 0.079719469 -0.099365897 -596.63647 0 1037300 -596.63647 -596.63647 0.37373259 0.54835818 0.3633756 0.20946399 -596.63647 0 1037400 -596.63647 -596.63647 -0.084098208 0.10831534 -0.066655565 -0.2939544 -596.63647 0 1037490 -596.63647 -596.63647 -0.014703916 -0.073159023 0.024345229 0.0047020476 -596.63647 0 Loop time of 1.65152 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.6004077 -596.636467199 -596.636467199 Force two-norm initial, final = 5.41618 0.000150622 Force max component initial, final = 5.26528 0.000124251 Final line search alpha, max atom move = 1 0.000124251 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 72.15 Neigh | 0.24315 | 0.24315 | 0.24315 | 0.0 | 14.72 Comm | 0.06282 | 0.06282 | 0.06282 | 0.0 | 3.80 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.06 Other | | 0.1526 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037490 -596.99552 -596.99552 -1134.1782 42.999396 9.3399948 -3454.8739 -596.99552 0 1037500 -597.03134 -597.03134 189.26308 770.83041 329.63873 -532.67991 -597.03134 0 1037600 -597.04067 -597.04067 31.50875 -33.271611 -11.357843 139.1557 -597.04067 0 1037700 -597.04103 -597.04103 -11.581144 -12.45923 -2.2889669 -19.995234 -597.04103 0 1037800 -597.04105 -597.04105 -2.2896176 1.7687043 -4.5134325 -4.1241247 -597.04105 0 1037900 -597.04105 -597.04105 1.6275545 2.1548373 1.9120385 0.81578768 -597.04105 0 1038000 -597.04105 -597.04105 3.7088922 1.9533661 3.0806365 6.0926739 -597.04105 0 1038091 -597.04105 -597.04105 -0.023101935 -0.064897163 0.044951744 -0.049360386 -597.04105 0 Loop time of 1.26483 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.99551592 -597.041051829 -597.041051829 Force two-norm initial, final = 6.03514 0.000164647 Force max component initial, final = 5.86807 0.000110154 Final line search alpha, max atom move = 1 0.000110154 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80125 | 0.80125 | 0.80125 | 0.0 | 63.35 Neigh | 0.3075 | 0.3075 | 0.3075 | 0.0 | 24.31 Comm | 0.052403 | 0.052403 | 0.052403 | 0.0 | 4.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1028 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 279 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038091 -597.43944 -597.43944 -1228.9796 -29.085703 44.390019 -3702.2431 -597.43944 0 1038100 -597.48126 -597.48126 14.845072 269.20427 895.36668 -1120.0357 -597.48126 0 1038200 -597.49298 -597.49298 -6.2953177 -5.120415 -3.4708289 -10.294709 -597.49298 0 1038300 -597.4934 -597.4934 -2.0296822 -3.8687775 -0.2523988 -1.9678704 -597.4934 0 1038400 -597.49341 -597.49341 -0.6195999 -0.69002728 -0.56926284 -0.59950959 -597.49341 0 1038500 -597.49341 -597.49341 2.7497552 0.23282465 4.4840068 3.5324341 -597.49341 0 1038600 -597.49341 -597.49341 -0.37772027 -0.67696936 -0.23321181 -0.22297965 -597.49341 0 1038700 -597.49341 -597.49341 0.25922534 -0.24439772 0.95147542 0.070598312 -597.49341 0 1038800 -597.49341 -597.49341 0.13631177 0.14160573 0.12360507 0.14372452 -597.49341 0 1038900 -597.49341 -597.49341 0.022211507 -0.061603798 0.095907436 0.032330883 -597.49341 0 1039000 -597.49341 -597.49341 -0.112069 -0.0030118342 -0.18696334 -0.14623184 -597.49341 0 1039100 -597.49341 -597.49341 -0.0071615674 -0.16386997 0.061992409 0.080392857 -597.49341 0 1039200 -597.49341 -597.49341 -0.12056072 -0.10834514 -0.12795792 -0.1253791 -597.49341 0 1039300 -597.49341 -597.49341 -0.00010486815 -8.6613209e-05 -7.7369787e-05 -0.00015062146 -597.49341 0 1039400 -597.49341 -597.49341 -2.8707432e-05 -2.1460475e-05 -3.4748136e-05 -2.9913686e-05 -597.49341 0 1039474 -597.49341 -597.49341 2.0910001e-07 -8.0548421e-09 4.8267094e-07 1.5268395e-07 -597.49341 0 Loop time of 2.45864 on 1 procs for 1383 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.439438878 -597.493409105 -597.493409105 Force two-norm initial, final = 6.47087 1.26457e-09 Force max component initial, final = 6.28458 8.18886e-10 Final line search alpha, max atom move = 1 8.18886e-10 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 75.34 Neigh | 0.27689 | 0.27689 | 0.27689 | 0.0 | 11.26 Comm | 0.092979 | 0.092979 | 0.092979 | 0.0 | 3.78 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.01 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.06 Other | | 0.2346 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 240 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039474 -597.92069 -597.92069 -1305.7991 -156.66888 90.314473 -3851.043 -597.92069 0 1039500 -597.9739 -597.9739 67.734188 905.93102 -458.16818 -244.56028 -597.9739 0 1039600 -597.98017 -597.98017 -49.154127 -182.17757 95.226557 -60.511365 -597.98017 0 1039700 -597.98056 -597.98056 20.918032 42.35392 4.4573537 15.942821 -597.98056 0 1039800 -597.98069 -597.98069 0.82960341 -12.547115 17.083552 -2.0476269 -597.98069 0 1039900 -597.9807 -597.9807 4.362072 4.4191698 4.5856155 4.0814306 -597.9807 0 1040000 -597.9807 -597.9807 -0.16948183 -0.076828928 -0.1774709 -0.25414566 -597.9807 0 1040100 -597.9807 -597.9807 0.029035683 -0.10012358 0.22595682 -0.038726187 -597.9807 0 1040200 -597.9807 -597.9807 0.92854091 1.7571414 -0.33911814 1.3675995 -597.9807 0 1040300 -597.9807 -597.9807 0.012580667 0.020552309 0.00427916 0.012910532 -597.9807 0 1040400 -597.9807 -597.9807 0.00012621567 -0.00012615685 0.00036624109 0.00013856276 -597.9807 0 1040500 -597.9807 -597.9807 -3.7003958e-06 -3.2667135e-06 -1.195711e-06 -6.6387629e-06 -597.9807 0 1040600 -597.9807 -597.9807 -3.5128443e-09 -4.447188e-08 -2.4650503e-08 5.858385e-08 -597.9807 0 1040652 -597.9807 -597.9807 -2.9916502e-09 -8.4542079e-09 2.9163648e-09 -3.4371075e-09 -597.9807 0 Loop time of 2.2754 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.920694971 -597.980703421 -597.980703421 Force two-norm initial, final = 6.73934 2.04916e-11 Force max component initial, final = 6.53317 1.43315e-11 Final line search alpha, max atom move = 1 1.43315e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 68.82 Neigh | 0.41844 | 0.41844 | 0.41844 | 0.0 | 18.39 Comm | 0.090841 | 0.090841 | 0.090841 | 0.0 | 3.99 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.06 Other | | 0.1986 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 378 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040652 -598.41724 -598.41724 -1310.318 -306.48196 178.29756 -3802.7697 -598.41724 0 1040700 -598.47265 -598.47265 77.903211 253.87958 322.21041 -342.38036 -598.47265 0 1040800 -598.47652 -598.47652 87.758464 -98.471878 243.67971 118.06756 -598.47652 0 1040900 -598.47667 -598.47667 1.3237184 9.1338609 1.8352471 -6.9979528 -598.47667 0 1041000 -598.47667 -598.47667 0.59181407 0.15898719 0.26796909 1.3484859 -598.47667 0 1041100 -598.47667 -598.47667 -0.64011907 -0.19045363 0.29908117 -2.0289847 -598.47667 0 1041200 -598.47667 -598.47667 -0.011212859 -0.010053619 -0.049496531 0.025911573 -598.47667 0 1041300 -598.47667 -598.47667 -0.014636147 -0.014798659 0.012051631 -0.041161412 -598.47667 0 1041400 -598.47667 -598.47667 -1.0312627e-05 -4.7324941e-05 2.5169653e-05 -8.7825935e-06 -598.47667 0 1041495 -598.47667 -598.47667 6.4364371e-07 3.7630664e-07 8.9974353e-07 6.5488097e-07 -598.47667 0 Loop time of 1.56794 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.41724063 -598.476674358 -598.476674358 Force two-norm initial, final = 6.67813 2.0162e-09 Force max component initial, final = 6.44718 1.52452e-09 Final line search alpha, max atom move = 1 1.52452e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 71.91 Neigh | 0.2356 | 0.2356 | 0.2356 | 0.0 | 15.03 Comm | 0.060822 | 0.060822 | 0.060822 | 0.0 | 3.88 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.1427 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 Neighbor list builds = 220 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041495 -598.88794 -598.88794 -1228.6874 -501.49259 295.95983 -3480.5294 -598.88794 0 1041500 -598.92101 -598.92101 794.91126 1427.2796 1439.4749 -482.0207 -598.92101 0 1041600 -598.93763 -598.93763 -131.99388 -94.910233 -47.116242 -253.95515 -598.93763 0 1041700 -598.93835 -598.93835 24.375116 14.429504 23.804456 34.891389 -598.93835 0 1041800 -598.93837 -598.93837 0.097913623 0.67441041 0.77556644 -1.156236 -598.93837 0 1041900 -598.93837 -598.93837 -0.10505062 -0.25409331 -0.03473699 -0.026321556 -598.93837 0 1042000 -598.93837 -598.93837 0.11216066 0.13615922 0.1173861 0.082936659 -598.93837 0 1042016 -598.93837 -598.93837 0.025994479 0.035396018 0.056060008 -0.013472589 -598.93837 0 Loop time of 1.09764 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.887938748 -598.938371888 -598.938371888 Force two-norm initial, final = 6.16877 0.000125294 Force max component initial, final = 5.89732 9.49309e-05 Final line search alpha, max atom move = 1 9.49309e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70981 | 0.70981 | 0.70981 | 0.0 | 64.67 Neigh | 0.2508 | 0.2508 | 0.2508 | 0.0 | 22.85 Comm | 0.045278 | 0.045278 | 0.045278 | 0.0 | 4.13 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.05 Other | | 0.09099 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 226 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042016 -599.27759 -599.27759 -999.63938 -695.68415 471.75066 -2774.9846 -599.27759 0 1042100 -599.30847 -599.30847 -109.52519 -205.68397 41.099197 -163.99081 -599.30847 0 1042200 -599.30969 -599.30969 -8.7316729 -10.641273 -5.0142555 -10.53949 -599.30969 0 1042300 -599.3097 -599.3097 4.9057491 -5.7549296 11.285717 9.1864598 -599.3097 0 1042400 -599.3097 -599.3097 3.728532 -1.3646429 7.0213082 5.5289306 -599.3097 0 1042500 -599.3097 -599.3097 -0.46593303 0.88144567 -1.8449171 -0.4343277 -599.3097 0 1042600 -599.3097 -599.3097 -0.12710408 0.15830965 -0.54371361 0.0040917321 -599.3097 0 1042700 -599.3097 -599.3097 0.15083162 0.27896318 -0.026301522 0.19983321 -599.3097 0 1042800 -599.3097 -599.3097 0.0041574817 -0.0056574484 -0.031869648 0.049999541 -599.3097 0 1042900 -599.3097 -599.3097 -0.00021774296 0.00045031402 6.1534069e-05 -0.001165077 -599.3097 0 1042975 -599.3097 -599.3097 8.053675e-05 -0.00011062477 0.00024500778 0.00010722725 -599.3097 0 Loop time of 1.72436 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.277590324 -599.309697312 -599.309697312 Force two-norm initial, final = 5.0626 4.92333e-07 Force max component initial, final = 4.69933 4.14687e-07 Final line search alpha, max atom move = 1 4.14687e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 74.71 Neigh | 0.20565 | 0.20565 | 0.20565 | 0.0 | 11.93 Comm | 0.066134 | 0.066134 | 0.066134 | 0.0 | 3.84 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.163 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042975 -599.52652 -599.52652 -679.28263 -911.18751 651.81243 -1778.4728 -599.52652 0 1043000 -599.53762 -599.53762 17.110768 -78.828131 140.89909 -10.738657 -599.53762 0 1043100 -599.53898 -599.53898 40.349154 87.963712 -92.460932 125.54468 -599.53898 0 1043200 -599.53909 -599.53909 2.4436048 -9.8156248 9.2305586 7.9158807 -599.53909 0 1043300 -599.5391 -599.5391 -2.2513974 -0.21992246 -4.5124462 -2.0218237 -599.5391 0 1043400 -599.5391 -599.5391 0.21222822 1.5217036 0.011148718 -0.89616766 -599.5391 0 1043500 -599.5391 -599.5391 -0.62034961 -1.6000608 -1.5134687 1.2524806 -599.5391 0 1043600 -599.5391 -599.5391 0.2999423 0.12085807 0.6220955 0.15687332 -599.5391 0 1043700 -599.5391 -599.5391 0.001309561 0.014845243 -0.0084142587 -0.0025023017 -599.5391 0 1043731 -599.5391 -599.5391 -0.0028890756 0.0077623804 -0.012465016 -0.0039645916 -599.5391 0 Loop time of 1.44568 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.526518327 -599.539099065 -599.539099065 Force two-norm initial, final = 3.6424 3.86011e-05 Force max component initial, final = 3.01055 2.10905e-05 Final line search alpha, max atom move = 1 2.10905e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98663 | 0.98663 | 0.98663 | 0.0 | 68.25 Neigh | 0.27807 | 0.27807 | 0.27807 | 0.0 | 19.23 Comm | 0.056646 | 0.056646 | 0.056646 | 0.0 | 3.92 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1233 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043731 -599.60348 -599.60348 -192.11832 -935.53133 855.0971 -495.92073 -599.60348 0 1043800 -599.60479 -599.60479 4.3019994 -12.92615 5.7448931 20.087256 -599.60479 0 1043900 -599.60481 -599.60481 1.6603638 -0.89159448 -1.3165175 7.1892032 -599.60481 0 1044000 -599.60481 -599.60481 0.042149619 -0.30057435 0.24365804 0.18336517 -599.60481 0 1044100 -599.60481 -599.60481 0.22469792 0.02455914 0.24842247 0.40111214 -599.60481 0 1044200 -599.60481 -599.60481 0.065838767 0.10345087 -0.046291811 0.14035724 -599.60481 0 1044300 -599.60481 -599.60481 0.0083587032 -0.0081827895 0.035622924 -0.0023640245 -599.60481 0 1044306 -599.60481 -599.60481 0.0076893312 -0.00070142346 0.0042509552 0.019518462 -599.60481 0 Loop time of 0.998024 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.60348183 -599.604811736 -599.604811736 Force two-norm initial, final = 2.31423 4.08055e-05 Force max component initial, final = 1.58324 3.30324e-05 Final line search alpha, max atom move = 1 3.30324e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76065 | 0.76065 | 0.76065 | 0.0 | 76.22 Neigh | 0.10509 | 0.10509 | 0.10509 | 0.0 | 10.53 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 3.71 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.07 Other | | 0.09446 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044306 -599.52615 -599.52615 225.31585 -915.15788 969.27091 621.83451 -599.52615 0 1044400 -599.52798 -599.52798 -1.2493413 -8.0126761 2.9330664 1.331586 -599.52798 0 1044500 -599.52799 -599.52799 -0.29306775 -0.013244241 -0.072039734 -0.79391928 -599.52799 0 1044600 -599.52799 -599.52799 -0.04657537 -0.017145763 -0.042038665 -0.080541681 -599.52799 0 1044700 -599.52799 -599.52799 0.013015364 0.027190647 0.025903291 -0.014047846 -599.52799 0 1044800 -599.52799 -599.52799 0.0011766143 0.0036850715 -0.0019573207 0.001802092 -599.52799 0 1044900 -599.52799 -599.52799 0.0083468827 -0.0004098346 0.0071250426 0.01832544 -599.52799 0 1045000 -599.52799 -599.52799 0.0016795693 0.0007668821 0.0037024454 0.00056938031 -599.52799 0 Loop time of 1.19215 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.52614598 -599.527992171 -599.527992171 Force two-norm initial, final = 2.50514 6.81488e-06 Force max component initial, final = 1.64022 6.26437e-06 Final line search alpha, max atom move = 1 6.26437e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91135 | 0.91135 | 0.91135 | 0.0 | 76.45 Neigh | 0.12317 | 0.12317 | 0.12317 | 0.0 | 10.33 Comm | 0.043753 | 0.043753 | 0.043753 | 0.0 | 3.67 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.113 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045000 -599.35111 -599.35111 536.43234 -808.75392 1010.4832 1407.5678 -599.35111 0 1045100 -599.35842 -599.35842 -75.848915 -112.23026 -47.35992 -67.956561 -599.35842 0 1045200 -599.35852 -599.35852 0.96692429 0.61342724 0.12164278 2.1657028 -599.35852 0 1045300 -599.35852 -599.35852 -1.1553601 -1.8479088 -0.082583862 -1.5355877 -599.35852 0 1045400 -599.35852 -599.35852 0.066166823 0.22195738 0.088163577 -0.11162049 -599.35852 0 1045500 -599.35852 -599.35852 -0.015162682 -0.096415689 -0.011789001 0.062716645 -599.35852 0 1045600 -599.35852 -599.35852 0.0014915312 0.00037112785 -0.0004067308 0.0045101966 -599.35852 0 1045700 -599.35852 -599.35852 0.00016515979 0.0003892949 0.00021519949 -0.00010901503 -599.35852 0 1045800 -599.35852 -599.35852 9.4054025e-07 -7.8176166e-06 -5.1642815e-06 1.5803519e-05 -599.35852 0 1045900 -599.35852 -599.35852 -1.7364813e-07 -1.6736413e-07 -2.7371202e-07 -7.9868241e-08 -599.35852 0 1045939 -599.35852 -599.35852 -9.9284508e-09 -6.4150671e-09 -1.0933873e-08 -1.2436413e-08 -599.35852 0 Loop time of 1.65011 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.351106981 -599.358521982 -599.358521982 Force two-norm initial, final = 3.29698 4.06785e-11 Force max component initial, final = 2.3821 2.10458e-11 Final line search alpha, max atom move = 1 2.10458e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 76.10 Neigh | 0.17265 | 0.17265 | 0.17265 | 0.0 | 10.46 Comm | 0.061973 | 0.061973 | 0.061973 | 0.0 | 3.76 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.1584 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045939 -599.1379 -599.1379 659.05566 -684.74999 905.89093 1756.026 -599.1379 0 1046000 -599.14863 -599.14863 11.199599 -22.81461 55.377955 1.0354526 -599.14863 0 1046100 -599.14901 -599.14901 -7.9159369 -14.24063 -17.283607 7.7764261 -599.14901 0 1046200 -599.14902 -599.14902 -0.47059226 1.3213163 -0.4977081 -2.235385 -599.14902 0 1046300 -599.14902 -599.14902 -0.23132888 -0.32207226 0.0014257214 -0.37334009 -599.14902 0 1046400 -599.14902 -599.14902 0.066132495 0.033054204 -0.0030309421 0.16837422 -599.14902 0 1046500 -599.14902 -599.14902 -0.0042846427 -0.039930621 0.079161111 -0.052084418 -599.14902 0 1046600 -599.14902 -599.14902 -2.9592076e-06 -2.5209444e-05 4.8464435e-05 -3.2132614e-05 -599.14902 0 1046628 -599.14902 -599.14902 -6.62071e-05 -9.1987536e-05 1.9963429e-06 -0.00010863011 -599.14902 0 Loop time of 1.2815 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.137901513 -599.149018432 -599.149018432 Force two-norm initial, final = 3.62617 2.42357e-07 Force max component initial, final = 2.97238 1.83865e-07 Final line search alpha, max atom move = 1 1.83865e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91108 | 0.91108 | 0.91108 | 0.0 | 71.09 Neigh | 0.20461 | 0.20461 | 0.20461 | 0.0 | 15.97 Comm | 0.050267 | 0.050267 | 0.050267 | 0.0 | 3.92 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1146 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046628 -598.92793 -598.92793 667.11538 -564.8905 774.4017 1791.8349 -598.92793 0 1046700 -598.93878 -598.93878 60.67188 50.872512 82.089509 49.053619 -598.93878 0 1046800 -598.93904 -598.93904 1.1281502 2.7941282 2.0223445 -1.4320221 -598.93904 0 1046900 -598.93904 -598.93904 0.66004417 1.4891183 0.62904725 -0.13803306 -598.93904 0 1047000 -598.93904 -598.93904 -0.14955661 -0.10851332 -0.16768475 -0.17247176 -598.93904 0 1047100 -598.93904 -598.93904 -0.019531263 -0.013103326 0.0010472909 -0.046537755 -598.93904 0 1047200 -598.93904 -598.93904 -0.0034021217 0.0030310264 -0.0084805294 -0.0047568621 -598.93904 0 1047300 -598.93904 -598.93904 -0.0076985174 -0.0094749835 -0.0039888714 -0.0096316975 -598.93904 0 1047400 -598.93904 -598.93904 4.5347196e-08 -2.7599025e-05 2.743937e-05 2.9569636e-07 -598.93904 0 1047437 -598.93904 -598.93904 3.2926133e-08 3.2767835e-07 7.0677712e-07 -9.3567707e-07 -598.93904 0 Loop time of 1.42339 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.92793197 -598.939041661 -598.939041661 Force two-norm initial, final = 3.53026 2.30744e-09 Force max component initial, final = 3.03371 1.58409e-09 Final line search alpha, max atom move = 1 1.58409e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0799 | 1.0799 | 1.0799 | 0.0 | 75.87 Neigh | 0.15206 | 0.15206 | 0.15206 | 0.0 | 10.68 Comm | 0.053565 | 0.053565 | 0.053565 | 0.0 | 3.76 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1367 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047437 -598.7456 -598.7456 593.64252 -426.72925 632.39914 1575.2577 -598.7456 0 1047500 -598.75393 -598.75393 36.533184 -7.2798142 111.91808 4.9612881 -598.75393 0 1047600 -598.75421 -598.75421 -1.487625 -5.0610408 2.2865428 -1.6883768 -598.75421 0 1047700 -598.75423 -598.75423 -0.92213155 0.8792025 -0.48334163 -3.1622555 -598.75423 0 1047800 -598.75423 -598.75423 0.051952738 0.20304255 0.034055086 -0.081239423 -598.75423 0 1047900 -598.75423 -598.75423 -0.049522531 0.030705587 -0.13314899 -0.046124186 -598.75423 0 1048000 -598.75423 -598.75423 -0.00081342603 6.9416505e-05 -0.0023854374 -0.00012425722 -598.75423 0 1048007 -598.75423 -598.75423 0.00034307693 0.00037067532 0.00047369454 0.00018486093 -598.75423 0 Loop time of 1.07322 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.745604376 -598.754227833 -598.754227833 Force two-norm initial, final = 3.04446 2.85734e-06 Force max component initial, final = 2.66766 8.02319e-07 Final line search alpha, max atom move = 1 8.02319e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74029 | 0.74029 | 0.74029 | 0.0 | 68.98 Neigh | 0.19658 | 0.19658 | 0.19658 | 0.0 | 18.32 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 3.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.09288 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048007 -598.60384 -598.60384 454.02482 -315.07153 453.51337 1223.6326 -598.60384 0 1048100 -598.60909 -598.60909 -35.164795 -22.20934 7.2226139 -90.50766 -598.60909 0 1048200 -598.60911 -598.60911 -0.76484525 -0.35695954 -1.4677362 -0.46984004 -598.60911 0 1048300 -598.60911 -598.60911 1.2169141 0.40899945 2.5081204 0.7336225 -598.60911 0 1048400 -598.60911 -598.60911 -0.15197556 -0.090624833 -0.1005169 -0.26478493 -598.60911 0 1048500 -598.60911 -598.60911 0.029030327 0.013847954 0.043240447 0.030002579 -598.60911 0 1048522 -598.60911 -598.60911 0.024867142 0.077639052 -0.0033918744 0.00035424897 -598.60911 0 Loop time of 0.937992 on 1 procs for 515 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.603838074 -598.609112326 -598.609112326 Force two-norm initial, final = 2.33746 0.000135987 Force max component initial, final = 2.07264 0.000131538 Final line search alpha, max atom move = 1 0.000131538 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68286 | 0.68286 | 0.68286 | 0.0 | 72.80 Neigh | 0.13127 | 0.13127 | 0.13127 | 0.0 | 13.99 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 3.93 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.08629 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048522 -598.50961 -598.50961 314.44167 -188.27914 304.39035 827.2138 -598.50961 0 1048600 -598.51198 -598.51198 -28.694783 -31.24561 -0.10181507 -54.736924 -598.51198 0 1048700 -598.51201 -598.51201 -0.0016930424 1.3884694 1.492753 -2.8863015 -598.51201 0 1048800 -598.51201 -598.51201 -0.20871463 -0.13807154 0.099756732 -0.5878291 -598.51201 0 1048900 -598.51201 -598.51201 -0.2004915 -0.20083861 -0.028066356 -0.37256952 -598.51201 0 1049000 -598.51201 -598.51201 -0.0035328903 -0.002739179 -0.0044509193 -0.0034085726 -598.51201 0 1049100 -598.51201 -598.51201 7.8436819e-06 3.8891014e-06 1.162489e-05 8.0170547e-06 -598.51201 0 1049200 -598.51201 -598.51201 -2.1588061e-08 -2.2407322e-07 2.4165371e-08 1.3514366e-07 -598.51201 0 1049207 -598.51201 -598.51201 1.9094553e-08 2.1898015e-08 6.4966762e-08 -2.9581119e-08 -598.51201 0 Loop time of 1.18144 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.50960996 -598.51200961 -598.51200961 Force two-norm initial, final = 1.56904 2.11785e-10 Force max component initial, final = 1.40141 1.10073e-10 Final line search alpha, max atom move = 1 1.10073e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89125 | 0.89125 | 0.89125 | 0.0 | 75.44 Neigh | 0.13328 | 0.13328 | 0.13328 | 0.0 | 11.28 Comm | 0.044874 | 0.044874 | 0.044874 | 0.0 | 3.80 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.1111 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049207 -598.46654 -598.46654 143.54369 -99.184359 141.22622 388.5892 -598.46654 0 1049300 -598.46706 -598.46706 -1.3444401 1.0616609 -9.9466264 4.8516451 -598.46706 0 1049400 -598.46707 -598.46707 1.9958557 2.0579328 2.0123109 1.9173233 -598.46707 0 1049500 -598.46707 -598.46707 0.12010107 -0.32186246 0.1290261 0.55313957 -598.46707 0 1049600 -598.46707 -598.46707 0.10933839 0.15689399 0.082198966 0.088922209 -598.46707 0 1049700 -598.46707 -598.46707 -0.043521479 0.014168032 -0.09342917 -0.051303298 -598.46707 0 1049800 -598.46707 -598.46707 -0.0034447029 -0.028169101 0.0024420545 0.015392938 -598.46707 0 1049900 -598.46707 -598.46707 0.0046020755 9.4871374e-05 -0.010229389 0.023940744 -598.46707 0 1050000 -598.46707 -598.46707 0.00072994503 -0.0014942339 0.00089814404 0.0027859249 -598.46707 0 Loop time of 1.38245 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.466541919 -598.467071166 -598.467071166 Force two-norm initial, final = 0.739724 7.17954e-06 Force max component initial, final = 0.658399 4.72024e-06 Final line search alpha, max atom move = 1 4.72024e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 77.44 Neigh | 0.12463 | 0.12463 | 0.12463 | 0.0 | 9.02 Comm | 0.051052 | 0.051052 | 0.051052 | 0.0 | 3.69 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.1351 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050000 -598.47517 -598.47517 -28.32581 3.8834976 -23.696167 -65.164761 -598.47517 0 1050100 -598.47518 -598.47518 -0.81814619 0.075281915 -0.19338884 -2.3363316 -598.47518 0 1050200 -598.47518 -598.47518 -0.23417692 -0.36133001 -0.69307011 0.35186937 -598.47518 0 1050300 -598.47518 -598.47518 -0.018446683 -0.091611795 -0.24039973 0.27667148 -598.47518 0 1050400 -598.47518 -598.47518 0.090252918 0.035163606 0.072106309 0.16348884 -598.47518 0 1050479 -598.47518 -598.47518 -0.00258447 0.031877899 -0.020226782 -0.019404528 -598.47518 0 Loop time of 0.770566 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.475167015 -598.475180809 -598.475180809 Force two-norm initial, final = 0.120543 7.57943e-05 Force max component initial, final = 0.110417 5.40141e-05 Final line search alpha, max atom move = 1 5.40141e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63822 | 0.63822 | 0.63822 | 0.0 | 82.82 Neigh | 0.02495 | 0.02495 | 0.02495 | 0.0 | 3.24 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 3.52 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.07963 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050479 -598.53543 -598.53543 -190.08056 106.81862 -173.81825 -503.24205 -598.53543 0 1050500 -598.53621 -598.53621 -31.392928 -84.667669 -63.653351 54.142236 -598.53621 0 1050600 -598.53633 -598.53633 5.2575176 5.592282 4.3038272 5.8764435 -598.53633 0 1050700 -598.53633 -598.53633 -0.77024949 -0.7894406 -0.5256191 -0.99568876 -598.53633 0 1050800 -598.53633 -598.53633 0.34014623 0.057261716 0.65098645 0.31219053 -598.53633 0 1050900 -598.53633 -598.53633 0.31036706 0.61389499 -0.0086034952 0.32580968 -598.53633 0 1051000 -598.53633 -598.53633 -0.11328069 -0.11211432 -0.042841666 -0.18488609 -598.53633 0 1051043 -598.53633 -598.53633 0.0013030869 -0.0059069923 0.0010085873 0.0088076658 -598.53633 0 Loop time of 1.0434 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.535434695 -598.53633357 -598.53633357 Force two-norm initial, final = 0.94471 3.29734e-05 Force max component initial, final = 0.852697 1.49239e-05 Final line search alpha, max atom move = 1 1.49239e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77549 | 0.77549 | 0.77549 | 0.0 | 74.32 Neigh | 0.1263 | 0.1263 | 0.1263 | 0.0 | 12.11 Comm | 0.039998 | 0.039998 | 0.039998 | 0.0 | 3.83 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.06 Other | | 0.1008 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051043 -598.64563 -598.64563 -318.39656 247.78554 -315.70661 -887.26861 -598.64563 0 1051100 -598.64846 -598.64846 -130.21521 -79.945147 -166.88572 -143.81475 -598.64846 0 1051200 -598.64858 -598.64858 -1.4396628 -2.7871274 -0.62368785 -0.90817304 -598.64858 0 1051300 -598.64859 -598.64859 -1.4487989 -2.2871745 -0.97286424 -1.0863581 -598.64859 0 1051400 -598.64859 -598.64859 0.99244915 3.4559396 -3.8941144 3.4155222 -598.64859 0 1051500 -598.64859 -598.64859 -0.039015803 -0.04621821 0.29723823 -0.36806743 -598.64859 0 1051600 -598.64859 -598.64859 -0.002775258 -0.0022725434 -0.0043434967 -0.0017097339 -598.64859 0 1051688 -598.64859 -598.64859 1.1911684e-05 6.430688e-05 5.3067238e-06 -3.3878552e-05 -598.64859 0 Loop time of 1.19102 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.645625324 -598.648585717 -598.648585717 Force two-norm initial, final = 1.69508 1.238e-07 Force max component initial, final = 1.50328 1.08935e-07 Final line search alpha, max atom move = 1 1.08935e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8658 | 0.8658 | 0.8658 | 0.0 | 72.69 Neigh | 0.16779 | 0.16779 | 0.16779 | 0.0 | 14.09 Comm | 0.046172 | 0.046172 | 0.046172 | 0.0 | 3.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.1104 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051688 -598.80141 -598.80141 -468.08193 312.65346 -464.37337 -1252.5259 -598.80141 0 1051700 -598.80622 -598.80622 -92.092066 -213.82242 -137.25402 74.800243 -598.80622 0 1051800 -598.80728 -598.80728 -8.3210881 5.2578778 50.264992 -80.486134 -598.80728 0 1051900 -598.80733 -598.80733 1.5748041 1.4393751 1.0646442 2.220393 -598.80733 0 1052000 -598.80733 -598.80733 1.440894 1.2226186 0.97016933 2.129894 -598.80733 0 1052100 -598.80733 -598.80733 -0.062917747 -0.085580893 -0.021960518 -0.081211829 -598.80733 0 1052200 -598.80733 -598.80733 -0.019436983 -0.0053802851 0.0081550901 -0.061085755 -598.80733 0 1052300 -598.80733 -598.80733 -0.079363508 -0.1326029 -0.072303281 -0.033184346 -598.80733 0 1052400 -598.80733 -598.80733 -0.00045055192 0.00044906731 -0.023150352 0.021349629 -598.80733 0 1052418 -598.80733 -598.80733 0.0002072059 -0.00030891928 0.00027445927 0.00065607772 -598.80733 0 Loop time of 1.38973 on 1 procs for 730 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.801407495 -598.807331638 -598.807331638 Force two-norm initial, final = 2.3872 9.5147e-06 Force max component initial, final = 2.12186 2.07541e-06 Final line search alpha, max atom move = 1 2.07541e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98842 | 0.98842 | 0.98842 | 0.0 | 71.12 Neigh | 0.21866 | 0.21866 | 0.21866 | 0.0 | 15.73 Comm | 0.054348 | 0.054348 | 0.054348 | 0.0 | 3.91 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1272 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 198 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052418 -598.99381 -598.99381 -557.69008 431.55592 -599.71765 -1504.9085 -598.99381 0 1052500 -599.00255 -599.00255 -24.462592 -31.243239 -33.134105 -9.0104336 -599.00255 0 1052600 -599.00265 -599.00265 -1.2780706 -1.2429551 -1.6175184 -0.97373838 -599.00265 0 1052700 -599.00266 -599.00266 -0.9462012 -0.12856073 -2.0309367 -0.67910622 -599.00266 0 1052800 -599.00266 -599.00266 -0.10033975 -0.076477321 -0.046086332 -0.17845559 -599.00266 0 1052900 -599.00266 -599.00266 -0.0092754705 -0.17690227 -0.039752724 0.18882858 -599.00266 0 1053000 -599.00266 -599.00266 -0.0068200081 -0.039947763 -0.036585976 0.056073714 -599.00266 0 1053036 -599.00266 -599.00266 -0.15837167 -0.18739991 -0.1294557 -0.15825942 -599.00266 0 Loop time of 1.16441 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.993811275 -599.002658296 -599.002658296 Force two-norm initial, final = 2.91624 0.000480335 Force max component initial, final = 2.54894 0.000317306 Final line search alpha, max atom move = 1 0.000317306 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83493 | 0.83493 | 0.83493 | 0.0 | 71.70 Neigh | 0.17606 | 0.17606 | 0.17606 | 0.0 | 15.12 Comm | 0.045463 | 0.045463 | 0.045463 | 0.0 | 3.90 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.1071 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 157 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053036 -599.20654 -599.20654 -616.53553 541.87459 -731.33179 -1660.1494 -599.20654 0 1053100 -599.21685 -599.21685 -38.290587 -27.043422 -114.63479 26.806454 -599.21685 0 1053200 -599.21725 -599.21725 -2.2015704 -2.3481856 -1.9248668 -2.3316588 -599.21725 0 1053300 -599.21726 -599.21726 0.013247442 1.9123129 -0.56135472 -1.3112159 -599.21726 0 1053400 -599.21726 -599.21726 -0.017134059 -0.30494441 -0.35561227 0.60915451 -599.21726 0 1053500 -599.21726 -599.21726 -0.033136426 -0.12949341 -0.27818714 0.30827127 -599.21726 0 1053600 -599.21726 -599.21726 -0.08241426 0.041816286 -0.24872148 -0.040337586 -599.21726 0 1053700 -599.21726 -599.21726 0.02840409 0.084757923 -0.068442825 0.06889717 -599.21726 0 1053800 -599.21726 -599.21726 0.0056811755 0.0048848491 0.0023205176 0.0098381596 -599.21726 0 1053900 -599.21726 -599.21726 0.00021506232 0.0005618065 -0.0011639071 0.0012472876 -599.21726 0 1054000 -599.21726 -599.21726 1.1740667e-05 2.8983544e-05 2.4583109e-05 -1.8344653e-05 -599.21726 0 1054099 -599.21726 -599.21726 -3.8988078e-08 -5.4401161e-08 -3.8672524e-08 -2.3890549e-08 -599.21726 0 Loop time of 1.90604 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.206536451 -599.217263316 -599.217263316 Force two-norm initial, final = 3.2873 1.21207e-10 Force max component initial, final = 2.81126 9.20854e-11 Final line search alpha, max atom move = 1 9.20854e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 75.72 Neigh | 0.20316 | 0.20316 | 0.20316 | 0.0 | 10.66 Comm | 0.072323 | 0.072323 | 0.072323 | 0.0 | 3.79 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.07 Other | | 0.1858 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 187 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054099 -599.41231 -599.41231 -575.49981 665.76484 -844.39646 -1547.8678 -599.41231 0 1054100 -599.41291 -599.41291 320.93324 654.97234 144.35954 163.46786 -599.41291 0 1054200 -599.42192 -599.42192 16.168055 108.06368 24.254024 -83.813537 -599.42192 0 1054300 -599.42205 -599.42205 0.96046046 5.8020316 -10.78235 7.8616997 -599.42205 0 1054400 -599.42206 -599.42206 -1.9489407 -1.4972025 -0.74299267 -3.6066268 -599.42206 0 1054500 -599.42206 -599.42206 0.29721547 0.21386169 0.31809126 0.35969347 -599.42206 0 1054600 -599.42206 -599.42206 0.17578066 0.18452029 0.09945915 0.24336252 -599.42206 0 1054700 -599.42206 -599.42206 0.10795229 0.084623308 0.076608774 0.1626248 -599.42206 0 1054800 -599.42206 -599.42206 0.082063782 0.089518109 0.089146744 0.067526493 -599.42206 0 1054900 -599.42206 -599.42206 -0.016319673 -0.0078715711 -0.022607074 -0.018480375 -599.42206 0 1055000 -599.42206 -599.42206 -0.00034413802 -0.00019370659 -0.00042300807 -0.00041569941 -599.42206 0 1055100 -599.42206 -599.42206 -4.8901372e-06 -4.2864914e-05 1.0729752e-05 1.746475e-05 -599.42206 0 1055200 -599.42206 -599.42206 -1.8502722e-07 -4.3145722e-06 6.5508147e-06 -2.7913242e-06 -599.42206 0 1055219 -599.42206 -599.42206 -2.363242e-07 -9.2759975e-07 2.5635014e-06 -2.3448742e-06 -599.42206 0 Loop time of 2.01291 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.412310934 -599.422058391 -599.422058391 Force two-norm initial, final = 3.2651 6.11246e-09 Force max component initial, final = 2.62048 4.33959e-09 Final line search alpha, max atom move = 1 4.33959e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 75.20 Neigh | 0.22838 | 0.22838 | 0.22838 | 0.0 | 11.35 Comm | 0.076727 | 0.076727 | 0.076727 | 0.0 | 3.81 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.07 Other | | 0.1925 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055219 -599.5672 -599.5672 -424.28499 791.61991 -918.30466 -1146.1702 -599.5672 0 1055300 -599.57264 -599.57264 -10.830832 3.7994905 -38.530709 2.2387217 -599.57264 0 1055400 -599.57275 -599.57275 -2.1904085 1.6669408 -3.3650711 -4.8730952 -599.57275 0 1055500 -599.57275 -599.57275 -0.70235709 -2.1565589 0.60045258 -0.55096493 -599.57275 0 1055600 -599.57275 -599.57275 0.031601198 0.39087439 2.1782587 -2.4743295 -599.57275 0 1055700 -599.57275 -599.57275 -0.36846789 -0.14972482 -0.77990136 -0.17577749 -599.57275 0 1055800 -599.57275 -599.57275 0.012129617 0.021897145 -0.0031366546 0.01762836 -599.57275 0 1055900 -599.57275 -599.57275 0.00074051329 -0.00028786655 0.0013830701 0.0011263363 -599.57275 0 1056000 -599.57275 -599.57275 6.6505225e-09 -1.1107494e-07 4.0880638e-09 1.2693844e-07 -599.57275 0 1056025 -599.57275 -599.57275 -2.6697625e-08 -1.9453616e-07 -8.5374695e-08 1.9981798e-07 -599.57275 0 Loop time of 1.42096 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.567204813 -599.572754961 -599.572754961 Force two-norm initial, final = 2.87087 5.02432e-10 Force max component initial, final = 1.94 3.38227e-10 Final line search alpha, max atom move = 1 3.38227e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 75.77 Neigh | 0.1551 | 0.1551 | 0.1551 | 0.0 | 10.92 Comm | 0.052897 | 0.052897 | 0.052897 | 0.0 | 3.72 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1352 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056025 -599.61507 -599.61507 -119.77392 908.03391 -927.6868 -339.66887 -599.61507 0 1056100 -599.61591 -599.61591 6.9092252 -0.92113241 20.033051 1.6157569 -599.61591 0 1056200 -599.61592 -599.61592 0.12283958 0.087497817 0.3443852 -0.063364266 -599.61592 0 1056300 -599.61592 -599.61592 -0.032221292 -0.1325763 0.5551569 -0.51924447 -599.61592 0 1056400 -599.61592 -599.61592 -0.042460085 -0.0019945149 -0.051348463 -0.074037277 -599.61592 0 1056500 -599.61592 -599.61592 0.040472664 0.053432801 0.017595629 0.050389563 -599.61592 0 1056600 -599.61592 -599.61592 -2.3073476e-05 -0.00035264395 4.2559413e-05 0.0002408641 -599.61592 0 1056700 -599.61592 -599.61592 -5.5543446e-06 2.4897083e-08 -6.3621538e-06 -1.0325777e-05 -599.61592 0 1056800 -599.61592 -599.61592 4.7307054e-08 5.1902507e-07 -2.8031521e-07 -9.6788696e-08 -599.61592 0 1056845 -599.61592 -599.61592 1.7209999e-08 -2.6613609e-09 1.9076847e-08 3.5214511e-08 -599.61592 0 Loop time of 1.32507 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.615073671 -599.615922971 -599.615922971 Force two-norm initial, final = 2.27603 6.84404e-11 Force max component initial, final = 1.56995 5.95956e-11 Final line search alpha, max atom move = 1 5.95956e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 80.90 Neigh | 0.070078 | 0.070078 | 0.070078 | 0.0 | 5.29 Comm | 0.047799 | 0.047799 | 0.047799 | 0.0 | 3.61 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.07 Other | | 0.1341 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056845 -599.50368 -599.50368 329.61872 972.39705 -853.16604 869.62514 -599.50368 0 1056900 -599.50676 -599.50676 -11.584853 8.9727433 -13.857603 -29.8697 -599.50676 0 1057000 -599.50683 -599.50683 -3.8925592 -9.8474711 -12.006338 10.176132 -599.50683 0 1057100 -599.50684 -599.50684 0.69419728 0.15456992 1.7016869 0.22633503 -599.50684 0 1057200 -599.50684 -599.50684 -0.18205537 -0.19637715 0.16172168 -0.51151064 -599.50684 0 1057300 -599.50684 -599.50684 -0.008952202 -0.0054323203 -0.02315518 0.0017308943 -599.50684 0 1057400 -599.50684 -599.50684 -0.00023373574 -0.00036245612 -4.1597297e-05 -0.00029715381 -599.50684 0 1057500 -599.50684 -599.50684 0.00039793516 0.00035263034 0.00011872543 0.00072244971 -599.50684 0 1057572 -599.50684 -599.50684 3.0011739e-06 1.5602747e-06 4.0425363e-06 3.4007107e-06 -599.50684 0 Loop time of 1.31951 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.503684452 -599.50683976 -599.50683976 Force two-norm initial, final = 2.66716 9.64155e-09 Force max component initial, final = 1.64554 6.84347e-09 Final line search alpha, max atom move = 1 6.84347e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95604 | 0.95604 | 0.95604 | 0.0 | 72.45 Neigh | 0.1892 | 0.1892 | 0.1892 | 0.0 | 14.34 Comm | 0.051629 | 0.051629 | 0.051629 | 0.0 | 3.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.1216 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057572 -599.21596 -599.21596 840.65027 933.45336 -706.36063 2294.8581 -599.21596 0 1057600 -599.23272 -599.23272 13.8337 -93.552251 109.32212 25.731234 -599.23272 0 1057700 -599.23457 -599.23457 1.3089363 4.0501419 5.1277336 -5.2510667 -599.23457 0 1057800 -599.23463 -599.23463 2.9023876 0.38955076 5.2261245 3.0914874 -599.23463 0 1057900 -599.23463 -599.23463 -0.34922595 -0.35007153 -1.3680268 0.67042048 -599.23463 0 1058000 -599.23463 -599.23463 -0.10842655 -0.11942909 -0.033325072 -0.17252551 -599.23463 0 1058100 -599.23463 -599.23463 -0.0034228823 -0.006101444 0.0066883636 -0.010855567 -599.23463 0 1058200 -599.23463 -599.23463 -0.0037365478 -0.0070247755 -0.0028975936 -0.0012872743 -599.23463 0 1058300 -599.23463 -599.23463 -0.00035160294 -0.000223785 -0.00036582903 -0.0004651948 -599.23463 0 1058392 -599.23463 -599.23463 -3.0606754e-05 -1.488993e-05 -0.00014110721 6.4176882e-05 -599.23463 0 Loop time of 1.48157 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.21596409 -599.23463073 -599.23463073 Force two-norm initial, final = 4.48186 2.66955e-07 Force max component initial, final = 3.88392 2.38931e-07 Final line search alpha, max atom move = 1 2.38931e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 73.68 Neigh | 0.19142 | 0.19142 | 0.19142 | 0.0 | 12.92 Comm | 0.057392 | 0.057392 | 0.057392 | 0.0 | 3.87 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.07 Other | | 0.1399 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 169 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058392 -598.78858 -598.78858 1305.5213 802.77224 -512.81988 3626.6116 -598.78858 0 1058400 -598.81759 -598.81759 -187.88282 -477.93595 74.417585 -160.13011 -598.81759 0 1058500 -598.83126 -598.83126 1.8433487 -7.7607737 7.3479009 5.9429191 -598.83126 0 1058600 -598.83144 -598.83144 0.14183863 1.1602554 -0.15717068 -0.57756878 -598.83144 0 1058700 -598.83145 -598.83145 3.8717778 10.51395 -1.9434064 3.0447897 -598.83145 0 1058800 -598.83145 -598.83145 1.2636558 0.47932014 3.6368868 -0.32523968 -598.83145 0 1058900 -598.83145 -598.83145 0.16984496 0.030858166 0.03078853 0.44788818 -598.83145 0 1059000 -598.83145 -598.83145 0.36695401 0.73233359 0.43379959 -0.065271167 -598.83145 0 1059100 -598.83145 -598.83145 0.049109818 0.42858805 -0.13936595 -0.14189265 -598.83145 0 1059200 -598.83145 -598.83145 -0.02514148 -0.0075462533 -0.033411554 -0.034466631 -598.83145 0 1059300 -598.83145 -598.83145 0.011561521 0.033074113 0.0069144652 -0.0053040159 -598.83145 0 1059400 -598.83145 -598.83145 0.026701687 -0.025400116 0.084228247 0.021276929 -598.83145 0 1059500 -598.83145 -598.83145 0.0011846425 0.0028951357 0.0021665451 -0.0015077532 -598.83145 0 1059600 -598.83145 -598.83145 -0.0010851641 -0.0016081019 0.0052137543 -0.0068611446 -598.83145 0 1059700 -598.83145 -598.83145 -0.0046907451 -0.003457051 -0.0061849645 -0.0044302199 -598.83145 0 1059800 -598.83145 -598.83145 -0.0057545316 -0.0056169063 -0.0066548601 -0.0049918285 -598.83145 0 1059900 -598.83145 -598.83145 -3.000116e-06 -1.7920707e-05 1.1704255e-05 -2.7838966e-06 -598.83145 0 1060000 -598.83145 -598.83145 2.8306592e-08 -1.3137802e-07 -2.6309272e-07 4.7939052e-07 -598.83145 0 1060034 -598.83145 -598.83145 3.8951178e-09 -4.0984655e-09 1.104419e-08 4.7396287e-09 -598.83145 0 Loop time of 2.72318 on 1 procs for 1642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.788583857 -598.831451391 -598.831451391 Force two-norm initial, final = 6.54977 2.90443e-11 Force max component initial, final = 6.1396 1.87075e-11 Final line search alpha, max atom move = 1 1.87075e-11 Iterations, force evaluations = 1642 3284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1672 | 2.1672 | 2.1672 | 0.0 | 79.58 Neigh | 0.17783 | 0.17783 | 0.17783 | 0.0 | 6.53 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 3.71 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.02 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.07 Other | | 0.2748 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060034 -598.29036 -598.29036 1593.5501 583.54974 -334.49172 4531.5924 -598.29036 0 1060100 -598.35241 -598.35241 17.717564 19.53707 15.833036 17.782588 -598.35241 0 1060200 -598.35341 -598.35341 -10.60799 -2.9768913 -2.007837 -26.839242 -598.35341 0 1060300 -598.35347 -598.35347 -3.4471996 -5.9695762 -12.787213 8.4151904 -598.35347 0 1060400 -598.35347 -598.35347 3.2830437 5.4613886 6.1266755 -1.7389331 -598.35347 0 1060500 -598.35347 -598.35347 0.6941991 0.74650995 1.0428123 0.29327509 -598.35347 0 1060600 -598.35347 -598.35347 -0.85108972 -0.7867631 -0.61865441 -1.1478516 -598.35347 0 1060700 -598.35347 -598.35347 0.0018226534 -0.080580225 -0.069083487 0.15513167 -598.35347 0 1060800 -598.35347 -598.35347 0.00030256874 -0.00078041148 -0.0016977331 0.0033858508 -598.35347 0 1060900 -598.35347 -598.35347 -1.6865678e-05 8.673398e-05 -9.6889661e-05 -4.0441352e-05 -598.35347 0 1061000 -598.35347 -598.35347 -5.4218709e-06 8.8941441e-06 -2.5111544e-06 -2.2648602e-05 -598.35347 0 1061100 -598.35347 -598.35347 -1.2973923e-07 2.5795798e-07 -5.9098585e-07 -5.6189818e-08 -598.35347 0 1061200 -598.35347 -598.35347 2.1783427e-09 -3.8414821e-09 -2.2707131e-09 1.2647223e-08 -598.35347 0 Loop time of 2.09091 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.29036102 -598.353473756 -598.353473756 Force two-norm initial, final = 8.00935 3.2269e-11 Force max component initial, final = 7.67512 2.1418e-11 Final line search alpha, max atom move = 1 2.1418e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5261 | 1.5261 | 1.5261 | 0.0 | 72.99 Neigh | 0.28626 | 0.28626 | 0.28626 | 0.0 | 13.69 Comm | 0.081684 | 0.081684 | 0.081684 | 0.0 | 3.91 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.06 Other | | 0.1953 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 256 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061200 -597.78287 -597.78287 1687.5193 362.03627 -199.49543 4900.017 -597.78287 0 1061300 -597.85384 -597.85384 -31.357571 24.821925 -14.279328 -104.61531 -597.85384 0 1061400 -597.85452 -597.85452 -10.046852 -55.617126 31.215525 -5.7389552 -597.85452 0 1061500 -597.85454 -597.85454 1.2114012 2.9328244 2.4532188 -1.7518394 -597.85454 0 1061600 -597.85454 -597.85454 0.011987624 -0.010012082 -0.051652966 0.09762792 -597.85454 0 1061700 -597.85454 -597.85454 0.023499971 0.036813442 0.030335207 0.0033512629 -597.85454 0 1061712 -597.85454 -597.85454 -0.0074229527 -0.0012272418 0.013037912 -0.034079529 -597.85454 0 Loop time of 1.04761 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.782869596 -597.85454466 -597.85454466 Force two-norm initial, final = 8.60012 8.0949e-05 Force max component initial, final = 8.30375 5.77473e-05 Final line search alpha, max atom move = 1 5.77473e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66107 | 0.66107 | 0.66107 | 0.0 | 63.10 Neigh | 0.25742 | 0.25742 | 0.25742 | 0.0 | 24.57 Comm | 0.044026 | 0.044026 | 0.044026 | 0.0 | 4.20 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.08442 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 245 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061712 -597.30368 -597.30368 1632.3578 125.11744 -104.87603 4876.8319 -597.30368 0 1061800 -597.37249 -597.37249 -205.82261 -12.162279 -398.26607 -207.03949 -597.37249 0 1061900 -597.3732 -597.3732 -2.8562542 -2.6776354 -7.8958514 2.0047243 -597.3732 0 1062000 -597.37322 -597.37322 3.8472112 4.1106634 4.1640748 3.2668955 -597.37322 0 1062100 -597.37322 -597.37322 -0.272485 -1.3767398 1.1856975 -0.62641269 -597.37322 0 1062200 -597.37322 -597.37322 -0.053344097 -0.011639302 -0.14445345 -0.0039395357 -597.37322 0 1062300 -597.37322 -597.37322 0.0018708226 -0.0072980988 0.010452499 0.0024580671 -597.37322 0 1062363 -597.37322 -597.37322 -0.00089300607 -0.00096558284 -8.6768872e-05 -0.0016266665 -597.37322 0 Loop time of 1.22156 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.30367665 -597.373218623 -597.373218623 Force two-norm initial, final = 8.53255 3.67184e-06 Force max component initial, final = 8.26956 2.75813e-06 Final line search alpha, max atom move = 1 2.75813e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85953 | 0.85953 | 0.85953 | 0.0 | 70.36 Neigh | 0.20196 | 0.20196 | 0.20196 | 0.0 | 16.53 Comm | 0.048527 | 0.048527 | 0.048527 | 0.0 | 3.97 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.06 Other | | 0.1107 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062363 -596.87071 -596.87071 1514.4768 0.31157989 -45.995661 4589.1144 -596.87071 0 1062400 -596.92767 -596.92767 312.04383 -82.906905 162.16431 856.8741 -596.92767 0 1062500 -596.93124 -596.93124 -7.443906 -13.705925 -1.1403071 -7.4854864 -596.93124 0 1062600 -596.93159 -596.93159 0.68671752 0.19215314 0.81551995 1.0524795 -596.93159 0 1062700 -596.9316 -596.9316 -0.25235019 -0.33371164 -0.34175189 -0.081587042 -596.9316 0 1062800 -596.9316 -596.9316 0.197855 0.18817089 0.23803085 0.16736326 -596.9316 0 1062900 -596.9316 -596.9316 -0.1238896 -0.045846669 -0.22289183 -0.10293031 -596.9316 0 1063000 -596.9316 -596.9316 -0.034322925 -0.10196264 -0.043902956 0.042896823 -596.9316 0 1063056 -596.9316 -596.9316 -0.075566049 -0.077519157 -0.053971434 -0.095207557 -596.9316 0 Loop time of 1.35076 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.870709521 -596.931597246 -596.931597246 Force two-norm initial, final = 8.02303 0.000262337 Force max component initial, final = 7.78657 0.000161537 Final line search alpha, max atom move = 1 0.000161537 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93113 | 0.93113 | 0.93113 | 0.0 | 68.93 Neigh | 0.2451 | 0.2451 | 0.2451 | 0.0 | 18.15 Comm | 0.053224 | 0.053224 | 0.053224 | 0.0 | 3.94 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.06 Other | | 0.1203 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 Neighbor list builds = 226 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063056 -596.48999 -596.48999 1357.367 -83.843593 -12.486656 4168.4313 -596.48999 0 1063100 -596.53688 -596.53688 102.51336 208.72658 -159.41379 258.2273 -596.53688 0 1063200 -596.53991 -596.53991 -47.045188 -9.7589948 -16.310538 -115.06603 -596.53991 0 1063300 -596.53997 -596.53997 3.4192732 6.7773302 -0.36221275 3.8427021 -596.53997 0 1063400 -596.53998 -596.53998 6.1043064 6.4864173 -8.127044 19.953546 -596.53998 0 1063500 -596.53998 -596.53998 0.014232084 0.152694 0.023229194 -0.13322694 -596.53998 0 1063600 -596.53998 -596.53998 0.42499174 0.40783111 0.49770742 0.36943669 -596.53998 0 1063700 -596.53998 -596.53998 0.0023773274 -0.018557902 0.02652594 -0.00083605596 -596.53998 0 1063800 -596.53998 -596.53998 0.035629469 -0.06205377 0.046048171 0.12289401 -596.53998 0 1063806 -596.53998 -596.53998 0.027224169 -0.030422871 0.022291166 0.089804213 -596.53998 0 Loop time of 1.42624 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.489987117 -596.53997975 -596.53997975 Force two-norm initial, final = 7.28531 0.00018722 Force max component initial, final = 7.07705 0.000152464 Final line search alpha, max atom move = 1 0.000152464 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 71.26 Neigh | 0.22377 | 0.22377 | 0.22377 | 0.0 | 15.69 Comm | 0.055356 | 0.055356 | 0.055356 | 0.0 | 3.88 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.06 Other | | 0.1297 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063806 -596.58433 -596.58433 -137.98034 -32.302228 49.744497 -431.3833 -596.58433 0 1063900 -596.58495 -596.58495 0.41262787 3.4548204 3.5064564 -5.7233932 -596.58495 0 1064000 -596.58496 -596.58496 -1.9258263 -0.018057281 -3.1141323 -2.6452893 -596.58496 0 1064100 -596.58496 -596.58496 -0.19322513 -0.20519387 -0.28441622 -0.090065282 -596.58496 0 1064200 -596.58496 -596.58496 0.023998389 0.0061598379 0.068114978 -0.0022796488 -596.58496 0 1064227 -596.58496 -596.58496 -0.016981043 0.018120179 -0.028647586 -0.040415722 -596.58496 0 Loop time of 0.812896 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.58433105 -596.584957499 -596.584957499 Force two-norm initial, final = 0.760422 0.000105838 Force max component initial, final = 0.732808 6.8656e-05 Final line search alpha, max atom move = 1 6.8656e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57196 | 0.57196 | 0.57196 | 0.0 | 70.36 Neigh | 0.13556 | 0.13556 | 0.13556 | 0.0 | 16.68 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 3.89 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.07325 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064227 -596.2084 -596.2084 1172.5191 -143.81013 7.2652575 3654.1023 -596.2084 0 1064300 -596.24575 -596.24575 4.2339809 190.48517 -123.56234 -54.220883 -596.24575 0 1064400 -596.24681 -596.24681 5.8372915 15.782415 -9.4390828 11.168542 -596.24681 0 1064500 -596.24683 -596.24683 0.16146017 -0.20114379 0.3506014 0.33492288 -596.24683 0 1064600 -596.24683 -596.24683 -0.88669128 -0.37049882 -2.6609101 0.37133513 -596.24683 0 1064700 -596.24683 -596.24683 0.77357191 1.7983109 -0.47543178 0.99783664 -596.24683 0 1064800 -596.24683 -596.24683 -0.280155 0.20871921 -0.47267972 -0.57650449 -596.24683 0 1064900 -596.24683 -596.24683 -0.11188731 -0.14403216 0.084938297 -0.27656805 -596.24683 0 1065000 -596.24683 -596.24683 -9.7318434e-05 -0.0012085338 -0.0018072978 0.0027238763 -596.24683 0 1065100 -596.24683 -596.24683 -4.6430898e-06 -0.00016362758 -6.598137e-05 0.00021567969 -596.24683 0 1065172 -596.24683 -596.24683 -2.0449789e-06 -2.8669094e-05 -1.7572479e-05 4.0106637e-05 -596.24683 0 Loop time of 1.69951 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.208398779 -596.246826992 -596.246826992 Force two-norm initial, final = 6.38775 9.09592e-08 Force max component initial, final = 6.20696 6.81255e-08 Final line search alpha, max atom move = 1 6.81255e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 74.95 Neigh | 0.19646 | 0.19646 | 0.19646 | 0.0 | 11.56 Comm | 0.064772 | 0.064772 | 0.064772 | 0.0 | 3.81 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1632 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065172 -595.93271 -595.93271 985.8462 -176.5939 19.993007 3114.1395 -595.93271 0 1065200 -595.95823 -595.95823 -44.085152 -55.134801 -57.647182 -19.473474 -595.95823 0 1065300 -595.9609 -595.9609 3.4083269 -2.1711493 9.5405171 2.8556128 -595.9609 0 1065400 -595.96094 -595.96094 -0.95325195 1.2951429 -1.2925357 -2.8623631 -595.96094 0 1065500 -595.96095 -595.96095 -0.20385352 -0.021258215 0.03380753 -0.62410989 -595.96095 0 1065600 -595.96095 -595.96095 -0.17828367 -0.1220311 -0.63489753 0.22207762 -595.96095 0 1065700 -595.96095 -595.96095 -0.0098983491 -0.004918311 -0.021004612 -0.0037721245 -595.96095 0 1065800 -595.96095 -595.96095 -0.0043525043 0.013825816 -0.0099050071 -0.016978322 -595.96095 0 1065824 -595.96095 -595.96095 -0.00032789087 0.00093724098 -0.002203374 0.00028246043 -595.96095 0 Loop time of 1.19995 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.932707936 -595.960947047 -595.960947047 Force two-norm initial, final = 5.44811 6.52163e-06 Force max component initial, final = 5.29245 3.74609e-06 Final line search alpha, max atom move = 1 3.74609e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8556 | 0.8556 | 0.8556 | 0.0 | 71.30 Neigh | 0.18794 | 0.18794 | 0.18794 | 0.0 | 15.66 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 3.93 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.1084 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065824 -595.70588 -595.70588 798.43664 -189.66439 9.5726378 2575.4017 -595.70588 0 1065900 -595.72507 -595.72507 -1.0644637 54.515508 -44.960027 -12.748873 -595.72507 0 1066000 -595.72546 -595.72546 -0.66917977 -2.561653 -4.6684459 5.2225596 -595.72546 0 1066100 -595.72546 -595.72546 3.131316 5.024753 7.0393106 -2.6701156 -595.72546 0 1066200 -595.72547 -595.72547 -0.44189491 -0.89083181 -0.16855916 -0.26629376 -595.72547 0 1066300 -595.72547 -595.72547 -0.12241507 -0.076945519 -0.20457128 -0.085728399 -595.72547 0 1066400 -595.72547 -595.72547 -0.24055132 -0.27566889 -0.40886883 -0.037116246 -595.72547 0 1066500 -595.72547 -595.72547 -0.020188668 -0.0019045663 -0.012258514 -0.046402924 -595.72547 0 1066600 -595.72547 -595.72547 -0.0026490296 -0.0037571889 -0.0009585476 -0.0032313522 -595.72547 0 1066700 -595.72547 -595.72547 0.00055732611 0.0012608184 -0.00074020535 0.0011513653 -595.72547 0 1066718 -595.72547 -595.72547 0.00063581615 0.00057858023 0.0009314178 0.00039745043 -595.72547 0 Loop time of 1.62994 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.705880176 -595.725465948 -595.725465948 Force two-norm initial, final = 4.51015 1.98925e-06 Force max component initial, final = 4.37881 1.58417e-06 Final line search alpha, max atom move = 1 1.58417e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 73.19 Neigh | 0.22143 | 0.22143 | 0.22143 | 0.0 | 13.59 Comm | 0.062901 | 0.062901 | 0.062901 | 0.0 | 3.86 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1513 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066718 -595.5254 -595.5254 633.31254 -167.76953 11.555048 2056.1521 -595.5254 0 1066800 -595.53788 -595.53788 21.616065 138.44065 -14.777753 -58.814702 -595.53788 0 1066900 -595.53803 -595.53803 -0.13591987 -3.9261905 5.0593462 -1.5409153 -595.53803 0 1067000 -595.53804 -595.53804 -0.36534816 -0.34594254 -0.47397073 -0.27613121 -595.53804 0 1067100 -595.53804 -595.53804 0.0067102353 -0.0043620563 -0.067841981 0.092334743 -595.53804 0 1067142 -595.53804 -595.53804 -0.09538641 -0.097216477 -0.075157487 -0.11378527 -595.53804 0 Loop time of 0.858353 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.525397945 -595.538036367 -595.538036367 Force two-norm initial, final = 3.60268 0.000385697 Force max component initial, final = 3.49727 0.000193536 Final line search alpha, max atom move = 1 0.000193536 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55978 | 0.55978 | 0.55978 | 0.0 | 65.22 Neigh | 0.19089 | 0.19089 | 0.19089 | 0.0 | 22.24 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 4.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.05 Other | | 0.07159 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067142 -595.38892 -595.38892 474.02118 -140.48569 14.624327 1547.9249 -595.38892 0 1067200 -595.39599 -595.39599 25.778009 25.385527 15.801504 36.146997 -595.39599 0 1067300 -595.39622 -595.39622 2.7297315 2.9506127 2.9899671 2.2486147 -595.39622 0 1067400 -595.39623 -595.39623 -0.19567311 0.061011163 -0.87175989 0.22372939 -595.39623 0 1067500 -595.39623 -595.39623 0.0077878748 -0.023228848 0.0020584475 0.044534025 -595.39623 0 1067564 -595.39623 -595.39623 0.025962398 -0.09559963 0.064423039 0.10906378 -595.39623 0 Loop time of 0.819197 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.388920513 -595.396233019 -595.396233019 Force two-norm initial, final = 2.71469 0.000271357 Force max component initial, final = 2.63364 0.000185562 Final line search alpha, max atom move = 1 0.000185562 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56113 | 0.56113 | 0.56113 | 0.0 | 68.50 Neigh | 0.15317 | 0.15317 | 0.15317 | 0.0 | 18.70 Comm | 0.032718 | 0.032718 | 0.032718 | 0.0 | 3.99 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.05 Other | | 0.07164 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067564 -595.29447 -595.29447 326.02592 -100.31986 5.4383172 1072.9593 -595.29447 0 1067600 -595.29773 -595.29773 4.9569813 19.072181 -10.946335 6.7450987 -595.29773 0 1067700 -595.298 -595.298 -4.1387373 -8.7756498 -5.5398751 1.899313 -595.298 0 1067800 -595.29802 -595.29802 0.71844657 1.3761185 -0.66371717 1.4429384 -595.29802 0 1067900 -595.29802 -595.29802 0.85472159 0.45465907 1.5589811 0.55052459 -595.29802 0 1068000 -595.29802 -595.29802 0.033072966 -0.0037155691 0.089709505 0.013224963 -595.29802 0 1068100 -595.29802 -595.29802 0.023371984 0.06391864 -0.018718434 0.024915746 -595.29802 0 1068130 -595.29802 -595.29802 0.0080179793 0.0090855391 0.020105025 -0.0051366265 -595.29802 0 Loop time of 1.05391 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.294473523 -595.298016861 -595.298016861 Force two-norm initial, final = 1.88159 5.26175e-05 Force max component initial, final = 1.82596 3.42198e-05 Final line search alpha, max atom move = 1 3.42198e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7696 | 0.7696 | 0.7696 | 0.0 | 73.02 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 13.59 Comm | 0.040887 | 0.040887 | 0.040887 | 0.0 | 3.88 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.09936 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068130 -595.24078 -595.24078 190.44572 -58.10273 18.322867 611.11703 -595.24078 0 1068200 -595.24192 -595.24192 2.1625858 2.6927231 -2.5568243 6.3518585 -595.24192 0 1068300 -595.24195 -595.24195 2.0207748 8.0258894 -3.2174387 1.2538736 -595.24195 0 1068400 -595.24195 -595.24195 -0.37791007 0.69148866 -1.3531982 -0.47202066 -595.24195 0 1068500 -595.24195 -595.24195 -0.45321549 -0.96873966 -0.24332777 -0.14757905 -595.24195 0 1068600 -595.24195 -595.24195 -0.011639069 -0.0059171477 -0.01897978 -0.01002028 -595.24195 0 1068700 -595.24195 -595.24195 0.00021529337 0.00015249129 0.0002729488 0.00022044002 -595.24195 0 1068800 -595.24195 -595.24195 2.1959952e-05 2.6828598e-05 2.6716406e-05 1.2334851e-05 -595.24195 0 1068900 -595.24195 -595.24195 -5.7427972e-09 -1.3530923e-07 -8.3110041e-08 2.0119088e-07 -595.24195 0 1068905 -595.24195 -595.24195 1.0561122e-07 7.3139178e-08 1.1180405e-07 1.3189042e-07 -595.24195 0 Loop time of 1.38149 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.240783628 -595.24194848 -595.24194848 Force two-norm initial, final = 1.07209 3.52459e-10 Force max component initial, final = 1.04017 2.24489e-10 Final line search alpha, max atom move = 1 2.24489e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 76.19 Neigh | 0.14118 | 0.14118 | 0.14118 | 0.0 | 10.22 Comm | 0.051863 | 0.051863 | 0.051863 | 0.0 | 3.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.1347 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51747 ave 51747 max 51747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51747 Ave neighs/atom = 446.095 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068905 -595.22724 -595.22724 60.204166 12.537987 0.58846959 167.48604 -595.22724 0 1069000 -595.22732 -595.22732 -2.8486802 0.8187941 -7.4513691 -1.9134655 -595.22732 0 1069100 -595.22732 -595.22732 0.37360615 0.18798714 0.081120852 0.85171045 -595.22732 0 1069200 -595.22732 -595.22732 0.1959669 0.50127246 0.32443553 -0.23780729 -595.22732 0 1069300 -595.22732 -595.22732 -0.020748867 -0.016609435 0.0015640992 -0.047201266 -595.22732 0 1069323 -595.22732 -595.22732 -0.037967697 -0.075709731 -0.059731421 0.021538061 -595.22732 0 Loop time of 0.723647 on 1 procs for 418 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.227235112 -595.227320571 -595.227320571 Force two-norm initial, final = 0.292744 0.000176136 Force max component initial, final = 0.285102 0.00012888 Final line search alpha, max atom move = 1 0.00012888 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56651 | 0.56651 | 0.56651 | 0.0 | 78.29 Neigh | 0.056954 | 0.056954 | 0.056954 | 0.0 | 7.87 Comm | 0.026441 | 0.026441 | 0.026441 | 0.0 | 3.65 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.07315 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069323 -595.25342 -595.25342 -77.108215 30.104732 3.9203557 -265.34973 -595.25342 0 1069400 -595.25366 -595.25366 0.0039169213 -3.7884278 1.1580538 2.6421247 -595.25366 0 1069500 -595.25367 -595.25367 -0.34365212 -0.98084406 -0.51277055 0.46265824 -595.25367 0 1069600 -595.25367 -595.25367 0.14691689 0.15824565 0.18975934 0.092745685 -595.25367 0 1069700 -595.25367 -595.25367 -0.32982611 -0.58000078 -0.2739062 -0.13557135 -595.25367 0 1069800 -595.25367 -595.25367 -0.0050609212 -0.0090834585 -0.009801819 0.003702514 -595.25367 0 1069900 -595.25367 -595.25367 -0.0045722224 -0.0096360911 -0.0053763817 0.0012958056 -595.25367 0 1070000 -595.25367 -595.25367 -0.00070969969 -0.0016371686 0.0010262852 -0.0015182157 -595.25367 0 1070100 -595.25367 -595.25367 -7.0953693e-09 3.8628631e-07 2.7391788e-07 -6.814903e-07 -595.25367 0 1070136 -595.25367 -595.25367 1.4160832e-08 3.4764336e-08 -3.2274818e-09 1.0945643e-08 -595.25367 0 Loop time of 1.36037 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.253424151 -595.253665613 -595.253665613 Force two-norm initial, final = 0.467165 8.83075e-11 Force max component initial, final = 0.451703 5.91765e-11 Final line search alpha, max atom move = 1 5.91765e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 79.71 Neigh | 0.086621 | 0.086621 | 0.086621 | 0.0 | 6.37 Comm | 0.049844 | 0.049844 | 0.049844 | 0.0 | 3.66 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.07 Other | | 0.1385 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070136 -595.31962 -595.31962 -217.17577 62.06637 -8.2934072 -705.30027 -595.31962 0 1070200 -595.32122 -595.32122 -36.040858 -16.149865 -10.317958 -81.654752 -595.32122 0 1070300 -595.32126 -595.32126 1.7837248 -3.406168 4.4479919 4.3093504 -595.32126 0 1070400 -595.32126 -595.32126 0.17121993 0.62046893 -1.1054298 0.99862068 -595.32126 0 1070500 -595.32126 -595.32126 -0.10434754 -0.11425766 -0.082925617 -0.11585934 -595.32126 0 1070600 -595.32126 -595.32126 0.06794747 0.11018683 -0.011164714 0.10482029 -595.32126 0 1070700 -595.32126 -595.32126 0.040925473 0.027586268 0.045911664 0.049278487 -595.32126 0 1070800 -595.32126 -595.32126 0.011390639 0.01860395 -0.010038895 0.025606863 -595.32126 0 1070900 -595.32126 -595.32126 -7.347851e-05 0.00013677822 -0.00016574183 -0.00019147192 -595.32126 0 1071000 -595.32126 -595.32126 9.2852337e-05 -7.8517534e-05 0.00024457133 0.00011250321 -595.32126 0 1071100 -595.32126 -595.32126 -7.1222259e-07 -1.0499226e-06 -8.678511e-07 -2.1889401e-07 -595.32126 0 1071188 -595.32126 -595.32126 6.4626196e-09 2.2634033e-08 -2.6806215e-10 -2.9781118e-09 -595.32126 0 Loop time of 1.79656 on 1 procs for 1052 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.319622575 -595.321261636 -595.321261636 Force two-norm initial, final = 1.23611 5.38658e-11 Force max component initial, final = 1.20058 3.85234e-11 Final line search alpha, max atom move = 1 3.85234e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4118 | 1.4118 | 1.4118 | 0.0 | 78.58 Neigh | 0.13663 | 0.13663 | 0.13663 | 0.0 | 7.60 Comm | 0.066579 | 0.066579 | 0.066579 | 0.0 | 3.71 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.06 Other | | 0.1802 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071188 -595.42686 -595.42686 -355.93044 82.069889 -21.009312 -1128.8519 -595.42686 0 1071200 -595.43032 -595.43032 -43.626731 -69.233553 -8.1390008 -53.507638 -595.43032 0 1071300 -595.43107 -595.43107 -29.372657 -10.862726 -55.384344 -21.8709 -595.43107 0 1071400 -595.43113 -595.43113 -1.871742 0.65688162 -6.2305303 -0.041577288 -595.43113 0 1071500 -595.43113 -595.43113 -0.036608663 -0.021221702 0.062830861 -0.15143515 -595.43113 0 1071600 -595.43113 -595.43113 0.0093323647 0.016543139 0.011972449 -0.00051849408 -595.43113 0 1071700 -595.43113 -595.43113 -0.00072592229 -0.0010728488 0.0015594572 -0.0026643753 -595.43113 0 1071768 -595.43113 -595.43113 -0.0003893462 0.0044151713 -0.0037729087 -0.0018103012 -595.43113 0 Loop time of 1.07708 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.426857351 -595.431127765 -595.431127765 Force two-norm initial, final = 1.97615 1.05186e-05 Force max component initial, final = 1.92134 7.51322e-06 Final line search alpha, max atom move = 1 7.51322e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77131 | 0.77131 | 0.77131 | 0.0 | 71.61 Neigh | 0.1646 | 0.1646 | 0.1646 | 0.0 | 15.28 Comm | 0.042108 | 0.042108 | 0.042108 | 0.0 | 3.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.09829 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071768 -595.57695 -595.57695 -463.40184 137.00483 -6.4866606 -1520.7237 -595.57695 0 1071800 -595.58416 -595.58416 26.409505 50.942338 -60.623095 88.909272 -595.58416 0 1071900 -595.58497 -595.58497 -6.9348473 -7.514004 -8.7493279 -4.5412101 -595.58497 0 1072000 -595.58499 -595.58499 -0.94860247 -3.0168877 1.5013559 -1.3302756 -595.58499 0 1072100 -595.58499 -595.58499 0.26783291 -0.096404173 -0.03920214 0.93910506 -595.58499 0 1072200 -595.58499 -595.58499 -0.051119505 0.29528709 -0.24563402 -0.20301159 -595.58499 0 1072300 -595.58499 -595.58499 0.0014015817 0.002651864 0.026077306 -0.024524425 -595.58499 0 1072331 -595.58499 -595.58499 -0.00016023724 0.0016825084 -0.003925234 0.0017620138 -595.58499 0 Loop time of 1.05071 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.576952965 -595.584991902 -595.584991902 Force two-norm initial, final = 2.66698 8.44083e-06 Force max component initial, final = 2.58782 6.67807e-06 Final line search alpha, max atom move = 1 6.67807e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7531 | 0.7531 | 0.7531 | 0.0 | 71.68 Neigh | 0.15909 | 0.15909 | 0.15909 | 0.0 | 15.14 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 3.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.09656 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 446.862 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072331 -595.77194 -595.77194 -611.16232 134.59953 -22.964504 -1945.122 -595.77194 0 1072400 -595.78473 -595.78473 -61.301684 -29.090066 -109.24754 -45.567445 -595.78473 0 1072500 -595.78515 -595.78515 -7.9006806 -16.518714 -7.5785285 0.39520069 -595.78515 0 1072600 -595.7852 -595.7852 -0.27348792 -0.01333167 -3.0253814 2.2182493 -595.7852 0 1072700 -595.7852 -595.7852 -0.061760629 -0.1376838 0.21365282 -0.26125091 -595.7852 0 1072800 -595.78521 -595.78521 -0.13835959 -0.14857436 -0.097653091 -0.16885132 -595.78521 0 1072900 -595.78521 -595.78521 -0.14307989 -0.18842648 -0.09360109 -0.14721211 -595.78521 0 1073000 -595.78521 -595.78521 0.052513066 0.062609121 0.049719089 0.045210987 -595.78521 0 1073086 -595.78521 -595.78521 0.00017004136 0.0084281124 -0.00086031219 -0.0070576762 -595.78521 0 Loop time of 1.46055 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.771942503 -595.785205039 -595.785205039 Force two-norm initial, final = 3.40469 2.96229e-05 Force max component initial, final = 3.30919 1.43334e-05 Final line search alpha, max atom move = 1 1.43334e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 69.84 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 17.16 Comm | 0.057499 | 0.057499 | 0.057499 | 0.0 | 3.94 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1313 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073086 -596.01428 -596.01428 -745.32957 144.09476 -31.628139 -2348.4553 -596.01428 0 1073100 -596.03096 -596.03096 511.16166 417.75566 716.04236 399.68696 -596.03096 0 1073200 -596.03395 -596.03395 -1.5029891 3.6734984 -5.2314083 -2.9510574 -596.03395 0 1073300 -596.03401 -596.03401 -0.66888607 1.2039729 -14.097267 10.886636 -596.03401 0 1073400 -596.03401 -596.03401 0.37493653 0.30518488 0.49175799 0.32786671 -596.03401 0 1073500 -596.03401 -596.03401 0.33519997 0.11615009 0.51276648 0.37668335 -596.03401 0 1073600 -596.03401 -596.03401 0.099802875 0.22357429 0.040950921 0.034883415 -596.03401 0 1073700 -596.03401 -596.03401 0.096328828 0.082190699 0.038064061 0.16873172 -596.03401 0 1073800 -596.03401 -596.03401 0.38433782 0.42711376 0.49020536 0.23569434 -596.03401 0 1073877 -596.03401 -596.03401 -0.0040511652 -0.0070048561 0.00080258951 -0.0059512289 -596.03401 0 Loop time of 1.49761 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.014276977 -596.034012643 -596.034012643 Force two-norm initial, final = 4.10884 4.24769e-05 Force max component initial, final = 3.99406 1.19081e-05 Final line search alpha, max atom move = 1 1.19081e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 71.76 Neigh | 0.22459 | 0.22459 | 0.22459 | 0.0 | 15.00 Comm | 0.058815 | 0.058815 | 0.058815 | 0.0 | 3.93 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1384 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073877 -596.30637 -596.30637 -870.8744 137.37453 -17.469187 -2732.5285 -596.30637 0 1073900 -596.33106 -596.33106 17.286874 -29.816262 -3.7457376 85.422621 -596.33106 0 1074000 -596.33363 -596.33363 20.925985 32.625547 25.809939 4.3424702 -596.33363 0 1074100 -596.33374 -596.33374 -34.677329 -74.756642 -6.2543796 -23.020967 -596.33374 0 1074200 -596.33375 -596.33375 3.9956188 3.7789086 -0.19222782 8.4001758 -596.33375 0 1074300 -596.33375 -596.33375 -1.0319831 -1.2767099 -0.90337234 -0.91586702 -596.33375 0 1074400 -596.33375 -596.33375 -0.39417186 -0.31078933 -0.45606322 -0.41566302 -596.33375 0 1074500 -596.33375 -596.33375 0.10774424 0.10245778 0.10713592 0.11363901 -596.33375 0 1074600 -596.33375 -596.33375 0.039027853 0.034421162 0.037496358 0.045166038 -596.33375 0 1074700 -596.33375 -596.33375 0.00032651466 0.0001044789 0.0014291817 -0.00055411667 -596.33375 0 1074800 -596.33375 -596.33375 0.00015736152 3.3851998e-05 -0.0007162152 0.0011544477 -596.33375 0 1074900 -596.33375 -596.33375 2.430352e-06 5.6939529e-06 3.9375707e-06 -2.3404678e-06 -596.33375 0 1074910 -596.33375 -596.33375 3.0401992e-05 4.4081355e-05 1.9924746e-05 2.7199875e-05 -596.33375 0 Loop time of 1.8141 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.306368315 -596.333747969 -596.333747969 Force two-norm initial, final = 4.77853 9.55955e-08 Force max component initial, final = 4.64541 7.49015e-08 Final line search alpha, max atom move = 1 7.49015e-08 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 77.37 Neigh | 0.16437 | 0.16437 | 0.16437 | 0.0 | 9.06 Comm | 0.066666 | 0.066666 | 0.066666 | 0.0 | 3.67 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.07 Other | | 0.178 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074910 -596.64981 -596.64981 -990.56179 121.24143 -0.0081861969 -3092.9186 -596.64981 0 1075000 -596.6851 -596.6851 -27.473547 47.160303 -99.932788 -29.648155 -596.6851 0 1075100 -596.68578 -596.68578 7.7877618 26.764136 -0.38647693 -3.0143736 -596.68578 0 1075200 -596.6858 -596.6858 11.680565 9.2258717 19.757045 6.0587777 -596.6858 0 1075300 -596.68581 -596.68581 -1.1345948 1.6208598 -0.55205417 -4.4725901 -596.68581 0 1075400 -596.68581 -596.68581 -0.052351695 -0.32692354 0.7612925 -0.59142404 -596.68581 0 1075500 -596.68581 -596.68581 -0.043709125 -0.053859448 -0.058090283 -0.019177644 -596.68581 0 1075600 -596.68581 -596.68581 -0.0040948332 -0.041785328 -0.014412099 0.043912928 -596.68581 0 1075700 -596.68581 -596.68581 -3.7677035e-06 -1.0426187e-05 -1.0267269e-05 9.390346e-06 -596.68581 0 1075800 -596.68581 -596.68581 5.6170277e-07 5.5882391e-07 -1.5786112e-07 1.2841455e-06 -596.68581 0 1075834 -596.68581 -596.68581 -1.5568569e-08 1.2064063e-08 -9.4996645e-10 -5.7819802e-08 -596.68581 0 Loop time of 1.6773 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.649813015 -596.685807623 -596.685807623 Force two-norm initial, final = 5.40723 1.32291e-10 Force max component initial, final = 5.25567 9.82525e-11 Final line search alpha, max atom move = 1 9.82525e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 73.68 Neigh | 0.22069 | 0.22069 | 0.22069 | 0.0 | 13.16 Comm | 0.06349 | 0.06349 | 0.06349 | 0.0 | 3.79 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.156 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 193 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075834 -597.04469 -597.04469 -1125.0364 49.74109 0.56117062 -3425.4114 -597.04469 0 1075900 -597.08871 -597.08871 -0.57633481 102.78661 8.3462473 -112.86186 -597.08871 0 1076000 -597.08975 -597.08975 3.79077 -0.4347588 -8.598106 20.405175 -597.08975 0 1076100 -597.08981 -597.08981 -0.05975915 -0.61805496 1.4236466 -0.98486914 -597.08981 0 1076200 -597.08981 -597.08981 -2.6285094 0.04843514 -3.0899812 -4.8439822 -597.08981 0 1076300 -597.08981 -597.08981 -0.98117654 -0.50780131 -0.83071891 -1.6050094 -597.08981 0 1076400 -597.08981 -597.08981 0.078454257 -0.69374846 0.43240742 0.49670381 -597.08981 0 1076500 -597.08981 -597.08981 -0.038735331 -0.33468168 0.065583213 0.15289247 -597.08981 0 1076599 -597.08981 -597.08981 0.005314084 0.05324865 -0.084324007 0.04701761 -597.08981 0 Loop time of 1.44267 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.044691097 -597.089808522 -597.089808522 Force two-norm initial, final = 5.98535 0.000229401 Force max component initial, final = 5.81762 0.00014314 Final line search alpha, max atom move = 1 0.00014314 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 72.05 Neigh | 0.21213 | 0.21213 | 0.21213 | 0.0 | 14.70 Comm | 0.056587 | 0.056587 | 0.056587 | 0.0 | 3.92 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.07 Other | | 0.1334 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076599 -597.48586 -597.48586 -1210.4545 -23.095731 47.691727 -3655.9596 -597.48586 0 1076600 -597.488 -597.488 535.42527 799.0059 802.76843 4.5014958 -597.488 0 1076700 -597.53739 -597.53739 57.199746 112.35466 5.4499038 53.794671 -597.53739 0 1076800 -597.53884 -597.53884 -3.7536333 10.952353 -17.756204 -4.4570487 -597.53884 0 1076900 -597.53886 -597.53886 2.6595154 2.2161482 2.7059887 3.0564093 -597.53886 0 1077000 -597.53887 -597.53887 -0.41071484 -2.4065438 0.8637527 0.31064659 -597.53887 0 1077100 -597.53887 -597.53887 0.57025201 1.3772408 0.49714895 -0.16363374 -597.53887 0 1077200 -597.53887 -597.53887 -0.41366302 0.21104562 -0.78041375 -0.67162093 -597.53887 0 1077300 -597.53887 -597.53887 -0.019467351 -0.036492581 -0.32693663 0.30502715 -597.53887 0 1077400 -597.53887 -597.53887 -0.16850029 -0.45213242 -0.17769441 0.12432597 -597.53887 0 1077500 -597.53887 -597.53887 -0.071310955 -0.04110791 0.0078927762 -0.18071773 -597.53887 0 1077600 -597.53887 -597.53887 -0.036351794 -0.1825758 0.052211255 0.021309168 -597.53887 0 1077700 -597.53887 -597.53887 -0.056826034 -0.10932612 -0.054457816 -0.0066941631 -597.53887 0 1077798 -597.53887 -597.53887 -0.012901927 0.00092464485 -0.032245607 -0.0073848203 -597.53887 0 Loop time of 2.17804 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.485856553 -597.538870787 -597.538870787 Force two-norm initial, final = 6.3913 5.7106e-05 Force max component initial, final = 6.2056 5.47035e-05 Final line search alpha, max atom move = 1 5.47035e-05 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6171 | 1.6171 | 1.6171 | 0.0 | 74.25 Neigh | 0.27084 | 0.27084 | 0.27084 | 0.0 | 12.43 Comm | 0.083254 | 0.083254 | 0.083254 | 0.0 | 3.82 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.06 Other | | 0.2052 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 242 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077798 -597.96047 -597.96047 -1291.5125 -149.93158 78.135766 -3802.7418 -597.96047 0 1077800 -597.96328 -597.96328 -495.08299 -709.63412 -747.24718 -28.367679 -597.96328 0 1077900 -598.01761 -598.01761 -169.12598 -108.65891 -116.4154 -282.30362 -598.01761 0 1078000 -598.01833 -598.01833 -4.5639217 -3.6419987 -1.0028975 -9.0468689 -598.01833 0 1078100 -598.01834 -598.01834 6.2331139 8.6962736 6.1414272 3.8616408 -598.01834 0 1078200 -598.01834 -598.01834 -0.45388367 -1.2701213 -0.58971267 0.49818295 -598.01834 0 1078300 -598.01834 -598.01834 0.18253997 -0.091920125 0.34969322 0.28984681 -598.01834 0 1078400 -598.01834 -598.01834 0.22626979 0.5694456 -0.13473537 0.24409914 -598.01834 0 1078500 -598.01834 -598.01834 0.097399946 0.085304082 0.10572671 0.10116905 -598.01834 0 1078600 -598.01834 -598.01834 0.020477234 -0.01447721 -0.048713557 0.12462247 -598.01834 0 1078700 -598.01834 -598.01834 0.026421677 0.10038408 0.060725038 -0.081844087 -598.01834 0 1078800 -598.01834 -598.01834 0.019452908 0.040311528 -0.017499123 0.035546318 -598.01834 0 1078881 -598.01834 -598.01834 0.003474418 0.01909851 -0.017751464 0.0090762077 -598.01834 0 Loop time of 2.00034 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.960473517 -598.018344257 -598.018344257 Force two-norm initial, final = 6.65283 5.03833e-05 Force max component initial, final = 6.45081 3.23742e-05 Final line search alpha, max atom move = 1 3.23742e-05 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 73.69 Neigh | 0.25948 | 0.25948 | 0.25948 | 0.0 | 12.97 Comm | 0.076452 | 0.076452 | 0.076452 | 0.0 | 3.82 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.06 Other | | 0.1888 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 Neighbor list builds = 239 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078881 -598.4429 -598.4429 -1272.4828 -296.2204 169.20395 -3690.432 -598.4429 0 1078900 -598.49003 -598.49003 5.3356402 -28.670351 455.88968 -411.21241 -598.49003 0 1079000 -598.49854 -598.49854 -26.431776 -5.6839514 -123.1971 49.58572 -598.49854 0 1079100 -598.49872 -598.49872 -3.5280503 -3.6893484 -3.7442323 -3.1505704 -598.49872 0 1079200 -598.49874 -598.49874 0.27123369 -0.69468688 -0.6769791 2.185367 -598.49874 0 1079300 -598.49874 -598.49874 1.2430855 -0.62270396 3.8529741 0.49898648 -598.49874 0 1079400 -598.49874 -598.49874 0.35190465 0.65424952 0.43690341 -0.035438978 -598.49874 0 1079500 -598.49874 -598.49874 -0.058211989 0.39767219 0.036015638 -0.60832379 -598.49874 0 1079600 -598.49874 -598.49874 -0.48513843 -0.97774 -0.584653 0.10697771 -598.49874 0 1079700 -598.49874 -598.49874 -0.10806522 -0.12281914 0.068502373 -0.26987888 -598.49874 0 1079800 -598.49874 -598.49874 -0.013315948 -0.037194815 0.0046239065 -0.0073769346 -598.49874 0 1079900 -598.49874 -598.49874 -0.0055862374 0.0018509366 -0.013988976 -0.0046206729 -598.49874 0 1080000 -598.49874 -598.49874 0.0011382893 0.00098463683 0.0010258618 0.0014043692 -598.49874 0 1080060 -598.49874 -598.49874 4.2187036e-06 7.1696911e-05 4.0293791e-05 -9.9334591e-05 -598.49874 0 Loop time of 2.17637 on 1 procs for 1179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.442901379 -598.498742805 -598.498742805 Force two-norm initial, final = 6.48065 2.19382e-07 Force max component initial, final = 6.25644 1.6842e-07 Final line search alpha, max atom move = 1 1.6842e-07 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 72.31 Neigh | 0.31844 | 0.31844 | 0.31844 | 0.0 | 14.63 Comm | 0.084032 | 0.084032 | 0.084032 | 0.0 | 3.86 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.06 Other | | 0.1985 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 290 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080060 -598.88954 -598.88954 -1178.2763 -488.79914 284.58408 -3330.6137 -598.88954 0 1080100 -598.93208 -598.93208 -151.73814 -38.346775 -343.69665 -73.170977 -598.93208 0 1080200 -598.93444 -598.93444 23.752404 59.524355 -14.559272 26.292128 -598.93444 0 1080300 -598.93462 -598.93462 -2.5762138 13.602281 3.6497818 -24.980704 -598.93462 0 1080400 -598.93464 -598.93464 -0.87135436 -0.34909214 -1.131803 -1.1331679 -598.93464 0 1080500 -598.93464 -598.93464 0.72353501 0.41709796 0.75155695 1.0019501 -598.93464 0 1080600 -598.93464 -598.93464 0.055767932 -0.019055096 -0.075054222 0.26141311 -598.93464 0 1080700 -598.93464 -598.93464 -0.005963339 -0.020238975 0.023774751 -0.021425793 -598.93464 0 1080800 -598.93464 -598.93464 -0.0003627437 -0.00037447562 -0.00034831173 -0.00036544376 -598.93464 0 1080900 -598.93464 -598.93464 -1.8614487e-08 1.6645073e-07 3.4487259e-08 -2.5678145e-07 -598.93464 0 1080971 -598.93464 -598.93464 -2.5771008e-08 -1.465758e-08 -1.7209906e-08 -4.5445537e-08 -598.93464 0 Loop time of 1.73357 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.889538935 -598.934639999 -598.934639999 Force two-norm initial, final = 5.90262 9.33055e-11 Force max component initial, final = 5.64317 7.70084e-11 Final line search alpha, max atom move = 1 7.70084e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 70.53 Neigh | 0.28651 | 0.28651 | 0.28651 | 0.0 | 16.53 Comm | 0.067823 | 0.067823 | 0.067823 | 0.0 | 3.91 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.1554 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 252 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080971 -599.24262 -599.24262 -905.85186 -661.19104 462.3032 -2518.6677 -599.24262 0 1081000 -599.2662 -599.2662 27.740655 -56.44293 106.05262 33.612276 -599.2662 0 1081100 -599.26883 -599.26883 -10.979673 -9.1701574 2.4961501 -26.265013 -599.26883 0 1081200 -599.26888 -599.26888 0.8151073 4.4151245 -1.0250845 -0.94471818 -599.26888 0 1081300 -599.26889 -599.26889 0.043038449 0.26134707 0.18958469 -0.32181641 -599.26889 0 1081400 -599.26889 -599.26889 -0.19995009 -0.20960086 -0.30686372 -0.083385689 -599.26889 0 1081500 -599.26889 -599.26889 -0.074129089 0.33388403 -0.34523595 -0.21103535 -599.26889 0 1081600 -599.26889 -599.26889 0.1510686 0.25668757 0.13348025 0.063037976 -599.26889 0 1081700 -599.26889 -599.26889 -0.015717156 -0.05819566 0.0075868531 0.0034573386 -599.26889 0 1081729 -599.26889 -599.26889 -0.04849285 -0.060237634 -0.070293862 -0.014947054 -599.26889 0 Loop time of 1.27496 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.242620688 -599.26888782 -599.26888782 Force two-norm initial, final = 4.61649 0.000186254 Force max component initial, final = 4.26531 0.000118981 Final line search alpha, max atom move = 1 0.000118981 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93963 | 0.93963 | 0.93963 | 0.0 | 73.70 Neigh | 0.17139 | 0.17139 | 0.17139 | 0.0 | 13.44 Comm | 0.049476 | 0.049476 | 0.049476 | 0.0 | 3.88 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.1135 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081729 -599.44614 -599.44614 -546.20492 -847.28195 651.23422 -1442.567 -599.44614 0 1081800 -599.45428 -599.45428 -13.616513 -22.360888 -10.789554 -7.6990982 -599.45428 0 1081900 -599.45443 -599.45443 -1.1312143 2.0665185 -2.7461702 -2.7139912 -599.45443 0 1082000 -599.45443 -599.45443 -0.71244845 -3.7873854 1.88175 -0.23170995 -599.45443 0 1082100 -599.45443 -599.45443 0.49785235 -2.1918108 2.125127 1.5602408 -599.45443 0 1082200 -599.45443 -599.45443 0.029667961 0.074520454 0.041341959 -0.026858528 -599.45443 0 1082300 -599.45443 -599.45443 0.088209906 0.017512165 0.15719116 0.089926392 -599.45443 0 1082389 -599.45443 -599.45443 -0.010775293 0.0041822149 -0.035824415 -0.00068367787 -599.45443 0 Loop time of 1.10006 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.446139766 -599.45443452 -599.45443452 Force two-norm initial, final = 3.10478 0.000100543 Force max component initial, final = 2.44205 6.06203e-05 Final line search alpha, max atom move = 1 6.06203e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82543 | 0.82543 | 0.82543 | 0.0 | 75.04 Neigh | 0.13282 | 0.13282 | 0.13282 | 0.0 | 12.07 Comm | 0.041428 | 0.041428 | 0.041428 | 0.0 | 3.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.09957 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 133 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082389 -599.4778 -599.4778 -87.391624 -882.02197 809.83896 -189.99186 -599.4778 0 1082400 -599.47822 -599.47822 3.6247883 83.721967 -50.654439 -22.193163 -599.47822 0 1082500 -599.47825 -599.47825 1.2849929 1.5162872 1.6546422 0.68404921 -599.47825 0 1082600 -599.47825 -599.47825 -0.3311474 -0.53218847 -0.100865 -0.36038874 -599.47825 0 1082700 -599.47825 -599.47825 -0.1677447 -0.2610127 0.15559381 -0.3978152 -599.47825 0 1082800 -599.47825 -599.47825 0.0028883053 0.070113441 0.33835192 -0.39980045 -599.47825 0 1082900 -599.47825 -599.47825 -0.015768041 0.0026749692 -0.054942565 0.004963473 -599.47825 0 1083000 -599.47825 -599.47825 0.0011088053 -0.0052239617 0.024514333 -0.015963956 -599.47825 0 1083021 -599.47825 -599.47825 -0.0016530777 -0.0044140713 0.00055212619 -0.0010972879 -599.47825 0 Loop time of 0.990104 on 1 procs for 632 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.477803796 -599.47825293 -599.47825293 Force two-norm initial, final = 2.05345 9.88384e-06 Force max component initial, final = 1.49282 7.4723e-06 Final line search alpha, max atom move = 1 7.4723e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78785 | 0.78785 | 0.78785 | 0.0 | 79.57 Neigh | 0.070458 | 0.070458 | 0.070458 | 0.0 | 7.12 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 3.61 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.09521 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083021 -599.36597 -599.36597 344.17806 -837.27704 942.89097 926.92026 -599.36597 0 1083100 -599.36931 -599.36931 -6.0768736 -25.073422 -14.004349 20.847151 -599.36931 0 1083200 -599.36937 -599.36937 -13.415934 -13.309569 -8.9635197 -17.974714 -599.36937 0 1083300 -599.36937 -599.36937 -0.22185973 0.56087432 -0.8328031 -0.39365042 -599.36937 0 1083400 -599.36937 -599.36937 1.3180578 1.7083989 0.50685691 1.7389178 -599.36937 0 1083500 -599.36937 -599.36937 -0.013672531 -0.050521071 -0.0063852188 0.015888697 -599.36937 0 1083567 -599.36937 -599.36937 0.021890211 0.02168786 0.026663317 0.017319457 -599.36937 0 Loop time of 0.901538 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.36596888 -599.369367723 -599.369367723 Force two-norm initial, final = 2.68007 7.66926e-05 Force max component initial, final = 1.59579 4.5122e-05 Final line search alpha, max atom move = 1 4.5122e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6595 | 0.6595 | 0.6595 | 0.0 | 73.15 Neigh | 0.1289 | 0.1289 | 0.1289 | 0.0 | 14.30 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 3.83 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.07792 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083567 -599.1702 -599.1702 589.52886 -746.68149 913.22637 1602.0417 -599.1702 0 1083600 -599.17868 -599.17868 -226.89294 205.31728 -192.92361 -693.0725 -599.17868 0 1083700 -599.17949 -599.17949 -0.71426095 1.9270924 -11.049443 6.9795672 -599.17949 0 1083800 -599.17952 -599.17952 0.13119256 2.3066067 -3.4640145 1.5509854 -599.17952 0 1083900 -599.17952 -599.17952 -0.28758604 -0.14096139 -0.28206254 -0.43973418 -599.17952 0 1084000 -599.17952 -599.17952 0.082648403 0.17368194 -0.0071481318 0.081411403 -599.17952 0 1084094 -599.17952 -599.17952 -0.0016012051 0.0011803452 -6.3246755e-05 -0.0059207139 -599.17952 0 Loop time of 0.893335 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.170204933 -599.179516208 -599.179516208 Force two-norm initial, final = 3.4431 1.5346e-05 Force max component initial, final = 2.7117 1.00211e-05 Final line search alpha, max atom move = 1 1.00211e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64174 | 0.64174 | 0.64174 | 0.0 | 71.84 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 15.58 Comm | 0.03517 | 0.03517 | 0.03517 | 0.0 | 3.94 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.06 Other | | 0.07664 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084094 -598.94626 -598.94626 707.37904 -626.89061 835.25817 1913.7696 -598.94626 0 1084100 -598.95452 -598.95452 -155.31489 -865.24906 653.34618 -254.0418 -598.95452 0 1084200 -598.95869 -598.95869 7.0723421 8.1343082 9.3235982 3.7591198 -598.95869 0 1084300 -598.95882 -598.95882 3.0721629 2.9041864 2.9065294 3.405773 -598.95882 0 1084400 -598.95882 -598.95882 2.1899431 1.5626912 4.3749236 0.63221437 -598.95882 0 1084500 -598.95882 -598.95882 -0.11548028 -1.0621199 0.37134808 0.34433099 -598.95882 0 1084600 -598.95882 -598.95882 0.026716582 0.03019173 0.03290673 0.017051287 -598.95882 0 1084700 -598.95882 -598.95882 -0.001767123 0.0022743887 -0.0026075084 -0.0049682492 -598.95882 0 1084800 -598.95882 -598.95882 0.00025837156 0.00019431739 0.00024886227 0.00033193501 -598.95882 0 1084900 -598.95882 -598.95882 -8.1598241e-07 -8.3850486e-07 -6.8924933e-07 -9.2019304e-07 -598.95882 0 1084932 -598.95882 -598.95882 -1.2927267e-07 5.4971864e-07 4.8513714e-07 -1.4226738e-06 -598.95882 0 Loop time of 1.3478 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.946264838 -598.958818435 -598.958818435 Force two-norm initial, final = 3.7857 2.7184e-09 Force max component initial, final = 3.24001 2.40845e-09 Final line search alpha, max atom move = 1 2.40845e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 76.17 Neigh | 0.14529 | 0.14529 | 0.14529 | 0.0 | 10.78 Comm | 0.051199 | 0.051199 | 0.051199 | 0.0 | 3.80 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.07 Other | | 0.1236 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084932 -598.73204 -598.73204 684.07617 -524.46028 708.42171 1868.2671 -598.73204 0 1085000 -598.74364 -598.74364 -10.764331 -6.8945705 -212.95985 187.56143 -598.74364 0 1085100 -598.7439 -598.7439 -1.1442358 -0.010715351 -2.3937087 -1.0282835 -598.7439 0 1085200 -598.74391 -598.74391 0.75193866 1.1128308 -0.5279581 1.6709433 -598.74391 0 1085300 -598.74391 -598.74391 1.2130965 0.77718005 2.3721611 0.48994826 -598.74391 0 1085400 -598.74391 -598.74391 0.1777797 0.11987185 0.20817089 0.20529635 -598.74391 0 1085500 -598.74391 -598.74391 0.14432121 0.078988097 0.076822341 0.27715319 -598.74391 0 1085600 -598.74391 -598.74391 0.029636485 -0.019133571 0.07923866 0.028804368 -598.74391 0 1085621 -598.74391 -598.74391 -0.046122757 0.011335992 -0.071235701 -0.078468563 -598.74391 0 Loop time of 1.23344 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.732041821 -598.743907065 -598.743907065 Force two-norm initial, final = 3.59295 0.00022813 Force max component initial, final = 3.16377 0.000132874 Final line search alpha, max atom move = 1 0.000132874 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88197 | 0.88197 | 0.88197 | 0.0 | 71.50 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 15.64 Comm | 0.048616 | 0.048616 | 0.048616 | 0.0 | 3.94 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1089 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 182 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085621 -598.54861 -598.54861 599.08861 -396.62393 577.15207 1616.7377 -598.54861 0 1085700 -598.55736 -598.55736 54.109547 28.608074 178.33576 -44.615195 -598.55736 0 1085800 -598.55754 -598.55754 1.0673724 4.2171281 -0.74792439 -0.26708659 -598.55754 0 1085900 -598.55754 -598.55754 -0.24928926 -0.79115962 -4.6691821 4.7124739 -598.55754 0 1086000 -598.55754 -598.55754 -0.59535861 0.13813603 -0.71486864 -1.2093432 -598.55754 0 1086100 -598.55754 -598.55754 -0.18577446 -0.20964833 -0.026129574 -0.32154548 -598.55754 0 1086200 -598.55754 -598.55754 -0.014680896 0.01356446 -0.038648766 -0.018958383 -598.55754 0 1086300 -598.55754 -598.55754 -0.00252757 -0.033383254 0.010052431 0.015748113 -598.55754 0 1086376 -598.55754 -598.55754 -0.00097187884 7.7881149e-05 -0.001085797 -0.0019077207 -598.55754 0 Loop time of 1.32503 on 1 procs for 755 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.548605457 -598.557539326 -598.557539326 Force two-norm initial, final = 3.06732 1.32121e-05 Force max component initial, final = 2.7385 3.23127e-06 Final line search alpha, max atom move = 1 3.23127e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 75.62 Neigh | 0.15356 | 0.15356 | 0.15356 | 0.0 | 11.59 Comm | 0.049071 | 0.049071 | 0.049071 | 0.0 | 3.70 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.1194 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086376 -598.40743 -598.40743 459.23853 -282.3234 413.06336 1246.9756 -598.40743 0 1086400 -598.4122 -598.4122 10.047787 3.1120406 5.5019261 21.529395 -598.4122 0 1086500 -598.41279 -598.41279 -3.0612271 -20.221176 10.527046 0.51044839 -598.41279 0 1086600 -598.41281 -598.41281 -0.94720559 -1.2225107 -0.89296128 -0.72614477 -598.41281 0 1086700 -598.41281 -598.41281 -0.090923041 -0.77780833 -0.39546662 0.90050583 -598.41281 0 1086800 -598.41281 -598.41281 0.0089483593 -0.033547093 0.070658853 -0.010266683 -598.41281 0 1086856 -598.41281 -598.41281 -0.039317746 -0.044266612 -0.086561301 0.012874674 -598.41281 0 Loop time of 1.45529 on 1 procs for 480 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.407433698 -598.412812821 -598.412812821 Force two-norm initial, final = 2.34106 0.000241442 Force max component initial, final = 2.11265 0.000146676 Final line search alpha, max atom move = 1 0.000146676 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94267 | 0.94267 | 0.94267 | 0.0 | 64.77 Neigh | 0.3667 | 0.3667 | 0.3667 | 0.0 | 25.20 Comm | 0.041201 | 0.041201 | 0.041201 | 0.0 | 2.83 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.04 Other | | 0.104 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086856 -598.31417 -598.31417 294.71989 -202.39699 262.78324 823.77341 -598.31417 0 1086900 -598.31642 -598.31642 -60.941761 60.940036 -165.75623 -78.00909 -598.31642 0 1087000 -598.31656 -598.31656 3.4499958 -2.070607 12.071252 0.34934203 -598.31656 0 1087100 -598.31657 -598.31657 -2.649468 -2.1072221 -3.2878604 -2.5533215 -598.31657 0 1087200 -598.31657 -598.31657 0.031796002 0.079316675 0.0076938706 0.0083774607 -598.31657 0 1087300 -598.31657 -598.31657 0.0060411075 -0.039569719 0.061451869 -0.0037588271 -598.31657 0 1087400 -598.31657 -598.31657 0.00055070921 -0.00026043777 0.0010164915 0.00089607393 -598.31657 0 1087500 -598.31657 -598.31657 3.538529e-06 2.2635926e-05 4.2322784e-06 -1.6252617e-05 -598.31657 0 1087600 -598.31657 -598.31657 -5.6705783e-07 -3.4117617e-07 -8.1000026e-07 -5.4999705e-07 -598.31657 0 1087682 -598.31657 -598.31657 -3.7085349e-09 -5.0255791e-09 -1.1427264e-09 -4.9572991e-09 -598.31657 0 Loop time of 1.704 on 1 procs for 826 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.314167484 -598.316567342 -598.316567342 Force two-norm initial, final = 1.54736 2.48544e-11 Force max component initial, final = 1.3959 8.51724e-12 Final line search alpha, max atom move = 1 8.51724e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 76.47 Neigh | 0.15373 | 0.15373 | 0.15373 | 0.0 | 9.02 Comm | 0.058082 | 0.058082 | 0.058082 | 0.0 | 3.41 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.1879 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 129 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087682 -598.2718 -598.2718 138.30709 -92.809817 127.54003 380.19106 -598.2718 0 1087700 -598.27224 -598.27224 -9.6180714 -5.2009851 -3.3419323 -20.311297 -598.27224 0 1087800 -598.27232 -598.27232 -0.92509041 -1.5519724 -0.29250177 -0.93079707 -598.27232 0 1087900 -598.27232 -598.27232 -0.045502002 -0.37705977 0.34984712 -0.10929336 -598.27232 0 1088000 -598.27232 -598.27232 0.0078519026 0.16727911 0.01856812 -0.16229152 -598.27232 0 1088100 -598.27232 -598.27232 -0.12128065 -0.3694507 -0.59733511 0.60294388 -598.27232 0 1088200 -598.27232 -598.27232 -0.0013811971 -0.0015453964 -0.0011892355 -0.0014089594 -598.27232 0 1088293 -598.27232 -598.27232 1.3784793e-06 -3.1738963e-06 1.0358345e-05 -3.0490109e-06 -598.27232 0 Loop time of 1.31287 on 1 procs for 611 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.271798486 -598.272318786 -598.272318786 Force two-norm initial, final = 0.717137 7.4835e-08 Force max component initial, final = 0.644319 1.88475e-08 Final line search alpha, max atom move = 1 1.88475e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 78.52 Neigh | 0.10243 | 0.10243 | 0.10243 | 0.0 | 7.80 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 3.31 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.06 Other | | 0.1351 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088293 -598.2809 -598.2809 -24.240808 14.716476 -20.37328 -67.06562 -598.2809 0 1088300 -598.28091 -598.28091 -2.2216799 -4.3109763 -4.6592444 2.3051809 -598.28091 0 1088400 -598.28092 -598.28092 2.233104 2.2986224 2.2233567 2.177333 -598.28092 0 1088500 -598.28092 -598.28092 0.018048939 0.58922196 0.1159722 -0.65104734 -598.28092 0 1088600 -598.28092 -598.28092 0.0043747053 -0.007840029 -0.13573791 0.15670206 -598.28092 0 1088700 -598.28092 -598.28092 -0.045788697 -0.1365741 0.010584477 -0.011376469 -598.28092 0 1088800 -598.28092 -598.28092 -0.0016175274 -0.0082835995 0.0090191036 -0.0055880862 -598.28092 0 1088900 -598.28092 -598.28092 -0.00039194321 0.0013540927 -0.00082128493 -0.0017086374 -598.28092 0 1089000 -598.28092 -598.28092 -0.00012769131 -0.00017636827 -0.00026331448 5.6608826e-05 -598.28092 0 1089056 -598.28092 -598.28092 0.00036061606 0.00052626642 0.00047015872 8.5423049e-05 -598.28092 0 Loop time of 1.64673 on 1 procs for 763 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.280903829 -598.280919143 -598.280919143 Force two-norm initial, final = 0.124571 1.21039e-06 Force max component initial, final = 0.113664 8.91917e-07 Final line search alpha, max atom move = 1 8.91917e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 82.24 Neigh | 0.079273 | 0.079273 | 0.079273 | 0.0 | 4.81 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 3.63 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.05 Other | | 0.1523 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089056 -598.34137 -598.34137 -193.72136 98.399019 -162.79339 -516.7697 -598.34137 0 1089100 -598.34223 -598.34223 -7.5939199 -33.991086 3.6652251 7.5441014 -598.34223 0 1089200 -598.3423 -598.3423 -3.3614124 0.36174284 -6.2828985 -4.1630816 -598.3423 0 1089300 -598.3423 -598.3423 -0.92102354 -2.2154285 0.64430997 -1.1919521 -598.3423 0 1089400 -598.3423 -598.3423 0.2338013 0.096343213 0.38600296 0.21905774 -598.3423 0 1089500 -598.3423 -598.3423 0.067140503 0.056750397 0.10160442 0.043066696 -598.3423 0 1089600 -598.3423 -598.3423 0.0013795784 -0.0018448015 0.0007859836 0.005197553 -598.3423 0 1089700 -598.3423 -598.3423 -0.00018239637 -9.8758744e-05 -9.5303287e-05 -0.00035312707 -598.3423 0 1089800 -598.3423 -598.3423 7.3906613e-06 1.3295576e-05 1.2237791e-05 -3.3613831e-06 -598.3423 0 1089895 -598.3423 -598.3423 1.2849285e-08 1.6034873e-08 1.4565383e-08 7.9475987e-09 -598.3423 0 Loop time of 1.50476 on 1 procs for 839 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.341367086 -598.342298818 -598.342298818 Force two-norm initial, final = 0.958275 5.01013e-11 Force max component initial, final = 0.875824 2.71734e-11 Final line search alpha, max atom move = 1 2.71734e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1237 | 1.1237 | 1.1237 | 0.0 | 74.68 Neigh | 0.1765 | 0.1765 | 0.1765 | 0.0 | 11.73 Comm | 0.05058 | 0.05058 | 0.05058 | 0.0 | 3.36 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.1529 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 134 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089895 -598.45179 -598.45179 -316.37219 227.4061 -285.71374 -890.80892 -598.45179 0 1089900 -598.45372 -598.45372 154.12078 692.56406 78.756185 -308.95791 -598.45372 0 1090000 -598.45482 -598.45482 -1.2740051 4.0306356 -1.9610253 -5.8916255 -598.45482 0 1090100 -598.45483 -598.45483 0.18114085 2.2373935 -4.540181 2.8462101 -598.45483 0 1090200 -598.45483 -598.45483 -0.6908102 -0.92603796 -1.358573 0.21218033 -598.45483 0 1090300 -598.45483 -598.45483 0.16187895 0.48386361 -0.2689402 0.27071345 -598.45483 0 1090400 -598.45483 -598.45483 0.016386231 0.025009101 0.0091255727 0.01502402 -598.45483 0 1090409 -598.45483 -598.45483 -0.017873802 0.020828447 -0.046904283 -0.02754557 -598.45483 0 Loop time of 1.04509 on 1 procs for 514 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.451786059 -598.454834367 -598.454834367 Force two-norm initial, final = 1.67819 0.000115281 Force max component initial, final = 1.50963 7.94783e-05 Final line search alpha, max atom move = 1 7.94783e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.686 | 0.686 | 0.686 | 0.0 | 65.64 Neigh | 0.20411 | 0.20411 | 0.20411 | 0.0 | 19.53 Comm | 0.066124 | 0.066124 | 0.066124 | 0.0 | 6.33 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.08819 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52240 ave 52240 max 52240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52240 Ave neighs/atom = 450.345 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090409 -598.60824 -598.60824 -470.53836 293.18299 -424.658 -1280.1401 -598.60824 0 1090500 -598.61427 -598.61427 -14.064419 17.406935 -14.030079 -45.570113 -598.61427 0 1090600 -598.61435 -598.61435 -0.34497845 -0.24291958 -0.32859306 -0.46342272 -598.61435 0 1090700 -598.61436 -598.61436 0.14166352 0.15977416 0.23599057 0.029225844 -598.61436 0 1090800 -598.61436 -598.61436 0.019869783 0.0092768714 -0.014477341 0.064809819 -598.61436 0 1090900 -598.61436 -598.61436 -0.00034413227 -0.0017461817 0.0023985693 -0.0016847843 -598.61436 0 1091000 -598.61436 -598.61436 -2.6955911e-05 -4.2475511e-05 -2.4738706e-05 -1.3653516e-05 -598.61436 0 1091014 -598.61436 -598.61436 -7.2909435e-06 -1.2522946e-05 -2.3233561e-06 -7.026528e-06 -598.61436 0 Loop time of 1.13546 on 1 procs for 605 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.608240344 -598.614355946 -598.614355946 Force two-norm initial, final = 2.40334 2.64582e-08 Force max component initial, final = 2.16912 2.12141e-08 Final line search alpha, max atom move = 1 2.12141e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8662 | 0.8662 | 0.8662 | 0.0 | 76.29 Neigh | 0.13724 | 0.13724 | 0.13724 | 0.0 | 12.09 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 3.51 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.0913 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091014 -598.8032 -598.8032 -565.17179 402.82701 -547.94233 -1550.4 -598.8032 0 1091100 -598.81234 -598.81234 -5.7227655 -10.209277 4.931874 -11.890893 -598.81234 0 1091200 -598.81247 -598.81247 -2.2693423 -2.4509793 -3.2949844 -1.0620631 -598.81247 0 1091300 -598.81247 -598.81247 0.45495029 0.44268363 0.45506497 0.46710225 -598.81247 0 1091400 -598.81247 -598.81247 0.048623249 0.01153381 0.033043204 0.10129273 -598.81247 0 1091500 -598.81247 -598.81247 -0.0049031913 -0.0072861902 -0.0046493538 -0.0027740301 -598.81247 0 1091531 -598.81247 -598.81247 0.0040820799 0.025558606 -0.0026855521 -0.010626815 -598.81247 0 Loop time of 0.962489 on 1 procs for 517 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.803197749 -598.812472758 -598.812472758 Force two-norm initial, final = 2.94762 4.71967e-05 Force max component initial, final = 2.62656 4.32853e-05 Final line search alpha, max atom move = 1 4.32853e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67837 | 0.67837 | 0.67837 | 0.0 | 70.48 Neigh | 0.1684 | 0.1684 | 0.1684 | 0.0 | 17.50 Comm | 0.036803 | 0.036803 | 0.036803 | 0.0 | 3.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.06 Other | | 0.07824 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 172 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091531 -599.02204 -599.02204 -636.45524 495.63761 -670.32225 -1734.6811 -599.02204 0 1091600 -599.03332 -599.03332 -32.257396 -93.981218 -36.761734 33.970766 -599.03332 0 1091700 -599.03361 -599.03361 0.96755255 3.7814136 0.71676525 -1.5955212 -599.03361 0 1091800 -599.03362 -599.03362 -1.2468781 -1.0121219 -0.67133435 -2.0571782 -599.03362 0 1091900 -599.03362 -599.03362 0.0012878292 0.0022227799 0.00044305726 0.0011976505 -599.03362 0 1092000 -599.03362 -599.03362 0.00036155238 0.00039914763 0.00037517502 0.00031033451 -599.03362 0 1092100 -599.03362 -599.03362 -2.9562148e-08 5.4521633e-06 3.2028812e-06 -8.7437309e-06 -599.03362 0 1092200 -599.03362 -599.03362 -2.8549861e-09 -1.6969039e-08 -4.3586819e-09 1.2762762e-08 -599.03362 0 1092300 -599.03362 -599.03362 1.9465423e-08 2.7819269e-08 -3.341917e-08 6.399617e-08 -599.03362 0 1092326 -599.03362 -599.03362 3.5721817e-09 2.7546071e-09 7.4544144e-09 5.075235e-10 -599.03362 0 Loop time of 1.62918 on 1 procs for 795 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.022041535 -599.033617165 -599.033617165 Force two-norm initial, final = 3.34596 1.49272e-11 Force max component initial, final = 2.93809 1.26237e-11 Final line search alpha, max atom move = 1 1.26237e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 75.43 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 12.19 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 4.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.1211 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 182 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092326 -599.24006 -599.24006 -617.78876 613.99665 -774.1715 -1693.1914 -599.24006 0 1092400 -599.251 -599.251 8.0706263 11.699668 27.511096 -14.998885 -599.251 0 1092500 -599.25129 -599.25129 -5.1467744 -8.7050495 -5.7831046 -0.95216909 -599.25129 0 1092600 -599.2513 -599.2513 0.62202343 7.2746894 -2.0642717 -3.3443474 -599.2513 0 1092700 -599.2513 -599.2513 0.40135533 2.0439221 -0.5053352 -0.33452086 -599.2513 0 1092800 -599.2513 -599.2513 0.095807647 0.17550169 0.27005487 -0.15813362 -599.2513 0 1092900 -599.2513 -599.2513 -0.020183218 0.057572857 -0.087722194 -0.030400317 -599.2513 0 1093000 -599.2513 -599.2513 -0.040902031 0.063886532 -0.14170271 -0.044889918 -599.2513 0 1093100 -599.2513 -599.2513 0.024631881 0.025244454 0.035897948 0.012753241 -599.2513 0 1093200 -599.2513 -599.2513 -0.006724307 -0.0065947324 -0.01053946 -0.0030387286 -599.2513 0 1093272 -599.2513 -599.2513 -0.00011112542 -1.7870975e-05 -0.00036946323 5.3957954e-05 -599.2513 0 Loop time of 2.22702 on 1 procs for 946 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.240063575 -599.251299133 -599.251299133 Force two-norm initial, final = 3.40145 6.65014e-07 Force max component initial, final = 2.86709 6.25543e-07 Final line search alpha, max atom move = 1 6.25543e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7745 | 1.7745 | 1.7745 | 0.0 | 79.68 Neigh | 0.21027 | 0.21027 | 0.21027 | 0.0 | 9.44 Comm | 0.089969 | 0.089969 | 0.089969 | 0.0 | 4.04 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.05 Other | | 0.151 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093272 -599.41692 -599.41692 -483.37283 726.1138 -847.27161 -1328.9607 -599.41692 0 1093300 -599.4235 -599.4235 -235.57731 -474.55716 -261.02151 28.846754 -599.4235 0 1093400 -599.42416 -599.42416 -14.10834 -31.882408 6.7418842 -17.184496 -599.42416 0 1093500 -599.42418 -599.42418 -0.98223979 1.8648296 -0.33824934 -4.4732996 -599.42418 0 1093600 -599.42418 -599.42418 -1.4244909 -1.1032356 -2.2092636 -0.96097345 -599.42418 0 1093700 -599.42418 -599.42418 -0.18999573 -0.154677 -0.35405399 -0.061256205 -599.42418 0 1093800 -599.42418 -599.42418 -0.0017889316 0.008614895 -0.0030856903 -0.010895999 -599.42418 0 1093900 -599.42418 -599.42418 0.00027128221 0.00021317865 0.00027130087 0.00032936711 -599.42418 0 1094000 -599.42418 -599.42418 -9.1427552e-06 -8.5386187e-06 -8.7738827e-06 -1.0115764e-05 -599.42418 0 1094023 -599.42418 -599.42418 -2.5149056e-07 7.9104206e-06 8.1855348e-06 -1.6850427e-05 -599.42418 0 Loop time of 1.57047 on 1 procs for 751 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.416916578 -599.424184526 -599.424184526 Force two-norm initial, final = 2.99748 3.45416e-08 Force max component initial, final = 2.2498 2.85277e-08 Final line search alpha, max atom move = 1 2.85277e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 73.61 Neigh | 0.23203 | 0.23203 | 0.23203 | 0.0 | 14.77 Comm | 0.043993 | 0.043993 | 0.043993 | 0.0 | 2.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1375 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094023 -599.49807 -599.49807 -209.67123 832.276 -862.58679 -598.70289 -599.49807 0 1094100 -599.49979 -599.49979 -13.471359 19.189184 -41.30942 -18.293841 -599.49979 0 1094200 -599.49982 -599.49982 0.56268977 2.4522437 -1.6386744 0.87450002 -599.49982 0 1094300 -599.49982 -599.49982 0.45467422 0.58256896 1.8896011 -1.1081474 -599.49982 0 1094400 -599.49982 -599.49982 -0.3909475 -0.097889994 -0.79488234 -0.28007018 -599.49982 0 1094500 -599.49982 -599.49982 -0.024039032 0.081637118 0.051547164 -0.20530138 -599.49982 0 1094595 -599.49982 -599.49982 0.00018956863 -0.048383144 -0.0355008 0.08445265 -599.49982 0 Loop time of 1.15521 on 1 procs for 572 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.498074789 -599.49982139 -599.49982139 Force two-norm initial, final = 2.28385 0.000181621 Force max component initial, final = 1.46 0.000142948 Final line search alpha, max atom move = 1 0.000142948 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90285 | 0.90285 | 0.90285 | 0.0 | 78.15 Neigh | 0.13359 | 0.13359 | 0.13359 | 0.0 | 11.56 Comm | 0.034599 | 0.034599 | 0.034599 | 0.0 | 3.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.05 Other | | 0.08345 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094595 -599.42882 -599.42882 213.05967 895.00702 -801.16176 545.33374 -599.42882 0 1094600 -599.42986 -599.42986 -275.84902 -437.9373 -115.91939 -273.69036 -599.42986 0 1094700 -599.43023 -599.43023 5.4733096 11.920426 3.2828101 1.2166921 -599.43023 0 1094800 -599.43024 -599.43024 -1.125234 -1.78042 -0.47317037 -1.1221115 -599.43024 0 1094900 -599.43024 -599.43024 -0.12152405 0.103433 0.34851619 -0.81652136 -599.43024 0 1095000 -599.43024 -599.43024 -0.37216257 -0.63275727 -0.26214989 -0.22158055 -599.43024 0 1095100 -599.43024 -599.43024 -0.0068110671 0.1031073 0.0066161392 -0.13015664 -599.43024 0 1095200 -599.43024 -599.43024 1.5046942e-05 1.8111013e-05 2.134966e-05 5.6801514e-06 -599.43024 0 1095300 -599.43024 -599.43024 -2.169419e-08 3.508004e-09 -1.8034036e-08 -5.0556538e-08 -599.43024 0 1095340 -599.43024 -599.43024 3.3015617e-09 7.1106525e-08 2.1328775e-08 -8.2530614e-08 -599.43024 0 Loop time of 1.32962 on 1 procs for 745 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.428821703 -599.430237485 -599.430237485 Force two-norm initial, final = 2.24623 2.93179e-10 Force max component initial, final = 1.51476 1.39677e-10 Final line search alpha, max atom move = 1 1.39677e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 81.26 Neigh | 0.094277 | 0.094277 | 0.094277 | 0.0 | 7.09 Comm | 0.043156 | 0.043156 | 0.043156 | 0.0 | 3.25 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.06 Other | | 0.1107 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095340 -599.18346 -599.18346 715.90161 866.65777 -669.58297 1950.63 -599.18346 0 1095400 -599.19675 -599.19675 85.023865 18.958062 143.26562 92.84791 -599.19675 0 1095500 -599.19716 -599.19716 -2.7245592 -36.045841 21.016891 6.8552731 -599.19716 0 1095600 -599.19718 -599.19718 -1.9166541 -1.6895294 -1.3291067 -2.7313261 -599.19718 0 1095700 -599.19718 -599.19718 -0.18325527 -0.22219689 -0.13652313 -0.19104578 -599.19718 0 1095800 -599.19718 -599.19718 0.20403992 0.39193452 0.30526351 -0.085078268 -599.19718 0 1095900 -599.19718 -599.19718 0.0003247892 0.0012057197 -0.0010605381 0.00082918603 -599.19718 0 1096000 -599.19718 -599.19718 3.7046368e-06 -1.0141617e-05 1.5802803e-05 5.4527239e-06 -599.19718 0 1096098 -599.19718 -599.19718 3.9138332e-07 5.4129055e-07 4.7172993e-08 5.8568642e-07 -599.19718 0 Loop time of 1.40047 on 1 procs for 758 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.183457093 -599.1971778 -599.1971778 Force two-norm initial, final = 3.88727 1.3749e-09 Force max component initial, final = 3.30161 9.9125e-10 Final line search alpha, max atom move = 1 9.9125e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 75.35 Neigh | 0.16432 | 0.16432 | 0.16432 | 0.0 | 11.73 Comm | 0.04844 | 0.04844 | 0.04844 | 0.0 | 3.46 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1315 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096098 -598.78955 -598.78955 1184.3885 749.82551 -490.1639 3293.5038 -598.78955 0 1096100 -598.79181 -598.79181 30.236562 194.63104 379.19059 -483.11195 -598.79181 0 1096200 -598.82557 -598.82557 82.96615 -37.171889 124.65794 161.4124 -598.82557 0 1096300 -598.82577 -598.82577 0.63139582 -0.34503453 -3.1359378 5.3751598 -598.82577 0 1096400 -598.82578 -598.82578 1.4995791 0.77008619 1.5422856 2.1863655 -598.82578 0 1096500 -598.82578 -598.82578 0.15116462 0.24151959 0.59653033 -0.38455606 -598.82578 0 1096600 -598.82578 -598.82578 0.15586385 -0.095126822 0.72423201 -0.16151364 -598.82578 0 1096700 -598.82578 -598.82578 -0.076185641 -0.14887216 -0.07325769 -0.0064270684 -598.82578 0 1096800 -598.82578 -598.82578 0.0093712317 0.012669748 0.0039023442 0.011541603 -598.82578 0 1096900 -598.82578 -598.82578 -0.00011441229 -0.00041416657 -0.00018893818 0.00025986789 -598.82578 0 1097000 -598.82578 -598.82578 -3.4995881e-07 5.0808406e-06 -4.2799707e-06 -1.8507463e-06 -598.82578 0 1097100 -598.82578 -598.82578 -3.8087999e-08 -6.6643328e-08 -1.5142573e-08 -3.2478096e-08 -598.82578 0 1097121 -598.82578 -598.82578 9.8642849e-08 8.6349801e-08 2.1447596e-07 -4.8972172e-09 -598.82578 0 Loop time of 1.85288 on 1 procs for 1023 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.7895466 -598.825776028 -598.825776028 Force two-norm initial, final = 5.96357 3.97395e-10 Force max component initial, final = 5.57593 3.63299e-10 Final line search alpha, max atom move = 1 3.63299e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 73.02 Neigh | 0.24487 | 0.24487 | 0.24487 | 0.0 | 13.22 Comm | 0.061148 | 0.061148 | 0.061148 | 0.0 | 3.30 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.06 Other | | 0.1925 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097121 -598.31222 -598.31222 1507.581 551.82239 -318.37562 4289.2964 -598.31222 0 1097200 -598.36882 -598.36882 -17.71206 -33.277075 -27.732034 7.8729271 -598.36882 0 1097300 -598.36948 -598.36948 13.894828 33.617207 -12.323779 20.391056 -598.36948 0 1097400 -598.36949 -598.36949 -3.8274072 -20.377999 -7.362518 16.258296 -598.36949 0 1097500 -598.36949 -598.36949 -0.95500945 -0.8888529 -1.5341535 -0.44202192 -598.36949 0 1097600 -598.36949 -598.36949 0.053677528 -0.27418394 0.34533088 0.089885651 -598.36949 0 1097700 -598.36949 -598.36949 0.0036111625 -0.04855021 0.029360635 0.030023063 -598.36949 0 1097800 -598.36949 -598.36949 -0.0023524217 1.4461692e-05 0.0049858307 -0.012057558 -598.36949 0 1097900 -598.36949 -598.36949 -2.3896662e-05 -1.1825889e-05 -1.5162954e-05 -4.4701144e-05 -598.36949 0 1098000 -598.36949 -598.36949 2.5749903e-07 6.0189453e-07 -3.2966969e-09 1.7389927e-07 -598.36949 0 1098080 -598.36949 -598.36949 2.7855659e-08 2.1660329e-08 2.3671465e-08 3.8235184e-08 -598.36949 0 Loop time of 2.0278 on 1 procs for 959 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.312217043 -598.36949397 -598.36949397 Force two-norm initial, final = 7.58228 9.02597e-11 Force max component initial, final = 7.26482 6.47521e-11 Final line search alpha, max atom move = 1 6.47521e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 72.26 Neigh | 0.25476 | 0.25476 | 0.25476 | 0.0 | 12.56 Comm | 0.07748 | 0.07748 | 0.07748 | 0.0 | 3.82 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Other | | 0.229 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098080 -597.81609 -597.81609 1627.2392 330.75561 -185.08418 4736.0462 -597.81609 0 1098100 -597.87556 -597.87556 296.67398 -6.2463299 1790.2447 -893.97647 -597.87556 0 1098200 -597.88309 -597.88309 25.97989 112.61504 -189.50875 154.83337 -597.88309 0 1098300 -597.88364 -597.88364 6.9677528 15.700179 12.159233 -6.9561531 -597.88364 0 1098400 -597.88366 -597.88366 18.270265 16.33437 23.861025 14.615401 -597.88366 0 1098500 -597.88366 -597.88366 0.16400979 0.2997008 0.29933829 -0.10700972 -597.88366 0 1098600 -597.88366 -597.88366 -0.00049422204 0.015132143 -0.003477865 -0.013136944 -597.88366 0 1098700 -597.88366 -597.88366 -0.00035304123 -0.00035816752 -0.00099435633 0.00029340016 -597.88366 0 1098800 -597.88366 -597.88366 -4.0302206e-05 -4.5877547e-05 -3.3318018e-05 -4.1711053e-05 -597.88366 0 1098849 -597.88366 -597.88366 -9.989746e-09 -7.1089732e-08 4.9384611e-08 -8.2641166e-09 -597.88366 0 Loop time of 1.54822 on 1 procs for 769 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.816092209 -597.883656704 -597.883656704 Force two-norm initial, final = 8.31086 3.68684e-10 Force max component initial, final = 8.02576 1.20555e-10 Final line search alpha, max atom move = 1 1.20555e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 69.72 Neigh | 0.23714 | 0.23714 | 0.23714 | 0.0 | 15.32 Comm | 0.066421 | 0.066421 | 0.066421 | 0.0 | 4.29 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Other | | 0.1643 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098849 -597.34204 -597.34204 1605.7362 124.33439 -91.08707 4783.9614 -597.34204 0 1098900 -597.40701 -597.40701 -42.977408 -167.10361 249.04908 -210.87769 -597.40701 0 1099000 -597.40907 -597.40907 5.1995382 6.819262 2.4670934 6.3122591 -597.40907 0 1099100 -597.40929 -597.40929 -0.56352779 -2.8598138 1.7405291 -0.57129869 -597.40929 0 1099200 -597.4093 -597.4093 0.19078849 0.28877843 -0.015989276 0.2995763 -597.4093 0 1099300 -597.4093 -597.4093 0.054779842 0.084325326 0.035029772 0.044984427 -597.4093 0 1099400 -597.4093 -597.4093 -4.2747858e-05 -0.00023522412 4.1395059e-05 6.5585482e-05 -597.4093 0 1099500 -597.4093 -597.4093 -3.1940776e-05 -9.2945471e-05 6.3905663e-05 -6.678252e-05 -597.4093 0 1099517 -597.4093 -597.4093 -2.8324403e-06 1.46803e-06 -9.7617479e-06 -2.0360285e-07 -597.4093 0 Loop time of 1.75328 on 1 procs for 668 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.342037615 -597.40930093 -597.40930093 Force two-norm initial, final = 8.37032 1.94846e-08 Force max component initial, final = 8.11177 1.65616e-08 Final line search alpha, max atom move = 1 1.65616e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 69.20 Neigh | 0.303 | 0.303 | 0.303 | 0.0 | 17.28 Comm | 0.077215 | 0.077215 | 0.077215 | 0.0 | 4.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.04 Other | | 0.1589 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 238 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099517 -596.91151 -596.91151 1498.1628 -8.5348556 -32.67916 4535.7023 -596.91151 0 1099600 -596.97021 -596.97021 -76.156306 -11.852572 -104.52569 -112.09066 -596.97021 0 1099700 -596.97116 -596.97116 -44.250838 -41.283094 -77.627346 -13.842074 -596.97116 0 1099800 -596.97119 -596.97119 -3.2959318 -4.4347541 -0.87003293 -4.5830084 -596.97119 0 1099900 -596.9712 -596.9712 1.1151027 0.41872631 -1.3200842 4.2466662 -596.9712 0 1100000 -596.9712 -596.9712 -0.330848 -0.81320801 1.5310329 -1.7103688 -596.9712 0 1100100 -596.9712 -596.9712 0.022106566 -0.031864904 0.053750827 0.044433775 -596.9712 0 1100184 -596.9712 -596.9712 -0.0086991139 -0.0071916607 -0.026799974 0.0078942933 -596.9712 0 Loop time of 2.03651 on 1 procs for 667 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.911509831 -596.971201985 -596.971201985 Force two-norm initial, final = 7.92974 5.4893e-05 Force max component initial, final = 7.69557 4.54949e-05 Final line search alpha, max atom move = 1 4.54949e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 67.41 Neigh | 0.42342 | 0.42342 | 0.42342 | 0.0 | 20.79 Comm | 0.093912 | 0.093912 | 0.093912 | 0.0 | 4.61 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.04 Other | | 0.1455 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 265 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100184 -596.53152 -596.53152 1340.6706 -103.3316 -8.9775248 4134.3209 -596.53152 0 1100200 -596.57398 -596.57398 -146.23829 2.9577171 -8.2934747 -433.3791 -596.57398 0 1100300 -596.58055 -596.58055 -59.625186 -60.934054 -103.39929 -14.542214 -596.58055 0 1100400 -596.58086 -596.58086 0.81568033 2.3867411 0.021867092 0.03843284 -596.58086 0 1100500 -596.58088 -596.58088 -1.1765435 -0.44175126 -0.98141268 -2.1064665 -596.58088 0 1100600 -596.58088 -596.58088 0.52864309 0.70453382 0.37850046 0.50289499 -596.58088 0 1100700 -596.58088 -596.58088 0.00057256843 -0.03972879 0.23010197 -0.18865548 -596.58088 0 1100731 -596.58088 -596.58088 -0.046715932 -0.10872519 -0.0046105165 -0.026812087 -596.58088 0 Loop time of 1.12418 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.531524045 -596.580878691 -596.580878691 Force two-norm initial, final = 7.22688 0.000190773 Force max component initial, final = 7.01875 0.0001847 Final line search alpha, max atom move = 1 0.0001847 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73581 | 0.73581 | 0.73581 | 0.0 | 65.45 Neigh | 0.24708 | 0.24708 | 0.24708 | 0.0 | 21.98 Comm | 0.045689 | 0.045689 | 0.045689 | 0.0 | 4.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.09481 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100731 -596.63994 -596.63994 -192.10423 -56.186454 56.244594 -576.37084 -596.63994 0 1100800 -596.64103 -596.64103 2.7936994 6.2799697 28.473385 -26.372257 -596.64103 0 1100900 -596.64106 -596.64106 -0.47155986 -0.55173424 -2.1263681 1.2634228 -596.64106 0 1101000 -596.64106 -596.64106 0.36287382 0.29328928 0.25467367 0.54065853 -596.64106 0 1101100 -596.64106 -596.64106 0.021781461 0.030116785 0.06448772 -0.029260121 -596.64106 0 1101200 -596.64106 -596.64106 0.0034560232 0.0052527203 0.0046971901 0.00041815912 -596.64106 0 1101300 -596.64106 -596.64106 -0.00074780486 -0.0008632336 -0.0010425874 -0.00033759357 -596.64106 0 1101400 -596.64106 -596.64106 0.00013446888 0.00016329644 0.0001411289 9.8981294e-05 -596.64106 0 1101500 -596.64106 -596.64106 -4.8164417e-08 -3.10071e-08 -6.1646192e-08 -5.183996e-08 -596.64106 0 1101524 -596.64106 -596.64106 -7.6985937e-09 -1.5990909e-08 -1.506028e-08 7.9554082e-09 -596.64106 0 Loop time of 1.68421 on 1 procs for 793 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.63993922 -596.641057237 -596.641057237 Force two-norm initial, final = 1.01579 4.97016e-11 Force max component initial, final = 0.979045 2.71605e-11 Final line search alpha, max atom move = 1 2.71605e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 82.30 Neigh | 0.11071 | 0.11071 | 0.11071 | 0.0 | 6.57 Comm | 0.0474 | 0.0474 | 0.0474 | 0.0 | 2.81 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1389 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101524 -596.26504 -596.26504 1170.8931 -139.3976 17.760283 3634.3167 -596.26504 0 1101600 -596.30213 -596.30213 -48.038128 -60.077822 -80.269843 -3.7667191 -596.30213 0 1101700 -596.30314 -596.30314 -15.973849 -26.438297 11.92562 -33.40887 -596.30314 0 1101800 -596.30316 -596.30316 -0.28617105 -1.4986603 0.61277078 0.027376331 -596.30316 0 1101900 -596.30317 -596.30317 0.50332752 -1.0578039 -0.58315422 3.1509407 -596.30317 0 1102000 -596.30317 -596.30317 -0.065247612 -0.1134912 0.075778444 -0.15803007 -596.30317 0 1102100 -596.30317 -596.30317 0.024168847 -0.067346495 0.33562472 -0.19577169 -596.30317 0 1102200 -596.30317 -596.30317 -0.0089973335 -0.29367727 0.13042747 0.1362578 -596.30317 0 1102300 -596.30317 -596.30317 0.074900128 -0.077780461 0.06345102 0.23902983 -596.30317 0 1102392 -596.30317 -596.30317 0.047616372 -0.003129368 0.073173035 0.072805449 -596.30317 0 Loop time of 1.67887 on 1 procs for 868 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.265041614 -596.303166906 -596.303166906 Force two-norm initial, final = 6.35317 0.000220004 Force max component initial, final = 6.17283 0.000124339 Final line search alpha, max atom move = 1 0.000124339 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 71.13 Neigh | 0.26986 | 0.26986 | 0.26986 | 0.0 | 16.07 Comm | 0.05589 | 0.05589 | 0.05589 | 0.0 | 3.33 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.1579 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102392 -595.98888 -595.98888 978.48468 -184.01994 20.111301 3099.3627 -595.98888 0 1102400 -596.00789 -596.00789 -354.30509 -117.76372 -1605.714 660.56251 -596.00789 0 1102500 -596.01678 -596.01678 16.969462 12.449068 22.300197 16.159119 -596.01678 0 1102600 -596.01693 -596.01693 0.17966165 0.79314362 -2.4607053 2.2065466 -596.01693 0 1102700 -596.01694 -596.01694 0.26109859 0.37828433 0.059164607 0.34584683 -596.01694 0 1102800 -596.01694 -596.01694 -0.011367538 -0.0091561744 -0.014952423 -0.0099940175 -596.01694 0 1102900 -596.01694 -596.01694 -0.0013340502 -0.00070361476 -0.008603288 0.0053047522 -596.01694 0 1103000 -596.01694 -596.01694 -9.4792874e-05 -1.2452653e-05 -0.00019137579 -8.0550183e-05 -596.01694 0 1103100 -596.01694 -596.01694 -6.5738615e-07 -4.0604115e-05 3.0913289e-05 7.7186673e-06 -596.01694 0 1103158 -596.01694 -596.01694 2.3040765e-08 8.8264576e-08 4.4153383e-07 -4.6067611e-07 -596.01694 0 Loop time of 1.49087 on 1 procs for 766 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.988876308 -596.016936853 -596.016936853 Force two-norm initial, final = 5.42348 1.09768e-09 Force max component initial, final = 5.26688 7.82843e-10 Final line search alpha, max atom move = 1 7.82843e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 72.09 Neigh | 0.20566 | 0.20566 | 0.20566 | 0.0 | 13.79 Comm | 0.059305 | 0.059305 | 0.059305 | 0.0 | 3.98 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.05 Other | | 0.1502 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103158 -595.76141 -595.76141 806.73118 -187.65314 33.456612 2574.3901 -595.76141 0 1103200 -595.77982 -595.77982 -495.71745 -502.09501 -344.18672 -640.87061 -595.77982 0 1103300 -595.78096 -595.78096 1.2842957 7.0171987 18.959218 -22.12353 -595.78096 0 1103400 -595.78097 -595.78097 1.6270433 3.80966 -0.016872108 1.088342 -595.78097 0 1103500 -595.78097 -595.78097 3.8259524 4.6321826 2.772304 4.0733706 -595.78097 0 1103600 -595.78097 -595.78097 0.27931793 0.18174811 0.60174387 0.054461805 -595.78097 0 1103700 -595.78097 -595.78097 -0.26637781 -0.40273311 0.062892477 -0.4592928 -595.78097 0 1103800 -595.78097 -595.78097 0.024253545 0.10263258 0.13666539 -0.16653733 -595.78097 0 1103900 -595.78097 -595.78097 0.0085293065 0.017824105 -0.015031329 0.022795144 -595.78097 0 1104000 -595.78097 -595.78097 0.0069483385 0.0073132282 0.008793054 0.0047387334 -595.78097 0 1104009 -595.78097 -595.78097 -0.0049233976 0.031442486 -0.021378977 -0.024833702 -595.78097 0 Loop time of 1.57268 on 1 procs for 851 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.761412863 -595.780974188 -595.780974188 Force two-norm initial, final = 4.50832 7.85972e-05 Force max component initial, final = 4.37669 5.34772e-05 Final line search alpha, max atom move = 1 5.34772e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2038 | 1.2038 | 1.2038 | 0.0 | 76.55 Neigh | 0.16462 | 0.16462 | 0.16462 | 0.0 | 10.47 Comm | 0.065061 | 0.065061 | 0.065061 | 0.0 | 4.14 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.012641 | 0.012641 | 0.012641 | 0.0 | 0.80 Other | | 0.1263 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104009 -595.5803 -595.5803 642.19186 -160.35442 26.614372 2060.3156 -595.5803 0 1104100 -595.59283 -595.59283 -5.4559045 -36.671568 -52.536714 72.840569 -595.59283 0 1104200 -595.59297 -595.59297 -2.0766841 14.662935 -47.524656 26.631669 -595.59297 0 1104300 -595.59298 -595.59298 -3.5185911 1.5099454 -6.8785733 -5.1871456 -595.59298 0 1104400 -595.59298 -595.59298 0.080406623 0.72987194 0.15209995 -0.64075202 -595.59298 0 1104500 -595.59298 -595.59298 -0.04670852 0.10066886 -0.14023547 -0.10055895 -595.59298 0 1104600 -595.59298 -595.59298 -0.0039184108 0.2583191 -0.21376197 -0.056312365 -595.59298 0 1104700 -595.59298 -595.59298 0.084606267 0.19454587 0.025005104 0.034267829 -595.59298 0 1104800 -595.59298 -595.59298 0.0021062982 0.0048443462 0.00084850108 0.00062604736 -595.59298 0 1104900 -595.59298 -595.59298 2.6735752e-05 -0.0009415686 0.00038133622 0.00064043964 -595.59298 0 1105000 -595.59298 -595.59298 -7.3293039e-05 0.00022569159 -0.00015465756 -0.00029091314 -595.59298 0 1105100 -595.59298 -595.59298 -7.2573905e-07 -1.7198716e-06 -2.4634152e-06 2.0060697e-06 -595.59298 0 1105200 -595.59298 -595.59298 -2.9651276e-08 -2.093736e-08 -5.9840813e-08 -8.175656e-09 -595.59298 0 1105203 -595.59298 -595.59298 7.1338546e-09 -2.7802773e-08 2.1426043e-08 2.7778293e-08 -595.59298 0 Loop time of 2.11381 on 1 procs for 1194 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.580297815 -595.592977629 -595.592977629 Force two-norm initial, final = 3.60874 7.85533e-11 Force max component initial, final = 3.50403 4.73009e-11 Final line search alpha, max atom move = 1 4.73009e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.691 | 1.691 | 1.691 | 0.0 | 80.00 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 7.71 Comm | 0.083726 | 0.083726 | 0.083726 | 0.0 | 3.96 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.06 Other | | 0.1747 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105203 -595.44355 -595.44355 462.63828 -159.58394 11.000663 1536.4981 -595.44355 0 1105300 -595.45075 -595.45075 2.0977712 27.95381 2.2997819 -23.960279 -595.45075 0 1105400 -595.45083 -595.45083 -1.1085293 -1.3682733 -1.2402245 -0.7170899 -595.45083 0 1105500 -595.45083 -595.45083 -0.33358806 0.12947697 -1.7632136 0.63297241 -595.45083 0 1105600 -595.45083 -595.45083 0.13458235 0.24443282 0.42376919 -0.26445497 -595.45083 0 1105700 -595.45083 -595.45083 -0.0059389923 -0.0017760643 0.00085746207 -0.016898375 -595.45083 0 1105763 -595.45083 -595.45083 0.0041313045 -0.0065629206 -0.008414347 0.027371181 -595.45083 0 Loop time of 1.0187 on 1 procs for 560 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.443551787 -595.450827789 -595.450827789 Force two-norm initial, final = 2.69845 6.61373e-05 Force max component initial, final = 2.61397 4.65654e-05 Final line search alpha, max atom move = 1 4.65654e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74641 | 0.74641 | 0.74641 | 0.0 | 73.27 Neigh | 0.14652 | 0.14652 | 0.14652 | 0.0 | 14.38 Comm | 0.036559 | 0.036559 | 0.036559 | 0.0 | 3.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.08851 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51860 ave 51860 max 51860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51860 Ave neighs/atom = 447.069 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105763 -595.34908 -595.34908 322.65757 -102.08382 1.2443096 1068.8122 -595.34908 0 1105800 -595.35237 -595.35237 81.313455 136.89078 90.583979 16.465606 -595.35237 0 1105900 -595.35258 -595.35258 1.1514613 -1.786832 1.0877638 4.1534521 -595.35258 0 1106000 -595.3526 -595.3526 -0.4116889 -0.75171809 0.32065187 -0.80400048 -595.3526 0 1106100 -595.3526 -595.3526 -0.22796827 -0.55574507 -0.20302258 0.074862826 -595.3526 0 1106200 -595.3526 -595.3526 0.023126311 0.012046629 0.042554724 0.014777582 -595.3526 0 1106300 -595.3526 -595.3526 -0.00015935675 -0.00020509707 0.00033987942 -0.00061285259 -595.3526 0 1106400 -595.3526 -595.3526 -1.7444838e-06 -7.9677385e-07 -2.7635055e-06 -1.6731719e-06 -595.3526 0 1106500 -595.3526 -595.3526 -3.5119899e-08 -6.6409932e-08 -2.5398206e-08 -1.3551559e-08 -595.3526 0 1106502 -595.3526 -595.3526 7.9867638e-08 1.0847366e-07 6.3556512e-08 6.757274e-08 -595.3526 0 Loop time of 1.33387 on 1 procs for 739 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.349080729 -595.352603515 -595.352603515 Force two-norm initial, final = 1.87469 2.45621e-10 Force max component initial, final = 1.81874 1.84616e-10 Final line search alpha, max atom move = 1 1.84616e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 75.67 Neigh | 0.14394 | 0.14394 | 0.14394 | 0.0 | 10.79 Comm | 0.04677 | 0.04677 | 0.04677 | 0.0 | 3.51 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.1329 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106502 -595.29544 -595.29544 181.15576 -58.352784 7.3534227 594.46665 -595.29544 0 1106600 -595.29654 -595.29654 10.530081 3.6889216 2.5775145 25.323807 -595.29654 0 1106700 -595.29657 -595.29657 0.41216458 0.53399978 0.47826161 0.22423234 -595.29657 0 1106800 -595.29657 -595.29657 -0.47991782 -0.6023909 -0.81356633 -0.023796231 -595.29657 0 1106900 -595.29657 -595.29657 -0.022991422 -0.040252186 0.040772663 -0.069494743 -595.29657 0 1106929 -595.29657 -595.29657 0.0098832312 0.009944894 -0.0056264372 0.025331237 -595.29657 0 Loop time of 0.799092 on 1 procs for 427 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.295436875 -595.296570983 -595.296570983 Force two-norm initial, final = 1.04382 5.2638e-05 Force max component initial, final = 1.01174 4.3112e-05 Final line search alpha, max atom move = 1 4.3112e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58374 | 0.58374 | 0.58374 | 0.0 | 73.05 Neigh | 0.1001 | 0.1001 | 0.1001 | 0.0 | 12.53 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 3.43 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.0873 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106929 -595.28217 -595.28217 61.807909 13.325573 12.348077 159.75008 -595.28217 0 1107000 -595.28225 -595.28225 6.6017264 6.1101675 9.3741848 4.3208268 -595.28225 0 1107100 -595.28226 -595.28226 0.065270312 0.018225249 0.12278886 0.054796826 -595.28226 0 1107200 -595.28226 -595.28226 -0.025130198 0.010189401 -0.094070033 0.0084900383 -595.28226 0 1107300 -595.28226 -595.28226 0.0032784712 0.013909696 -0.0084236284 0.004349346 -595.28226 0 1107400 -595.28226 -595.28226 -3.2361885e-06 2.1429939e-06 -1.0360773e-05 -1.4907865e-06 -595.28226 0 1107457 -595.28226 -595.28226 3.530627e-10 1.7484973e-08 -1.1469853e-08 -4.9559323e-09 -595.28226 0 Loop time of 0.860235 on 1 procs for 528 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.282174698 -595.282255106 -595.282255106 Force two-norm initial, final = 0.280534 2.17384e-10 Force max component initial, final = 0.271908 5.29084e-11 Final line search alpha, max atom move = 1 5.29084e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7014 | 0.7014 | 0.7014 | 0.0 | 81.54 Neigh | 0.054748 | 0.054748 | 0.054748 | 0.0 | 6.36 Comm | 0.028918 | 0.028918 | 0.028918 | 0.0 | 3.36 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.06 Other | | 0.07452 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107457 -595.30913 -595.30913 -84.824332 26.905778 -8.9695387 -272.40923 -595.30913 0 1107500 -595.30937 -595.30937 -12.461857 -22.482368 -3.3609905 -11.542212 -595.30937 0 1107600 -595.30939 -595.30939 1.5855919 3.4077112 5.4478124 -4.098748 -595.30939 0 1107700 -595.30939 -595.30939 -0.024579232 0.35956534 -0.082127921 -0.35117512 -595.30939 0 1107800 -595.30939 -595.30939 -0.011745391 -0.023675059 -0.0052857595 -0.0062753558 -595.30939 0 1107900 -595.30939 -595.30939 -0.00020968418 -0.00013651352 -4.4420363e-05 -0.00044811866 -595.30939 0 1107918 -595.30939 -595.30939 9.733078e-05 0.00017208549 0.00015582132 -3.5914473e-05 -595.30939 0 Loop time of 1.33489 on 1 procs for 461 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.3091347 -595.309388885 -595.309388885 Force two-norm initial, final = 0.479052 4.1511e-07 Force max component initial, final = 0.463677 2.92899e-07 Final line search alpha, max atom move = 1 2.92899e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97878 | 0.97878 | 0.97878 | 0.0 | 73.32 Neigh | 0.19654 | 0.19654 | 0.19654 | 0.0 | 14.72 Comm | 0.045284 | 0.045284 | 0.045284 | 0.0 | 3.39 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.04 Other | | 0.1137 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51788 ave 51788 max 51788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51788 Ave neighs/atom = 446.448 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107918 -595.37628 -595.37628 -219.67365 63.342916 -10.484124 -711.87974 -595.37628 0 1108000 -595.37793 -595.37793 -3.5968998 -15.93479 2.890064 2.2540265 -595.37793 0 1108100 -595.37796 -595.37796 0.8241541 1.0486974 0.42976841 0.99399649 -595.37796 0 1108200 -595.37796 -595.37796 0.027271022 0.40772911 -0.80919157 0.48327552 -595.37796 0 1108300 -595.37796 -595.37796 0.12025295 0.51675111 -0.16075064 0.0047583847 -595.37796 0 1108400 -595.37796 -595.37796 0.007941277 0.018268315 0.0041895628 0.0013659538 -595.37796 0 1108500 -595.37796 -595.37796 0.025537989 0.035721497 0.0028405079 0.038051962 -595.37796 0 1108600 -595.37796 -595.37796 0.00084061683 -0.00080550139 0.0014869173 0.0018404346 -595.37796 0 1108700 -595.37796 -595.37796 3.2653395e-05 0.00020979938 -5.5396813e-05 -5.6442377e-05 -595.37796 0 1108800 -595.37796 -595.37796 3.3516466e-08 6.5646057e-07 -3.4799195e-07 -2.0791923e-07 -595.37796 0 1108897 -595.37796 -595.37796 4.8352844e-09 -4.1847883e-10 -1.7538417e-09 1.6678174e-08 -595.37796 0 Loop time of 1.65375 on 1 procs for 979 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.376284918 -595.377956743 -595.377956743 Force two-norm initial, final = 1.2478 4.38213e-11 Force max component initial, final = 1.21166 2.83871e-11 Final line search alpha, max atom move = 1 2.83871e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3155 | 1.3155 | 1.3155 | 0.0 | 79.55 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 8.16 Comm | 0.054816 | 0.054816 | 0.054816 | 0.0 | 3.31 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.06 Other | | 0.1473 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108897 -595.48475 -595.48475 -350.3651 89.326418 -8.9184389 -1131.5033 -595.48475 0 1108900 -595.48518 -595.48518 84.353219 -423.70515 -202.96995 879.73476 -595.48518 0 1109000 -595.489 -595.489 15.611223 5.8300322 14.263186 26.740452 -595.489 0 1109100 -595.48905 -595.48905 -0.15905749 1.1928619 -1.0742153 -0.59581908 -595.48905 0 1109200 -595.48906 -595.48906 -2.0128831 -0.75370107 -2.3276662 -2.957282 -595.48906 0 1109300 -595.48906 -595.48906 0.026559407 0.11863956 -0.36249475 0.32353342 -595.48906 0 1109400 -595.48906 -595.48906 -0.015772088 -0.20692446 0.13924986 0.020358337 -595.48906 0 1109500 -595.48906 -595.48906 0.0015038036 -0.065617895 0.076411463 -0.0062821573 -595.48906 0 1109600 -595.48906 -595.48906 -0.01507622 -0.054000228 0.042477786 -0.033706217 -595.48906 0 1109700 -595.48906 -595.48906 -5.3429351e-05 -5.4206675e-05 2.1041378e-05 -0.00012712276 -595.48906 0 1109800 -595.48906 -595.48906 -2.5799223e-06 -1.4927263e-06 -2.0022403e-06 -4.2448001e-06 -595.48906 0 1109846 -595.48906 -595.48906 -9.2254429e-08 -7.8600996e-09 2.2919349e-07 -4.9809668e-07 -595.48906 0 Loop time of 1.64889 on 1 procs for 949 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.484745893 -595.489055589 -595.489055589 Force two-norm initial, final = 1.98169 9.34767e-10 Force max component initial, final = 1.92566 8.47687e-10 Final line search alpha, max atom move = 1 8.47687e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2338 | 1.2338 | 1.2338 | 0.0 | 74.83 Neigh | 0.16897 | 0.16897 | 0.16897 | 0.0 | 10.25 Comm | 0.073937 | 0.073937 | 0.073937 | 0.0 | 4.48 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.171 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109846 -595.63625 -595.63625 -480.86343 125.92885 -23.806677 -1544.7125 -595.63625 0 1109900 -595.64404 -595.64404 -100.58788 -229.36504 -0.29459998 -72.103995 -595.64404 0 1110000 -595.64443 -595.64443 7.4111867 -0.60514083 10.981347 11.857354 -595.64443 0 1110100 -595.64445 -595.64445 -0.92722679 -1.2461412 -2.237948 0.70240876 -595.64445 0 1110200 -595.64445 -595.64445 3.0990597 2.2623216 5.3003118 1.7345458 -595.64445 0 1110300 -595.64445 -595.64445 -0.40426545 -0.93633188 -0.1138459 -0.16261855 -595.64445 0 1110400 -595.64445 -595.64445 -0.0067479477 -0.025794051 0.080200806 -0.074650598 -595.64445 0 1110481 -595.64445 -595.64445 0.0022056797 -0.01483175 0.0085289951 0.012919794 -595.64445 0 Loop time of 1.39477 on 1 procs for 635 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.636248223 -595.644448166 -595.644448166 Force two-norm initial, final = 2.70624 7.73126e-05 Force max component initial, final = 2.62839 2.52298e-05 Final line search alpha, max atom move = 1 2.52298e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 72.50 Neigh | 0.21275 | 0.21275 | 0.21275 | 0.0 | 15.25 Comm | 0.045679 | 0.045679 | 0.045679 | 0.0 | 3.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.05 Other | | 0.1243 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110481 -595.83292 -595.83292 -603.17221 150.68699 -21.275695 -1938.9279 -595.83292 0 1110500 -595.84449 -595.84449 -37.187814 -43.096552 -42.980744 -25.486145 -595.84449 0 1110600 -595.84612 -595.84612 -5.3120171 -5.2330835 -4.5372612 -6.1657068 -595.84612 0 1110700 -595.84622 -595.84622 -0.65323681 -1.3244773 -0.34666224 -0.28857083 -595.84622 0 1110800 -595.84623 -595.84623 0.70251893 0.89067258 1.0674569 0.14942728 -595.84623 0 1110900 -595.84623 -595.84623 0.036884662 0.18178306 -0.036835918 -0.034293158 -595.84623 0 1111000 -595.84623 -595.84623 0.0024708052 0.0029567427 -0.0001987103 0.0046543833 -595.84623 0 1111100 -595.84623 -595.84623 4.0426607e-06 1.0233343e-05 -5.6859998e-07 2.4632386e-06 -595.84623 0 1111200 -595.84623 -595.84623 -1.2860916e-07 -7.5444998e-08 -5.3811034e-08 -2.5657145e-07 -595.84623 0 1111275 -595.84623 -595.84623 2.1146382e-08 1.4075383e-08 2.7550426e-08 2.1813338e-08 -595.84623 0 Loop time of 1.65984 on 1 procs for 794 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.832919611 -595.8462257 -595.8462257 Force two-norm initial, final = 3.3969 8.07264e-11 Force max component initial, final = 3.29832 4.68525e-11 Final line search alpha, max atom move = 1 4.68525e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2209 | 1.2209 | 1.2209 | 0.0 | 73.56 Neigh | 0.25748 | 0.25748 | 0.25748 | 0.0 | 15.51 Comm | 0.063157 | 0.063157 | 0.063157 | 0.0 | 3.81 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.05 Other | | 0.1172 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 194 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111275 -596.07689 -596.07689 -745.43067 145.20777 -31.722183 -2349.7776 -596.07689 0 1111300 -596.09499 -596.09499 332.03121 302.36846 192.923 500.80216 -596.09499 0 1111400 -596.09666 -596.09666 -2.2513956 -9.4297516 8.7152288 -6.0396641 -596.09666 0 1111500 -596.09671 -596.09671 -1.2638509 -2.7296774 0.07298739 -1.1348626 -596.09671 0 1111600 -596.09671 -596.09671 -0.6654743 -1.136469 -0.010993874 -0.84896002 -596.09671 0 1111700 -596.09671 -596.09671 0.23219649 -0.057300426 0.89481274 -0.14092284 -596.09671 0 1111800 -596.09671 -596.09671 0.23743249 -0.018165843 0.78123114 -0.050767833 -596.09671 0 1111900 -596.09671 -596.09671 0.13044393 -0.0074180353 0.32540247 0.073347351 -596.09671 0 1112000 -596.09671 -596.09671 -0.009269876 -0.0053829628 -0.012790894 -0.0096357714 -596.09671 0 1112100 -596.09671 -596.09671 2.0559108e-05 0.0012511731 -0.0013895874 0.00020009169 -596.09671 0 1112200 -596.09671 -596.09671 2.6097781e-06 7.3260972e-06 -2.5157347e-06 3.0189718e-06 -596.09671 0 1112300 -596.09671 -596.09671 -9.7098418e-08 -3.2178206e-07 1.6089736e-08 1.4397071e-08 -596.09671 0 1112319 -596.09671 -596.09671 -1.6096188e-08 -2.5815089e-08 -1.0280158e-09 -2.1445461e-08 -596.09671 0 Loop time of 1.8582 on 1 procs for 1044 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.076892945 -596.096710149 -596.096710149 Force two-norm initial, final = 4.11163 9.11238e-11 Force max component initial, final = 3.99592 4.38807e-11 Final line search alpha, max atom move = 1 4.38807e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 76.35 Neigh | 0.18112 | 0.18112 | 0.18112 | 0.0 | 9.75 Comm | 0.06377 | 0.06377 | 0.06377 | 0.0 | 3.43 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.06 Other | | 0.1931 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112319 -596.37034 -596.37034 -872.4388 141.67155 -26.508815 -2732.4791 -596.37034 0 1112400 -596.3972 -596.3972 35.410915 26.006635 -35.769631 115.99574 -596.3972 0 1112500 -596.39778 -596.39778 -3.7292022 -5.7726716 -4.0408739 -1.3740612 -596.39778 0 1112600 -596.39779 -596.39779 -1.1958322 1.3234428 -2.34376 -2.5671793 -596.39779 0 1112700 -596.39779 -596.39779 -0.11229626 -0.24029978 -0.6041746 0.5075856 -596.39779 0 1112800 -596.3978 -596.3978 -4.0329669 -2.2857142 -4.8758561 -4.9373304 -596.3978 0 1112900 -596.3978 -596.3978 0.077335928 0.14056113 0.052669582 0.038777073 -596.3978 0 1112980 -596.3978 -596.3978 -0.0061628313 -0.00019874121 -0.008113295 -0.010176458 -596.3978 0 Loop time of 1.31532 on 1 procs for 661 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.370337375 -596.39779516 -596.39779516 Force two-norm initial, final = 4.77909 2.2194e-05 Force max component initial, final = 4.64489 1.72988e-05 Final line search alpha, max atom move = 1 1.72988e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9042 | 0.9042 | 0.9042 | 0.0 | 68.74 Neigh | 0.20168 | 0.20168 | 0.20168 | 0.0 | 15.33 Comm | 0.062167 | 0.062167 | 0.062167 | 0.0 | 4.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1463 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 194 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112980 -596.71444 -596.71444 -1003.8523 106.77527 -25.257662 -3093.0746 -596.71444 0 1113000 -596.74552 -596.74552 -857.0473 -1055.337 -727.51333 -788.29153 -596.74552 0 1113100 -596.7502 -596.7502 18.511625 29.784441 -9.7203597 35.470795 -596.7502 0 1113200 -596.75042 -596.75042 -1.2934266 5.0646169 -1.9513572 -6.9935396 -596.75042 0 1113300 -596.75043 -596.75043 0.68697306 0.65564784 -0.51960564 1.924877 -596.75043 0 1113400 -596.75043 -596.75043 0.90858335 -0.095794042 0.99773628 1.8238078 -596.75043 0 1113500 -596.75043 -596.75043 0.046950305 0.26825111 -0.42638025 0.29898005 -596.75043 0 1113600 -596.75043 -596.75043 -0.0041629832 -0.17724649 0.078248429 0.086509116 -596.75043 0 1113700 -596.75043 -596.75043 0.14959264 -0.052196495 -0.089887944 0.59086236 -596.75043 0 1113800 -596.75043 -596.75043 -0.082897249 -0.13636915 -0.33256756 0.22024497 -596.75043 0 1113900 -596.75043 -596.75043 -0.18394166 -0.2395746 -0.26193139 -0.050318986 -596.75043 0 1114000 -596.75043 -596.75043 -0.053398418 -0.074619593 -0.056183132 -0.02939253 -596.75043 0 1114100 -596.75043 -596.75043 -0.045628939 -0.05450269 -0.053197448 -0.029186678 -596.75043 0 1114200 -596.75043 -596.75043 -0.0094321652 -0.008153185 0.01273818 -0.03288149 -596.75043 0 1114214 -596.75043 -596.75043 -0.0039359819 -0.0042596631 -0.0031392819 -0.0044090009 -596.75043 0 Loop time of 2.27511 on 1 procs for 1234 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.714441065 -596.750428698 -596.750428698 Force two-norm initial, final = 5.40645 1.62317e-05 Force max component initial, final = 5.25543 7.49142e-06 Final line search alpha, max atom move = 1 7.49142e-06 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 74.89 Neigh | 0.29863 | 0.29863 | 0.29863 | 0.0 | 13.13 Comm | 0.087875 | 0.087875 | 0.087875 | 0.0 | 3.86 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.06 Other | | 0.1831 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114214 -597.10855 -597.10855 -1105.1693 75.801019 3.7084622 -3395.0174 -597.10855 0 1114300 -597.15209 -597.15209 2.071277 -8.4896557 -16.044782 30.748269 -597.15209 0 1114400 -597.15293 -597.15293 6.0509874 23.918784 -13.277134 7.5113115 -597.15293 0 1114500 -597.15296 -597.15296 2.3778755 2.2964879 9.2880954 -4.4509567 -597.15296 0 1114600 -597.15297 -597.15297 -0.42815979 -0.45581611 -0.36244689 -0.46621638 -597.15297 0 1114700 -597.15297 -597.15297 -0.34580779 0.42960966 -0.96055537 -0.50647766 -597.15297 0 1114800 -597.15297 -597.15297 -0.069411705 -0.33386625 -0.07045532 0.19608646 -597.15297 0 1114900 -597.15297 -597.15297 -0.026001047 0.018096329 0.0035050762 -0.099604547 -597.15297 0 1115000 -597.15297 -597.15297 0.0044568993 -0.0026711885 0.0049627982 0.011079088 -597.15297 0 1115100 -597.15297 -597.15297 -0.00017640031 -0.0032278206 0.0039251422 -0.0012265225 -597.15297 0 1115200 -597.15297 -597.15297 -0.0006607305 -0.0032807075 -0.00060170938 0.0019002254 -597.15297 0 1115300 -597.15297 -597.15297 -2.3095084e-07 -2.360804e-05 2.3268929e-05 -3.5374175e-07 -597.15297 0 1115345 -597.15297 -597.15297 9.9687151e-08 1.7578482e-06 2.4535554e-06 -3.9123421e-06 -597.15297 0 Loop time of 2.79745 on 1 procs for 1131 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.108552987 -597.152965719 -597.152965719 Force two-norm initial, final = 5.93381 8.47026e-09 Force max component initial, final = 5.76543 6.64418e-09 Final line search alpha, max atom move = 1 6.64418e-09 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1575 | 2.1575 | 2.1575 | 0.0 | 77.12 Neigh | 0.29142 | 0.29142 | 0.29142 | 0.0 | 10.42 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 3.68 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.05 Other | | 0.2439 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 220 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115345 -597.54538 -597.54538 -1212.8401 -18.595796 11.194074 -3631.1186 -597.54538 0 1115400 -597.59519 -597.59519 330.05606 649.31637 585.63026 -244.77845 -597.59519 0 1115500 -597.59711 -597.59711 -29.518684 -6.4004924 -57.429739 -24.72582 -597.59711 0 1115600 -597.59728 -597.59728 -7.1954003 -5.0727064 -11.712396 -4.8010982 -597.59728 0 1115700 -597.59728 -597.59728 -1.258491 -1.8207907 -1.215045 -0.73963749 -597.59728 0 1115800 -597.59729 -597.59729 -1.3624185 -2.577204 -1.0602765 -0.4497751 -597.59729 0 1115900 -597.59729 -597.59729 0.017109883 -0.13383135 0.1026837 0.082477296 -597.59729 0 1116000 -597.59729 -597.59729 0.068628532 -0.03303625 0.054438116 0.18448373 -597.59729 0 1116029 -597.59729 -597.59729 -0.010548714 0.0034581105 -0.018266607 -0.016837645 -597.59729 0 Loop time of 1.82445 on 1 procs for 684 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.545380133 -597.597288171 -597.597288171 Force two-norm initial, final = 6.34548 4.33368e-05 Force max component initial, final = 6.16292 3.09863e-05 Final line search alpha, max atom move = 1 3.09863e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 62.43 Neigh | 0.45755 | 0.45755 | 0.45755 | 0.0 | 25.08 Comm | 0.060474 | 0.060474 | 0.060474 | 0.0 | 3.31 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.1665 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 290 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116029 -598.01031 -598.01031 -1250.837 -131.38463 73.244734 -3694.3712 -598.01031 0 1116100 -598.0643 -598.0643 -37.128686 -18.927747 49.064163 -141.52247 -598.0643 0 1116200 -598.06514 -598.06514 5.0884764 -6.7217615 21.977648 0.0095423887 -598.06514 0 1116300 -598.06523 -598.06523 -6.491887 5.6200732 -2.768548 -22.327186 -598.06523 0 1116400 -598.06523 -598.06523 -4.322431 -7.0302894 -1.2128032 -4.7242005 -598.06523 0 1116500 -598.06523 -598.06523 -0.076773863 -0.30808606 0.18049871 -0.10273424 -598.06523 0 1116600 -598.06523 -598.06523 -0.08328779 0.09933818 -0.028409509 -0.32079204 -598.06523 0 1116700 -598.06523 -598.06523 -0.018402466 0.0071247668 -0.057939348 -0.0043928165 -598.06523 0 1116800 -598.06523 -598.06523 0.0021429473 0.0029384117 0.0027243325 0.00076609768 -598.06523 0 1116900 -598.06523 -598.06523 -3.0093254e-08 -2.9928388e-07 2.1501859e-07 -6.0144682e-09 -598.06523 0 1117000 -598.06523 -598.06523 -2.6027699e-07 -3.3189982e-07 -1.7675331e-07 -2.7217782e-07 -598.06523 0 1117031 -598.06523 -598.06523 1.6717033e-07 -5.6521423e-08 1.4395619e-07 4.1407623e-07 -598.06523 0 Loop time of 2.03788 on 1 procs for 1002 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.010308921 -598.065234633 -598.065234633 Force two-norm initial, final = 6.46428 7.58303e-10 Force max component initial, final = 6.26651 7.02421e-10 Final line search alpha, max atom move = 1 7.02421e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4965 | 1.4965 | 1.4965 | 0.0 | 73.44 Neigh | 0.25104 | 0.25104 | 0.25104 | 0.0 | 12.32 Comm | 0.071458 | 0.071458 | 0.071458 | 0.0 | 3.51 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.2174 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117031 -598.47314 -598.47314 -1220.2033 -281.06763 156.36806 -3535.9104 -598.47314 0 1117100 -598.52297 -598.52297 -36.149228 -62.938254 -18.962397 -26.547033 -598.52297 0 1117200 -598.52436 -598.52436 0.89226668 3.064224 0.7825946 -1.1700186 -598.52436 0 1117300 -598.52437 -598.52437 -2.4775948 -0.41393816 -8.2755042 1.2566581 -598.52437 0 1117400 -598.52438 -598.52438 -1.7015398 -1.3021245 -4.7018358 0.89934099 -598.52438 0 1117500 -598.52438 -598.52438 -0.077720179 -0.048321881 0.0067238506 -0.19156251 -598.52438 0 1117600 -598.52438 -598.52438 -0.14166898 -0.020815583 -0.18429054 -0.21990081 -598.52438 0 1117700 -598.52438 -598.52438 -0.06918152 -0.10764634 -0.10964157 0.0097433452 -598.52438 0 1117800 -598.52438 -598.52438 0.014204215 0.031555753 0.007692459 0.003364433 -598.52438 0 1117900 -598.52438 -598.52438 1.0956327e-05 1.2831941e-05 1.9339206e-05 6.9783323e-07 -598.52438 0 1118000 -598.52438 -598.52438 2.7817227e-07 6.854758e-07 6.8663635e-08 8.0377389e-08 -598.52438 0 1118039 -598.52438 -598.52438 -1.1356975e-08 -5.035114e-09 -9.4512854e-09 -1.9584527e-08 -598.52438 0 Loop time of 2.01493 on 1 procs for 1008 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.47314081 -598.524376658 -598.524376658 Force two-norm initial, final = 6.20882 7.54014e-11 Force max component initial, final = 5.99416 3.32033e-11 Final line search alpha, max atom move = 1 3.32033e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 77.01 Neigh | 0.21836 | 0.21836 | 0.21836 | 0.0 | 10.84 Comm | 0.068106 | 0.068106 | 0.068106 | 0.0 | 3.38 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.06 Other | | 0.1754 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118039 -598.88759 -598.88759 -1081.047 -462.98653 289.31459 -3069.4691 -598.88759 0 1118100 -598.92419 -598.92419 23.098039 106.1653 293.33629 -330.20747 -598.92419 0 1118200 -598.92592 -598.92592 0.40244283 -0.37407854 -33.12867 34.710078 -598.92592 0 1118300 -598.92596 -598.92596 -1.2446483 -1.2320543 -0.54147514 -1.9604154 -598.92596 0 1118400 -598.92596 -598.92596 -2.1015746 -0.76710079 -1.0384184 -4.4992047 -598.92596 0 1118500 -598.92597 -598.92597 -1.4143161 -2.2364997 0.10240272 -2.1088512 -598.92597 0 1118600 -598.92597 -598.92597 0.20257894 -0.12310639 -0.14937469 0.88021789 -598.92597 0 1118700 -598.92597 -598.92597 0.078011659 0.09477588 0.12781941 0.011439689 -598.92597 0 1118800 -598.92597 -598.92597 -0.003758097 -0.0016613078 -0.0056080214 -0.0040049618 -598.92597 0 1118900 -598.92597 -598.92597 -9.619693e-05 -8.4396833e-05 -9.5844851e-05 -0.00010834911 -598.92597 0 1119000 -598.92597 -598.92597 -5.8835681e-07 -4.7065142e-07 -7.3017928e-07 -5.6423971e-07 -598.92597 0 1119037 -598.92597 -598.92597 4.8840067e-08 -1.2720768e-07 2.3212346e-07 4.1604418e-08 -598.92597 0 Loop time of 2.07866 on 1 procs for 998 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.887594901 -598.925965938 -598.925965938 Force two-norm initial, final = 5.44882 4.73254e-10 Force max component initial, final = 5.20055 3.9308e-10 Final line search alpha, max atom move = 1 3.9308e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 72.70 Neigh | 0.29922 | 0.29922 | 0.29922 | 0.0 | 14.39 Comm | 0.071377 | 0.071377 | 0.071377 | 0.0 | 3.43 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.05 Other | | 0.1954 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 230 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119037 -599.19351 -599.19351 -773.70686 -619.9825 470.72144 -2171.8595 -599.19351 0 1119100 -599.21194 -599.21194 -17.993376 -192.75059 -20.05207 158.82253 -599.21194 0 1119200 -599.21277 -599.21277 -21.341838 -10.714629 -9.2746008 -44.036282 -599.21277 0 1119300 -599.2129 -599.2129 -5.8482201 1.9806681 -5.8969646 -13.628364 -599.2129 0 1119400 -599.21291 -599.21291 1.1260571 2.9212374 0.077331026 0.37960294 -599.21291 0 1119500 -599.21291 -599.21291 0.1616325 -0.16643352 0.75597478 -0.10464374 -599.21291 0 1119600 -599.21291 -599.21291 0.069953048 0.03838419 0.13090613 0.040568822 -599.21291 0 1119700 -599.21291 -599.21291 0.028955485 -0.049516751 0.040829234 0.095553973 -599.21291 0 1119800 -599.21291 -599.21291 -0.0091428923 -0.035601229 -0.011034698 0.01920725 -599.21291 0 1119856 -599.21291 -599.21291 -0.00096690648 -0.0015459637 -0.0014472926 9.2536879e-05 -599.21291 0 Loop time of 1.84453 on 1 procs for 819 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.193507436 -599.212905977 -599.212905977 Force two-norm initial, final = 4.02592 6.84007e-06 Force max component initial, final = 3.67804 2.61739e-06 Final line search alpha, max atom move = 1 2.61739e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2742 | 1.2742 | 1.2742 | 0.0 | 69.08 Neigh | 0.36413 | 0.36413 | 0.36413 | 0.0 | 19.74 Comm | 0.060072 | 0.060072 | 0.060072 | 0.0 | 3.26 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.05 Other | | 0.145 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 225 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119856 -599.34073 -599.34073 -413.13006 -790.75492 627.66824 -1076.3035 -599.34073 0 1119900 -599.34477 -599.34477 -0.73521317 -41.221277 -7.8169949 46.832633 -599.34477 0 1120000 -599.34509 -599.34509 -5.5373193 -5.1307698 11.111108 -22.592296 -599.34509 0 1120100 -599.34512 -599.34512 0.10878651 0.22859275 0.2439145 -0.14614771 -599.34512 0 1120200 -599.34512 -599.34512 -0.69021289 -0.42224931 -1.1035164 -0.54487296 -599.34512 0 1120300 -599.34512 -599.34512 -0.20274405 -0.14761071 -0.18881574 -0.27180569 -599.34512 0 1120400 -599.34512 -599.34512 -0.0016030916 -0.00056402441 0.0017192096 -0.0059644599 -599.34512 0 1120500 -599.34512 -599.34512 6.9565466e-06 2.7676591e-05 7.8510392e-06 -1.465799e-05 -599.34512 0 1120600 -599.34512 -599.34512 2.9221254e-08 1.9133478e-07 3.6345673e-08 -1.4001669e-07 -599.34512 0 1120643 -599.34512 -599.34512 2.5970077e-08 3.7059844e-08 5.8434933e-08 -1.7584547e-08 -599.34512 0 Loop time of 1.35735 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.340730136 -599.345116081 -599.345116081 Force two-norm initial, final = 2.53987 1.28421e-10 Force max component initial, final = 1.82215 9.88939e-11 Final line search alpha, max atom move = 1 9.88939e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 75.53 Neigh | 0.15248 | 0.15248 | 0.15248 | 0.0 | 11.23 Comm | 0.051012 | 0.051012 | 0.051012 | 0.0 | 3.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.07 Other | | 0.1276 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 143 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120643 -599.32001 -599.32001 71.061673 -794.19836 782.64455 224.73883 -599.32001 0 1120700 -599.32048 -599.32048 6.2212493 16.789145 -4.3181739 6.1927771 -599.32048 0 1120800 -599.32049 -599.32049 -0.072488883 -0.067073287 -0.059782417 -0.090610945 -599.32049 0 1120900 -599.32049 -599.32049 -0.030103749 -0.029707372 0.079826634 -0.14043051 -599.32049 0 1121000 -599.32049 -599.32049 -0.00037632287 0.0084790229 -0.0055034255 -0.004104566 -599.32049 0 1121100 -599.32049 -599.32049 -4.7060878e-07 -0.00020809077 0.00038402047 -0.00017734153 -599.32049 0 1121200 -599.32049 -599.32049 2.2079934e-05 -0.00018307018 0.00023699226 1.2317721e-05 -599.32049 0 1121240 -599.32049 -599.32049 -1.8345026e-07 2.6330002e-06 -5.1921006e-06 2.0087496e-06 -599.32049 0 Loop time of 0.993477 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.320013796 -599.320490049 -599.320490049 Force two-norm initial, final = 1.92796 3.49062e-08 Force max component initial, final = 1.34434 8.78709e-09 Final line search alpha, max atom move = 1 8.78709e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78892 | 0.78892 | 0.78892 | 0.0 | 79.41 Neigh | 0.067077 | 0.067077 | 0.067077 | 0.0 | 6.75 Comm | 0.036692 | 0.036692 | 0.036692 | 0.0 | 3.69 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.07 Other | | 0.09999 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121240 -599.17015 -599.17015 430.616 -773.03967 843.85822 1221.0295 -599.17015 0 1121300 -599.17557 -599.17557 -54.838011 17.080363 -103.33228 -78.262118 -599.17557 0 1121400 -599.17578 -599.17578 23.864187 36.785992 -14.01668 48.823248 -599.17578 0 1121500 -599.17581 -599.17581 0.69722853 0.69519211 1.4823735 -0.085880027 -599.17581 0 1121600 -599.17581 -599.17581 0.022629792 0.2596704 0.10258986 -0.29437089 -599.17581 0 1121700 -599.17581 -599.17581 0.052198641 0.19952427 0.073002067 -0.11593042 -599.17581 0 1121800 -599.17581 -599.17581 0.067706377 0.051077587 -0.14287123 0.29491277 -599.17581 0 1121900 -599.17581 -599.17581 0.16101978 0.097814241 0.10284929 0.28239581 -599.17581 0 1122000 -599.17581 -599.17581 -0.022249045 -0.0092594411 -0.040458259 -0.017029435 -599.17581 0 1122100 -599.17581 -599.17581 -4.5849319e-05 -7.787873e-05 -8.9971596e-05 3.030237e-05 -599.17581 0 1122200 -599.17581 -599.17581 -1.3920013e-07 -2.3293788e-07 -8.1875036e-09 -1.7647499e-07 -599.17581 0 1122240 -599.17581 -599.17581 5.2550332e-08 4.8448514e-08 -6.4731485e-09 1.1567563e-07 -599.17581 0 Loop time of 1.80393 on 1 procs for 1000 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.170152512 -599.175808618 -599.175808618 Force two-norm initial, final = 2.8856 3.06777e-10 Force max component initial, final = 2.0669 1.958e-10 Final line search alpha, max atom move = 1 1.958e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 74.17 Neigh | 0.1925 | 0.1925 | 0.1925 | 0.0 | 10.67 Comm | 0.065519 | 0.065519 | 0.065519 | 0.0 | 3.63 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.06 Other | | 0.2066 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 181 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122240 -598.95192 -598.95192 658.35023 -684.46991 831.62173 1827.8989 -598.95192 0 1122300 -598.9634 -598.9634 -60.141076 64.565922 -157.77014 -87.219012 -598.9634 0 1122400 -598.9637 -598.9637 -1.0234036 -1.7575314 -5.7106413 4.3979618 -598.9637 0 1122500 -598.96372 -598.96372 -0.69344845 1.1190805 -4.4626616 1.2632357 -598.96372 0 1122600 -598.96372 -598.96372 0.38952141 0.39568154 0.41766462 0.35521807 -598.96372 0 1122700 -598.96372 -598.96372 0.52776705 0.20341279 1.1495256 0.23036276 -598.96372 0 1122800 -598.96372 -598.96372 0.0045558187 0.0035569055 -0.0027903855 0.012900936 -598.96372 0 1122900 -598.96372 -598.96372 6.4223478e-05 0.00020694953 0.00012590783 -0.00014018693 -598.96372 0 1123000 -598.96372 -598.96372 -9.837236e-06 -6.9039075e-06 -1.266559e-05 -9.9422108e-06 -598.96372 0 1123006 -598.96372 -598.96372 -3.8581317e-06 -5.9103779e-06 -6.9046931e-06 1.2406757e-06 -598.96372 0 Loop time of 1.56528 on 1 procs for 766 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.951922516 -598.963722415 -598.963722415 Force two-norm initial, final = 3.68295 1.58216e-08 Force max component initial, final = 3.09465 1.16909e-08 Final line search alpha, max atom move = 1 1.16909e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 71.13 Neigh | 0.23768 | 0.23768 | 0.23768 | 0.0 | 15.18 Comm | 0.055832 | 0.055832 | 0.055832 | 0.0 | 3.57 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1573 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 184 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123006 -598.71743 -598.71743 726.06677 -582.96696 742.7126 2018.4547 -598.71743 0 1123100 -598.73144 -598.73144 3.015604 -20.190222 46.625625 -17.388591 -598.73144 0 1123200 -598.73152 -598.73152 0.40965245 -0.46238057 0.58736679 1.1039711 -598.73152 0 1123300 -598.73153 -598.73153 0.97414872 1.3147562 0.65568836 0.9520016 -598.73153 0 1123400 -598.73153 -598.73153 0.29289863 0.49162339 0.20448572 0.18258678 -598.73153 0 1123500 -598.73153 -598.73153 0.057075079 -0.46159938 0.31507953 0.31774509 -598.73153 0 1123600 -598.73153 -598.73153 0.086142619 0.067453864 0.17716378 0.013810215 -598.73153 0 1123607 -598.73153 -598.73153 -0.016639509 -0.11059703 0.01814087 0.042537632 -598.73153 0 Loop time of 1.23829 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.717434979 -598.731529484 -598.731529484 Force two-norm initial, final = 3.87843 0.000219843 Force max component initial, final = 3.41807 0.000187366 Final line search alpha, max atom move = 1 0.000187366 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86828 | 0.86828 | 0.86828 | 0.0 | 70.12 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 16.42 Comm | 0.049515 | 0.049515 | 0.049515 | 0.0 | 4.00 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1162 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123607 -598.49929 -598.49929 695.18791 -474.35706 622.6591 1937.2617 -598.49929 0 1123700 -598.51179 -598.51179 56.045389 35.099464 123.80672 9.2299855 -598.51179 0 1123800 -598.51193 -598.51193 2.4830104 -1.5821608 0.53558839 8.4956036 -598.51193 0 1123900 -598.51194 -598.51194 -1.7444693 -0.9563959 -1.9509199 -2.326092 -598.51194 0 1124000 -598.51194 -598.51194 0.03174838 0.09622251 -0.039300718 0.038323347 -598.51194 0 1124100 -598.51194 -598.51194 0.017058328 0.067713062 -0.096148569 0.079610491 -598.51194 0 1124200 -598.51194 -598.51194 0.0055416313 0.01097888 -0.0014450348 0.0070910482 -598.51194 0 1124300 -598.51194 -598.51194 -0.00019718995 -0.00070039955 -0.00058293282 0.00069176254 -598.51194 0 1124400 -598.51194 -598.51194 2.1167383e-06 3.2579961e-07 3.1523295e-07 5.7091823e-06 -598.51194 0 1124472 -598.51194 -598.51194 -8.6240549e-08 -5.3822406e-08 -9.6263971e-08 -1.0863527e-07 -598.51194 0 Loop time of 1.81711 on 1 procs for 865 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.499291648 -598.511937406 -598.511937406 Force two-norm initial, final = 3.63941 2.7067e-10 Force max component initial, final = 3.28146 1.84005e-10 Final line search alpha, max atom move = 1 1.84005e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 75.70 Neigh | 0.20726 | 0.20726 | 0.20726 | 0.0 | 11.41 Comm | 0.065609 | 0.065609 | 0.065609 | 0.0 | 3.61 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.1675 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124472 -598.31527 -598.31527 589.40903 -370.93707 495.46272 1643.7014 -598.31527 0 1124500 -598.32347 -598.32347 -225.1341 -256.19634 -450.04521 30.83924 -598.32347 0 1124600 -598.32442 -598.32442 1.1577732 3.1565038 1.0724623 -0.75564654 -598.32442 0 1124700 -598.32444 -598.32444 1.2290901 2.1530599 -1.4343511 2.9685615 -598.32444 0 1124800 -598.32444 -598.32444 -0.21767307 -0.40853856 -0.44759565 0.20311501 -598.32444 0 1124900 -598.32444 -598.32444 -0.0040172725 0.081439856 -0.056056739 -0.037434934 -598.32444 0 1125000 -598.32444 -598.32444 -0.0009943699 -0.00088436448 -0.0010187867 -0.0010799585 -598.32444 0 1125100 -598.32444 -598.32444 -3.0100187e-07 -4.6372324e-07 -7.7325167e-07 3.339693e-07 -598.32444 0 1125138 -598.32444 -598.32444 -4.4846387e-07 -5.8960454e-07 -1.1288759e-07 -6.4289947e-07 -598.32444 0 Loop time of 1.83226 on 1 procs for 666 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.315265103 -598.324444091 -598.324444091 Force two-norm initial, final = 3.06171 1.51573e-09 Force max component initial, final = 2.78494 1.08923e-09 Final line search alpha, max atom move = 1 1.08923e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 77.32 Neigh | 0.17453 | 0.17453 | 0.17453 | 0.0 | 9.53 Comm | 0.066086 | 0.066086 | 0.066086 | 0.0 | 3.61 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.174 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125138 -598.17501 -598.17501 460.76908 -254.15444 370.15105 1266.3106 -598.17501 0 1125200 -598.18033 -598.18033 17.940276 87.961281 131.38043 -165.52088 -598.18033 0 1125300 -598.18048 -598.18048 -5.1452642 -7.9692522 -8.5994126 1.1328723 -598.18048 0 1125400 -598.18048 -598.18048 0.21221425 0.19007714 0.53719397 -0.090628365 -598.18048 0 1125500 -598.18048 -598.18048 -0.004019335 0.010704625 -0.014259539 -0.0085030907 -598.18048 0 1125600 -598.18048 -598.18048 -0.0020021061 -0.0038914765 -0.003196571 0.0010817292 -598.18048 0 1125700 -598.18048 -598.18048 -3.6451483e-05 -0.00012788013 0.00027915647 -0.00026063079 -598.18048 0 1125800 -598.18048 -598.18048 -1.3008493e-07 -2.2272397e-06 1.9449115e-06 -1.0792668e-07 -598.18048 0 1125823 -598.18048 -598.18048 -5.6297712e-09 -2.3144049e-07 5.3426093e-09 2.0920857e-07 -598.18048 0 Loop time of 1.89798 on 1 procs for 685 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.175014101 -598.180479839 -598.180479839 Force two-norm initial, final = 2.34263 6.14908e-10 Force max component initial, final = 2.146 3.92308e-10 Final line search alpha, max atom move = 1 3.92308e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.392 | 1.392 | 1.392 | 0.0 | 73.34 Neigh | 0.23259 | 0.23259 | 0.23259 | 0.0 | 12.25 Comm | 0.092592 | 0.092592 | 0.092592 | 0.0 | 4.88 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.1798 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125823 -598.083 -598.083 285.9179 -199.21866 230.0017 826.97065 -598.083 0 1125900 -598.08533 -598.08533 27.14754 7.4758771 8.6866586 65.280084 -598.08533 0 1126000 -598.08537 -598.08537 -1.1273964 -0.75263594 -1.5888312 -1.0407221 -598.08537 0 1126100 -598.08537 -598.08537 1.1658666 0.92640153 1.3230659 1.2481325 -598.08537 0 1126200 -598.08537 -598.08537 0.059862032 0.10337453 -0.17934725 0.25555882 -598.08537 0 1126261 -598.08537 -598.08537 -0.0018675225 0.00082679167 -0.0027548549 -0.0036745042 -598.08537 0 Loop time of 0.90121 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.082997197 -598.085366369 -598.085366369 Force two-norm initial, final = 1.53634 1.03067e-05 Force max component initial, final = 1.40171 6.22815e-06 Final line search alpha, max atom move = 1 6.22815e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64308 | 0.64308 | 0.64308 | 0.0 | 71.36 Neigh | 0.13646 | 0.13646 | 0.13646 | 0.0 | 15.14 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 3.88 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.06 Other | | 0.08611 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126261 -598.04155 -598.04155 141.30165 -65.302755 105.72886 383.47884 -598.04155 0 1126300 -598.04202 -598.04202 18.435441 7.1942102 41.238657 6.8734559 -598.04202 0 1126400 -598.04206 -598.04206 -2.4303435 -4.132755 -2.3221973 -0.83607831 -598.04206 0 1126500 -598.04206 -598.04206 -0.14919468 -0.090229186 -0.35566067 -0.0016941834 -598.04206 0 1126589 -598.04206 -598.04206 0.090500407 0.076718244 0.098835781 0.095947196 -598.04206 0 Loop time of 0.659866 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.041546786 -598.04205759 -598.04205759 Force two-norm initial, final = 0.70304 0.000268663 Force max component initial, final = 0.650069 0.000167554 Final line search alpha, max atom move = 1 0.000167554 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48397 | 0.48397 | 0.48397 | 0.0 | 73.34 Neigh | 0.085074 | 0.085074 | 0.085074 | 0.0 | 12.89 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 3.86 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.06 Other | | 0.06486 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126589 -598.05095 -598.05095 -11.228042 20.017055 2.8654952 -56.566676 -598.05095 0 1126600 -598.05096 -598.05096 14.940916 44.734175 -9.1755842 9.264158 -598.05096 0 1126700 -598.05096 -598.05096 1.3315461 1.0562035 1.5863197 1.3521152 -598.05096 0 1126800 -598.05096 -598.05096 0.48751291 0.69552021 0.47422614 0.29279237 -598.05096 0 1126900 -598.05096 -598.05096 -0.017768199 -0.42230401 -0.031924455 0.40092387 -598.05096 0 1127000 -598.05096 -598.05096 -0.023446969 -0.027542553 -0.069474888 0.026676533 -598.05096 0 1127100 -598.05096 -598.05096 -0.0048459608 -0.0070049576 -0.0030514179 -0.0044815069 -598.05096 0 1127161 -598.05096 -598.05096 -0.00038604816 -0.00061461642 -0.00038448354 -0.00015904453 -598.05096 0 Loop time of 1.04586 on 1 procs for 572 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.050949098 -598.050963998 -598.050963998 Force two-norm initial, final = 0.105945 1.26215e-06 Force max component initial, final = 0.0958966 1.04194e-06 Final line search alpha, max atom move = 1 1.04194e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88344 | 0.88344 | 0.88344 | 0.0 | 84.47 Neigh | 0.015955 | 0.015955 | 0.015955 | 0.0 | 1.53 Comm | 0.035074 | 0.035074 | 0.035074 | 0.0 | 3.35 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.07 Other | | 0.1105 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127161 -598.11141 -598.11141 -194.14276 91.856504 -147.00636 -527.27844 -598.11141 0 1127200 -598.11232 -598.11232 7.6641883 2.3869264 12.848339 7.7572993 -598.11232 0 1127300 -598.11236 -598.11236 0.3759002 2.1453831 -1.4568138 0.43913125 -598.11236 0 1127400 -598.11236 -598.11236 0.406447 -0.36360555 1.0861752 0.49677134 -598.11236 0 1127500 -598.11236 -598.11236 -0.0012223606 -0.0063402387 -0.000568221 0.0032413779 -598.11236 0 1127600 -598.11236 -598.11236 -0.0026507509 0.0029450154 -0.0013315669 -0.0095657013 -598.11236 0 1127664 -598.11236 -598.11236 -5.1837006e-05 0.00019797213 0.00015847418 -0.00051195733 -598.11236 0 Loop time of 1.0602 on 1 procs for 503 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.111407791 -598.112364908 -598.112364908 Force two-norm initial, final = 0.966384 9.94884e-07 Force max component initial, final = 0.893882 8.67914e-07 Final line search alpha, max atom move = 1 8.67914e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78297 | 0.78297 | 0.78297 | 0.0 | 73.85 Neigh | 0.14118 | 0.14118 | 0.14118 | 0.0 | 13.32 Comm | 0.038993 | 0.038993 | 0.038993 | 0.0 | 3.68 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.06 Other | | 0.0963 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127664 -598.22175 -598.22175 -322.34398 213.42969 -258.52394 -921.93769 -598.22175 0 1127700 -598.22465 -598.22465 141.56995 226.34128 16.091419 182.27716 -598.22465 0 1127800 -598.22486 -598.22486 -1.6637582 -1.0865587 -0.69376833 -3.2109477 -598.22486 0 1127900 -598.22486 -598.22486 2.7092292 3.8605508 2.8243284 1.4428085 -598.22486 0 1128000 -598.22486 -598.22486 -0.050091239 -0.02547168 -0.25946895 0.13466691 -598.22486 0 1128100 -598.22486 -598.22486 -0.02843615 0.12325637 -0.10344613 -0.10511869 -598.22486 0 1128200 -598.22486 -598.22486 0.073515875 -0.024072162 0.23601361 0.008606175 -598.22486 0 1128300 -598.22486 -598.22486 0.10011032 0.057617084 0.17399347 0.068720399 -598.22486 0 1128400 -598.22486 -598.22486 0.00055330616 -0.00055609018 -0.0016861428 0.0039021515 -598.22486 0 1128500 -598.22486 -598.22486 6.3643376e-05 3.5282228e-05 0.00079843321 -0.00064278531 -598.22486 0 1128600 -598.22486 -598.22486 -7.9415305e-07 -5.8484542e-07 -1.0902593e-06 -7.0735441e-07 -598.22486 0 1128680 -598.22486 -598.22486 3.1394383e-08 -2.4151665e-08 1.0014597e-07 1.8188845e-08 -598.22486 0 Loop time of 1.91897 on 1 procs for 1016 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.221749906 -598.224864021 -598.224864021 Force two-norm initial, final = 1.70989 1.797e-10 Force max component initial, final = 1.56281 1.69742e-10 Final line search alpha, max atom move = 1 1.69742e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 77.31 Neigh | 0.16136 | 0.16136 | 0.16136 | 0.0 | 8.41 Comm | 0.071795 | 0.071795 | 0.071795 | 0.0 | 3.74 Output | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.07 Other | | 0.2002 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 450 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128680 -598.37861 -598.37861 -463.80474 280.1917 -375.19316 -1296.4128 -598.37861 0 1128700 -598.38404 -598.38404 48.244839 111.77429 -6.894244 39.854468 -598.38404 0 1128800 -598.38485 -598.38485 5.5789978 5.2752387 27.668407 -16.206653 -598.38485 0 1128900 -598.38488 -598.38488 0.077155297 6.7583783 -1.2211638 -5.3057487 -598.38488 0 1129000 -598.38488 -598.38488 -0.44900074 -0.39412938 -0.37624186 -0.57663099 -598.38488 0 1129048 -598.38488 -598.38488 -0.17444423 -0.20432354 -0.15454483 -0.16446431 -598.38488 0 Loop time of 0.987035 on 1 procs for 368 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.378609912 -598.384876681 -598.384876681 Force two-norm initial, final = 2.4026 0.000555883 Force max component initial, final = 2.1973 0.000346224 Final line search alpha, max atom move = 1 0.000346224 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58519 | 0.58519 | 0.58519 | 0.0 | 59.29 Neigh | 0.25462 | 0.25462 | 0.25462 | 0.0 | 25.80 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 4.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.05 Other | | 0.1058 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129048 -598.57562 -598.57562 -580.77503 361.61351 -494.5641 -1609.3745 -598.57562 0 1129100 -598.58502 -598.58502 7.3882057 -13.537035 28.514491 7.1871605 -598.58502 0 1129200 -598.58537 -598.58537 2.7105935 -18.86279 2.4516412 24.542929 -598.58537 0 1129300 -598.58539 -598.58539 -0.90921064 -0.80105506 -0.91935747 -1.0072194 -598.58539 0 1129400 -598.58539 -598.58539 -0.24037215 -0.24489251 -1.2633658 0.78714189 -598.58539 0 1129500 -598.58539 -598.58539 -0.057042661 -0.013158535 -0.035517099 -0.12245235 -598.58539 0 1129600 -598.58539 -598.58539 -0.0011056096 0.0015012409 0.00050528934 -0.005323359 -598.58539 0 1129700 -598.58539 -598.58539 -0.00019621551 -0.00041884569 -0.00087354661 0.00070374577 -598.58539 0 1129800 -598.58539 -598.58539 -3.1180582e-05 -0.00010174717 -8.3722451e-05 9.1927877e-05 -598.58539 0 1129839 -598.58539 -598.58539 1.2424619e-07 3.0392245e-08 2.0264932e-07 1.39697e-07 -598.58539 0 Loop time of 1.52697 on 1 procs for 791 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.57561875 -598.585391448 -598.585391448 Force two-norm initial, final = 2.99991 4.35483e-10 Force max component initial, final = 2.72722 3.4334e-10 Final line search alpha, max atom move = 1 3.4334e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 74.63 Neigh | 0.18883 | 0.18883 | 0.18883 | 0.0 | 12.37 Comm | 0.055089 | 0.055089 | 0.055089 | 0.0 | 3.61 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1423 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129839 -598.80061 -598.80061 -654.26894 451.59929 -600.17229 -1814.2338 -598.80061 0 1129900 -598.81274 -598.81274 30.494091 39.758813 -6.7617334 58.485192 -598.81274 0 1130000 -598.81312 -598.81312 1.4011072 2.0688487 1.0321881 1.1022848 -598.81312 0 1130100 -598.81313 -598.81313 -0.26584713 -3.8740887 2.1100341 0.96651323 -598.81313 0 1130200 -598.81313 -598.81313 -0.83296015 -0.47017662 -1.125035 -0.90366881 -598.81313 0 1130300 -598.81313 -598.81313 -0.79134941 -1.1589863 -0.58832237 -0.62673953 -598.81313 0 1130400 -598.81313 -598.81313 -0.26913328 -0.25238409 -0.18431742 -0.37069834 -598.81313 0 1130500 -598.81313 -598.81313 0.19576814 0.28410988 0.2671745 0.036020041 -598.81313 0 1130600 -598.81313 -598.81313 0.019426842 -0.0073828672 -0.010579116 0.076242509 -598.81313 0 1130700 -598.81313 -598.81313 0.012042969 0.058158551 -0.012602615 -0.0094270293 -598.81313 0 1130800 -598.81313 -598.81313 0.00014533202 -9.6940428e-05 0.00048538894 4.7547548e-05 -598.81313 0 1130900 -598.81313 -598.81313 4.8406015e-06 1.3456564e-05 -3.778291e-06 4.8435314e-06 -598.81313 0 1130932 -598.81313 -598.81313 -5.6735212e-06 7.6498854e-05 -9.4581353e-06 -8.4061282e-05 -598.81313 0 Loop time of 1.90793 on 1 procs for 1093 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.800613968 -598.81312786 -598.81312786 Force two-norm initial, final = 3.41766 1.9375e-07 Force max component initial, final = 3.07363 1.42422e-07 Final line search alpha, max atom move = 1 1.42422e-07 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 76.40 Neigh | 0.19619 | 0.19619 | 0.19619 | 0.0 | 10.28 Comm | 0.069923 | 0.069923 | 0.069923 | 0.0 | 3.66 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.06 Other | | 0.1828 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130932 -599.03171 -599.03171 -642.95735 561.60874 -694.51505 -1795.9657 -599.03171 0 1131000 -599.04415 -599.04415 -148.46802 -125.1565 -89.264712 -230.98285 -599.04415 0 1131100 -599.04457 -599.04457 7.5326393 16.983805 9.4385382 -3.8244258 -599.04457 0 1131200 -599.04461 -599.04461 -0.83496629 -0.77072846 -1.1735761 -0.56059428 -599.04461 0 1131300 -599.04461 -599.04461 0.078304735 -0.24194454 0.38398594 0.092872801 -599.04461 0 1131400 -599.04461 -599.04461 0.029072984 0.0085175824 0.16501811 -0.086316736 -599.04461 0 1131500 -599.04461 -599.04461 -0.0076787894 -0.0083853365 -0.0063756182 -0.0082754134 -599.04461 0 1131507 -599.04461 -599.04461 -0.00082543156 -0.0011848247 -0.0014542099 0.00016273994 -599.04461 0 Loop time of 1.12212 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.031709906 -599.044612409 -599.044612409 Force two-norm initial, final = 3.48864 6.20155e-06 Force max component initial, final = 3.04187 2.46265e-06 Final line search alpha, max atom move = 1 2.46265e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75015 | 0.75015 | 0.75015 | 0.0 | 66.85 Neigh | 0.22935 | 0.22935 | 0.22935 | 0.0 | 20.44 Comm | 0.046394 | 0.046394 | 0.046394 | 0.0 | 4.13 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.09542 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131507 -599.23272 -599.23272 -549.25616 653.02009 -765.76435 -1535.0242 -599.23272 0 1131600 -599.24207 -599.24207 7.4254463 16.632888 -9.3479384 14.991389 -599.24207 0 1131700 -599.24222 -599.24222 -0.78795345 -2.5976559 1.5239522 -1.2901566 -599.24222 0 1131800 -599.24223 -599.24223 0.48735319 -0.10434961 0.1361178 1.4302914 -599.24223 0 1131900 -599.24223 -599.24223 -0.054574546 -0.077491234 -0.076539508 -0.0096928965 -599.24223 0 1132000 -599.24223 -599.24223 -0.0022391051 -0.017540575 -0.071301241 0.082124501 -599.24223 0 1132091 -599.24223 -599.24223 0.0032037854 0.0035499084 -0.0010992602 0.007160708 -599.24223 0 Loop time of 1.16303 on 1 procs for 584 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.232723301 -599.242226372 -599.242226372 Force two-norm initial, final = 3.18227 3.77834e-05 Force max component initial, final = 2.59922 1.21258e-05 Final line search alpha, max atom move = 1 1.21258e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84218 | 0.84218 | 0.84218 | 0.0 | 72.41 Neigh | 0.16089 | 0.16089 | 0.16089 | 0.0 | 13.83 Comm | 0.052752 | 0.052752 | 0.052752 | 0.0 | 4.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.1065 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132091 -599.352 -599.352 -309.939 751.63469 -783.59753 -897.85415 -599.352 0 1132100 -599.35444 -599.35444 43.735472 40.153771 92.369313 -1.3166669 -599.35444 0 1132200 -599.35543 -599.35543 -1.9089211 3.2840803 -9.4416946 0.43085089 -599.35543 0 1132300 -599.35544 -599.35544 0.62326004 -1.2070862 -2.7351001 5.8119664 -599.35544 0 1132400 -599.35544 -599.35544 -0.67951498 -2.0963263 0.8210028 -0.76322139 -599.35544 0 1132500 -599.35544 -599.35544 0.20539053 -0.2828858 0.7988262 0.10023119 -599.35544 0 1132600 -599.35544 -599.35544 -0.015521076 -0.031359056 -0.0079877508 -0.0072164219 -599.35544 0 1132700 -599.35544 -599.35544 -0.0090726422 -0.016639743 -0.0071396523 -0.0034385316 -599.35544 0 1132800 -599.35544 -599.35544 0.0024034261 -0.057265623 0.044555359 0.019920542 -599.35544 0 1132820 -599.35544 -599.35544 0.0010977778 0.00066449377 0.003376178 -0.0007473384 -599.35544 0 Loop time of 1.35939 on 1 procs for 729 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.352003927 -599.355442922 -599.355442922 Force two-norm initial, final = 2.41897 2.33643e-05 Force max component initial, final = 1.51999 5.71602e-06 Final line search alpha, max atom move = 1 5.71602e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 74.67 Neigh | 0.16791 | 0.16791 | 0.16791 | 0.0 | 12.35 Comm | 0.058449 | 0.058449 | 0.058449 | 0.0 | 4.30 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.06 Other | | 0.1169 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132820 -599.33301 -599.33301 71.921109 799.6122 -741.23593 157.38706 -599.33301 0 1132900 -599.33337 -599.33337 -0.40865681 0.020988263 -0.35571923 -0.89123946 -599.33337 0 1133000 -599.33337 -599.33337 -0.33537841 -0.93781395 -0.038118646 -0.03020264 -599.33337 0 1133100 -599.33337 -599.33337 0.11034031 -0.1494829 0.41909385 0.061409982 -599.33337 0 1133200 -599.33337 -599.33337 -0.087552593 -0.14912227 0.337929 -0.4514645 -599.33337 0 1133300 -599.33337 -599.33337 -0.00042632895 -0.0024339615 -0.0001462865 0.0013012611 -599.33337 0 1133400 -599.33337 -599.33337 4.7925709e-05 0.00071317004 0.00043284086 -0.0010022338 -599.33337 0 1133500 -599.33337 -599.33337 1.5778537e-07 -9.0625026e-06 2.5864369e-05 -1.632851e-05 -599.33337 0 1133600 -599.33337 -599.33337 9.2797921e-08 6.5224177e-08 -1.7826787e-07 3.9143746e-07 -599.33337 0 1133636 -599.33337 -599.33337 2.6637658e-08 2.2364668e-08 2.1590556e-08 3.5957751e-08 -599.33337 0 Loop time of 1.97163 on 1 procs for 816 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.333014979 -599.333374076 -599.333374076 Force two-norm initial, final = 1.86607 1.08349e-10 Force max component initial, final = 1.35352 6.08663e-11 Final line search alpha, max atom move = 1 6.08663e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5854 | 1.5854 | 1.5854 | 0.0 | 80.41 Neigh | 0.075261 | 0.075261 | 0.075261 | 0.0 | 3.82 Comm | 0.073475 | 0.073475 | 0.073475 | 0.0 | 3.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.05 Other | | 0.2363 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133636 -599.1409 -599.1409 573.27998 789.9319 -621.17332 1551.0814 -599.1409 0 1133700 -599.14923 -599.14923 202.3931 213.30907 224.48836 169.38188 -599.14923 0 1133800 -599.14949 -599.14949 -6.3951361 2.39252 -15.822743 -5.7551855 -599.14949 0 1133900 -599.14951 -599.14951 0.48128105 0.98845368 -0.25856877 0.71395825 -599.14951 0 1134000 -599.14951 -599.14951 0.76060529 0.62883853 0.84098659 0.81199075 -599.14951 0 1134100 -599.14951 -599.14951 0.32138386 0.3472444 0.33395559 0.28295158 -599.14951 0 1134200 -599.14951 -599.14951 -0.074942304 -0.031372444 -0.10957012 -0.083884351 -599.14951 0 1134300 -599.14951 -599.14951 0.0010259564 -0.00038301389 0.0050301529 -0.0015692699 -599.14951 0 1134400 -599.14951 -599.14951 0.00010389687 1.1353649e-05 0.0001839276 0.00011640937 -599.14951 0 1134456 -599.14951 -599.14951 2.3374027e-06 -2.1574614e-07 3.3769404e-08 7.1941849e-06 -599.14951 0 Loop time of 1.5892 on 1 procs for 820 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.140903962 -599.149506007 -599.149506007 Force two-norm initial, final = 3.20277 8.54251e-08 Force max component initial, final = 2.62561 1.70172e-08 Final line search alpha, max atom move = 1 1.70172e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 72.12 Neigh | 0.26416 | 0.26416 | 0.26416 | 0.0 | 16.62 Comm | 0.052593 | 0.052593 | 0.052593 | 0.0 | 3.31 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.05 Other | | 0.1252 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134456 -598.79096 -598.79096 1041.2049 682.98453 -460.66299 2901.2931 -598.79096 0 1134500 -598.81786 -598.81786 -53.355297 -45.084724 -63.828087 -51.153081 -598.81786 0 1134600 -598.81919 -598.81919 -82.48523 -49.106381 -65.887155 -132.46215 -598.81919 0 1134700 -598.8193 -598.8193 -1.8418981 -1.2619481 -2.9344751 -1.3292712 -598.8193 0 1134800 -598.81932 -598.81932 5.830002 10.895243 13.71205 -7.1172876 -598.81932 0 1134900 -598.81932 -598.81932 -0.0020949121 -0.2779885 0.047476025 0.22422774 -598.81932 0 1135000 -598.81932 -598.81932 0.00023725862 -0.03785336 0.014440908 0.024124228 -598.81932 0 1135100 -598.81932 -598.81932 0.0024265585 0.00025386862 -0.0016403956 0.0086662023 -598.81932 0 1135200 -598.81932 -598.81932 -1.7045664e-05 0.00047821746 0.0005451208 -0.0010744753 -598.81932 0 1135300 -598.81932 -598.81932 -8.4194057e-08 -4.5550167e-08 -6.2223119e-08 -1.4480889e-07 -598.81932 0 1135400 -598.81932 -598.81932 1.2179655e-08 6.4623157e-09 4.1082318e-08 -1.1005668e-08 -598.81932 0 1135403 -598.81932 -598.81932 -2.4766636e-09 -2.515543e-09 -3.2170851e-09 -1.6973628e-09 -598.81932 0 Loop time of 1.60184 on 1 procs for 947 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.790957242 -598.819316392 -598.819316392 Force two-norm initial, final = 5.26841 1.52055e-11 Force max component initial, final = 4.9122 5.44943e-12 Final line search alpha, max atom move = 1 5.44943e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 74.54 Neigh | 0.20037 | 0.20037 | 0.20037 | 0.0 | 12.51 Comm | 0.060418 | 0.060418 | 0.060418 | 0.0 | 3.77 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1458 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 207 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135403 -598.34193 -598.34193 1402.2002 524.73818 -291.5733 3973.4356 -598.34193 0 1135500 -598.39104 -598.39104 -1.9429776 -49.167262 19.478845 23.859484 -598.39104 0 1135600 -598.39196 -598.39196 5.6044852 0.7941177 -18.457352 34.47669 -598.39196 0 1135700 -598.392 -598.392 0.63745327 0.86299512 0.88447318 0.16489152 -598.392 0 1135800 -598.392 -598.392 -1.0143094 -1.5648381 1.5970543 -3.0751442 -598.392 0 1135900 -598.392 -598.392 0.44791283 0.54442383 -0.47231766 1.2716323 -598.392 0 1136000 -598.392 -598.392 0.0445455 0.15978462 -0.12332032 0.097172193 -598.392 0 1136100 -598.392 -598.392 0.041795425 -0.020263579 0.015394346 0.13025551 -598.392 0 1136177 -598.392 -598.392 0.016930877 0.021982714 0.023878063 0.0049318536 -598.392 0 Loop time of 2.16544 on 1 procs for 774 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.341929781 -598.392001687 -598.392001687 Force two-norm initial, final = 7.02785 8.69179e-05 Force max component initial, final = 6.7299 4.04644e-05 Final line search alpha, max atom move = 1 4.04644e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6106 | 1.6106 | 1.6106 | 0.0 | 74.38 Neigh | 0.31147 | 0.31147 | 0.31147 | 0.0 | 14.38 Comm | 0.056447 | 0.056447 | 0.056447 | 0.0 | 2.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.04 Other | | 0.1859 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 242 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136177 -597.86145 -597.86145 1558.559 305.56944 -163.77512 4533.8827 -597.86145 0 1136200 -597.91733 -597.91733 -91.919578 -240.0568 -70.058103 34.356174 -597.91733 0 1136300 -597.92372 -597.92372 -51.286803 -70.573769 -124.60389 41.317254 -597.92372 0 1136400 -597.92389 -597.92389 -1.6008377 -2.3714626 -0.13299341 -2.298057 -597.92389 0 1136500 -597.9239 -597.9239 -1.2531972 -1.3240509 -0.73066369 -1.704877 -597.9239 0 1136600 -597.92391 -597.92391 -0.55047597 2.3058726 -4.2813321 0.32403158 -597.92391 0 1136700 -597.92391 -597.92391 0.0016020676 -0.01630162 -0.0057398347 0.026847657 -597.92391 0 1136800 -597.92391 -597.92391 0.00081052709 0.0012222865 -0.00080122164 0.0020105164 -597.92391 0 1136900 -597.92391 -597.92391 -9.1534849e-06 -6.7834109e-05 4.0166098e-05 2.0755671e-07 -597.92391 0 1137000 -597.92391 -597.92391 1.104937e-07 9.3509716e-08 1.6427611e-07 7.3695262e-08 -597.92391 0 1137029 -597.92391 -597.92391 -1.7684414e-09 1.6742299e-08 -4.8009546e-09 -1.7246668e-08 -597.92391 0 Loop time of 1.81074 on 1 procs for 852 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.861448054 -597.923905576 -597.923905576 Force two-norm initial, final = 7.95425 4.85354e-11 Force max component initial, final = 7.68298 2.9223e-11 Final line search alpha, max atom move = 1 2.9223e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 63.76 Neigh | 0.42838 | 0.42838 | 0.42838 | 0.0 | 23.66 Comm | 0.070848 | 0.070848 | 0.070848 | 0.0 | 3.91 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.1558 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 220 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137029 -597.39491 -597.39491 1565.5599 108.14792 -71.641674 4660.1734 -597.39491 0 1137100 -597.45798 -597.45798 4.4531008 31.504525 163.38536 -181.53059 -597.45798 0 1137200 -597.45906 -597.45906 -0.88249732 -1.615952 -3.6382812 2.6067412 -597.45906 0 1137300 -597.45907 -597.45907 -0.2247494 -0.83940943 -0.10293633 0.26809755 -597.45907 0 1137400 -597.45907 -597.45907 -0.040770391 0.026593874 -0.069428362 -0.079476686 -597.45907 0 1137500 -597.45907 -597.45907 -0.063157659 -0.055130298 -0.054554949 -0.079787729 -597.45907 0 1137600 -597.45907 -597.45907 0.0015960149 0.0018201847 0.0015643689 0.0014034912 -597.45907 0 1137700 -597.45907 -597.45907 -8.3217901e-06 -3.6129366e-06 -5.8711434e-05 3.7359e-05 -597.45907 0 1137796 -597.45907 -597.45907 7.6890575e-07 8.7061979e-07 8.6410554e-07 5.7199191e-07 -597.45907 0 Loop time of 1.65354 on 1 procs for 767 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.39491221 -597.459073828 -597.459073828 Force two-norm initial, final = 8.15305 3.12191e-09 Force max component initial, final = 7.90148 1.47722e-09 Final line search alpha, max atom move = 1 1.47722e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 71.06 Neigh | 0.23162 | 0.23162 | 0.23162 | 0.0 | 14.01 Comm | 0.084013 | 0.084013 | 0.084013 | 0.0 | 5.08 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.06 Other | | 0.1617 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137796 -596.96732 -596.96732 1479.8544 -32.261162 -18.547269 4490.3716 -596.96732 0 1137800 -596.98056 -596.98056 -2912.8915 -4749.4369 -5042.5399 1053.3022 -596.98056 0 1137900 -597.02526 -597.02526 35.043846 47.044772 8.9449252 49.141839 -597.02526 0 1138000 -597.02558 -597.02558 -6.4232085 -22.003334 11.050099 -8.3163906 -597.02558 0 1138100 -597.0256 -597.0256 3.3007221 6.5702006 1.7697421 1.5622235 -597.0256 0 1138200 -597.0256 -597.0256 -0.85559806 -1.3546887 -0.94157322 -0.27053223 -597.0256 0 1138300 -597.0256 -597.0256 -3.153478 1.0381885 -5.9590801 -4.5395424 -597.0256 0 1138400 -597.0256 -597.0256 -0.1663938 -0.23353185 -0.14559118 -0.12005839 -597.0256 0 1138500 -597.0256 -597.0256 -0.00011381903 -0.0016194367 -0.00018528394 0.0014632636 -597.0256 0 1138600 -597.0256 -597.0256 -3.9315462e-06 -1.0702289e-05 8.5453855e-08 -1.1778037e-06 -597.0256 0 1138642 -597.0256 -597.0256 -1.0946533e-08 -7.8675097e-09 -7.4909635e-09 -1.7481125e-08 -597.0256 0 Loop time of 1.4966 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.967318978 -597.025603986 -597.025603986 Force two-norm initial, final = 7.84843 1.14767e-10 Force max component initial, final = 7.61815 2.96562e-11 Final line search alpha, max atom move = 1 2.96562e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 70.45 Neigh | 0.25067 | 0.25067 | 0.25067 | 0.0 | 16.75 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 3.94 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1316 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 246 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138642 -596.58851 -596.58851 1329.9327 -111.82732 6.4825953 4095.1427 -596.58851 0 1138700 -596.63568 -596.63568 97.228397 -17.458731 202.15767 106.98625 -596.63568 0 1138800 -596.63701 -596.63701 -5.8194163 -1.3995525 -10.163869 -5.8948276 -596.63701 0 1138900 -596.63706 -596.63706 -1.7543491 3.0119649 1.1831789 -9.4581912 -596.63706 0 1139000 -596.63707 -596.63707 0.3420646 0.10340475 -1.8246916 2.7474807 -596.63707 0 1139100 -596.63707 -596.63707 0.058880563 0.23879345 0.10263908 -0.16479084 -596.63707 0 1139200 -596.63707 -596.63707 -0.37647795 0.7979212 -0.73320151 -1.1941535 -596.63707 0 1139300 -596.63707 -596.63707 -0.17293425 -0.33536737 -0.16780569 -0.015629703 -596.63707 0 1139400 -596.63707 -596.63707 0.65807379 0.36611407 0.35591708 1.2521902 -596.63707 0 1139500 -596.63707 -596.63707 0.0093158572 0.079948083 0.28454183 -0.33654234 -596.63707 0 1139600 -596.63707 -596.63707 0.20873441 0.0760239 0.18281586 0.36736347 -596.63707 0 1139700 -596.63707 -596.63707 -0.0070527822 -0.040986063 -0.1352248 0.15505251 -596.63707 0 1139800 -596.63707 -596.63707 -0.00050757928 -0.00086458697 -0.0018074423 0.0011492914 -596.63707 0 1139820 -596.63707 -596.63707 -0.00067554328 -0.00099618791 -0.00063515149 -0.00039529045 -596.63707 0 Loop time of 2.78342 on 1 procs for 1178 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.588509792 -596.637066697 -596.637066697 Force two-norm initial, final = 7.15907 3.10554e-06 Force max component initial, final = 6.95171 1.69217e-06 Final line search alpha, max atom move = 1 1.69217e-06 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2367 | 2.2367 | 2.2367 | 0.0 | 80.36 Neigh | 0.23113 | 0.23113 | 0.23113 | 0.0 | 8.30 Comm | 0.093474 | 0.093474 | 0.093474 | 0.0 | 3.36 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.05 Other | | 0.2205 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139820 -596.7108 -596.7108 -234.48115 -55.555853 66.622325 -714.50992 -596.7108 0 1139900 -596.71252 -596.71252 -7.8222003 -7.1731384 -8.4680052 -7.8254574 -596.71252 0 1140000 -596.71254 -596.71254 -1.0956083 -3.0856672 -1.155427 0.95426919 -596.71254 0 1140100 -596.71254 -596.71254 0.35786485 1.2813521 0.20104585 -0.40880335 -596.71254 0 1140200 -596.71254 -596.71254 -0.10440345 -0.15553159 -0.097525376 -0.060153382 -596.71254 0 1140300 -596.71254 -596.71254 -0.0018516659 0.0035826066 -0.0010902152 -0.008047389 -596.71254 0 1140381 -596.71254 -596.71254 2.6038875e-05 4.6238147e-05 4.2887505e-05 -1.1009027e-05 -596.71254 0 Loop time of 0.970298 on 1 procs for 561 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.710804994 -596.712538022 -596.712538022 Force two-norm initial, final = 1.25683 1.11239e-07 Force max component initial, final = 1.21359 7.85269e-08 Final line search alpha, max atom move = 1 7.85269e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7461 | 0.7461 | 0.7461 | 0.0 | 76.89 Neigh | 0.088874 | 0.088874 | 0.088874 | 0.0 | 9.16 Comm | 0.04212 | 0.04212 | 0.04212 | 0.0 | 4.34 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.07 Other | | 0.0924 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140381 -596.33723 -596.33723 1170.9858 -144.90327 45.228598 3612.6321 -596.33723 0 1140400 -596.36993 -596.36993 -649.64186 -196.30607 -1052.72 -699.89952 -596.36993 0 1140500 -596.37483 -596.37483 27.744325 20.668528 38.451618 24.11283 -596.37483 0 1140600 -596.37496 -596.37496 3.1343214 -0.91959627 -2.1140785 12.436639 -596.37496 0 1140700 -596.37498 -596.37498 -1.8151892 -1.7293327 -1.7477103 -1.9685246 -596.37498 0 1140800 -596.37498 -596.37498 -0.41302379 -0.22046139 -0.46775364 -0.55085633 -596.37498 0 1140900 -596.37498 -596.37498 -0.0079134729 -0.058299306 0.070708883 -0.036149996 -596.37498 0 1141000 -596.37498 -596.37498 9.3625627e-05 0.00031288894 -0.0002735507 0.00024153864 -596.37498 0 1141067 -596.37498 -596.37498 1.5595387e-06 1.1204972e-05 1.5348215e-05 -2.1874571e-05 -596.37498 0 Loop time of 1.3626 on 1 procs for 686 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.337231136 -596.374980441 -596.374980441 Force two-norm initial, final = 6.31606 9.54261e-08 Force max component initial, final = 6.13535 3.71492e-08 Final line search alpha, max atom move = 1 3.71492e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94786 | 0.94786 | 0.94786 | 0.0 | 69.56 Neigh | 0.23848 | 0.23848 | 0.23848 | 0.0 | 17.50 Comm | 0.054222 | 0.054222 | 0.054222 | 0.0 | 3.98 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.121 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 216 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141067 -596.06028 -596.06028 976.81969 -200.35939 43.889374 3086.9291 -596.06028 0 1141100 -596.08625 -596.08625 -12.514982 -42.339457 -67.841041 72.635553 -596.08625 0 1141200 -596.08815 -596.08815 -49.813822 -39.360856 -94.568753 -15.511856 -596.08815 0 1141300 -596.0882 -596.0882 6.499616 0.60174112 -6.6366623 25.533769 -596.0882 0 1141400 -596.0882 -596.0882 -1.0487811 0.31377988 -2.9296588 -0.53046447 -596.0882 0 1141500 -596.0882 -596.0882 0.032987419 0.082191341 0.75508292 -0.738312 -596.0882 0 1141600 -596.0882 -596.0882 -0.79724164 -1.2957447 -0.033938828 -1.0620414 -596.0882 0 1141700 -596.0882 -596.0882 -0.033161019 -0.072932335 -0.10230753 0.075756812 -596.0882 0 1141800 -596.0882 -596.0882 -0.027757281 -0.014968 -0.027010585 -0.041293258 -596.0882 0 1141900 -596.0882 -596.0882 0.0051269545 0.0051168296 0.0046904711 0.0055735626 -596.0882 0 1142000 -596.0882 -596.0882 -0.00017425167 -0.00028373561 0.0018964366 -0.002135456 -596.0882 0 1142100 -596.0882 -596.0882 -3.0473015e-05 0.0010379319 -0.0013835974 0.00025424646 -596.0882 0 1142178 -596.0882 -596.0882 -3.9823514e-07 -8.7696514e-07 -1.6932647e-08 -3.0080762e-07 -596.0882 0 Loop time of 2.70883 on 1 procs for 1111 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.060281854 -596.088204153 -596.088204153 Force two-norm initial, final = 5.40409 2.75158e-09 Force max component initial, final = 5.24517 1.49084e-09 Final line search alpha, max atom move = 1 1.49084e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1809 | 2.1809 | 2.1809 | 0.0 | 80.51 Neigh | 0.22972 | 0.22972 | 0.22972 | 0.0 | 8.48 Comm | 0.07434 | 0.07434 | 0.07434 | 0.0 | 2.74 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.05 Other | | 0.2223 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142178 -595.83194 -595.83194 815.34993 -181.32219 47.2198 2580.1522 -595.83194 0 1142200 -595.84922 -595.84922 -23.229017 -26.749129 -45.438783 2.5008601 -595.84922 0 1142300 -595.85137 -595.85137 23.907299 35.12531 29.665509 6.9310776 -595.85137 0 1142400 -595.85152 -595.85152 -2.9901564 -3.4290914 -2.6429721 -2.8984056 -595.85152 0 1142500 -595.85153 -595.85153 -1.3544142 -2.9018093 1.1133522 -2.2747855 -595.85153 0 1142600 -595.85153 -595.85153 -0.270687 -0.56935136 -0.033085553 -0.20962409 -595.85153 0 1142700 -595.85153 -595.85153 0.0087026237 0.060678643 -0.04501941 0.010448637 -595.85153 0 1142800 -595.85153 -595.85153 0.15532844 0.47349368 0.055866242 -0.063374614 -595.85153 0 1142900 -595.85153 -595.85153 -0.014047135 -0.0066486785 -0.022206879 -0.013285847 -595.85153 0 1143000 -595.85153 -595.85153 0.0039372554 0.0040094554 0.0028102431 0.0049920678 -595.85153 0 1143043 -595.85153 -595.85153 -0.00030584239 -0.00029005356 -0.00037063636 -0.00025683725 -595.85153 0 Loop time of 2.71964 on 1 procs for 865 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.83193824 -595.851526251 -595.851526251 Force two-norm initial, final = 4.51722 1.05212e-06 Force max component initial, final = 4.386 6.30255e-07 Final line search alpha, max atom move = 1 6.30255e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0162 | 2.0162 | 2.0162 | 0.0 | 74.13 Neigh | 0.38003 | 0.38003 | 0.38003 | 0.0 | 13.97 Comm | 0.074997 | 0.074997 | 0.074997 | 0.0 | 2.76 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.04 Other | | 0.2473 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143043 -595.65012 -595.65012 631.28821 -176.07098 26.576402 2043.3592 -595.65012 0 1143100 -595.66227 -595.66227 -6.9698992 -14.646021 -60.36955 54.105873 -595.66227 0 1143200 -595.66271 -595.66271 -6.2794412 -14.980496 -6.1519826 2.2941547 -595.66271 0 1143300 -595.66273 -595.66273 -15.027488 -13.167425 -6.1856373 -25.7294 -595.66273 0 1143400 -595.66273 -595.66273 -0.11185448 -0.15466745 -0.087379448 -0.093516556 -595.66273 0 1143500 -595.66273 -595.66273 0.023390519 -0.053089022 0.22741898 -0.1041584 -595.66273 0 1143600 -595.66273 -595.66273 0.037536546 0.030858172 0.029135538 0.052615928 -595.66273 0 1143700 -595.66273 -595.66273 -0.00048553137 -0.00054683713 -0.00025970967 -0.00065004733 -595.66273 0 1143800 -595.66273 -595.66273 7.5974563e-08 1.1860209e-07 1.503791e-08 9.4283688e-08 -595.66273 0 1143860 -595.66273 -595.66273 9.7147084e-08 3.7339386e-08 1.5286927e-07 1.0123259e-07 -595.66273 0 Loop time of 1.63804 on 1 procs for 817 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.650118103 -595.662734038 -595.662734038 Force two-norm initial, final = 3.58247 3.46463e-10 Force max component initial, final = 3.47481 2.60031e-10 Final line search alpha, max atom move = 1 2.60031e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 72.12 Neigh | 0.24261 | 0.24261 | 0.24261 | 0.0 | 14.81 Comm | 0.054775 | 0.054775 | 0.054775 | 0.0 | 3.34 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.06 Other | | 0.1581 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143860 -595.51283 -595.51283 465.92812 -155.14329 18.155002 1534.7727 -595.51283 0 1143900 -595.51968 -595.51968 26.819804 45.037462 8.2626183 27.159332 -595.51968 0 1144000 -595.52006 -595.52006 -2.5117255 -0.26685678 -8.0039211 0.73560146 -595.52006 0 1144100 -595.52008 -595.52008 -1.8829666 -9.3754875 4.3072 -0.58061235 -595.52008 0 1144200 -595.52009 -595.52009 0.49128476 4.3836778e-05 1.7247503 -0.25093987 -595.52009 0 1144300 -595.52009 -595.52009 -0.62082512 -0.60007705 0.036890867 -1.2992892 -595.52009 0 1144400 -595.52009 -595.52009 0.19287179 0.10429912 -0.57119344 1.0455097 -595.52009 0 1144500 -595.52009 -595.52009 -0.00026359034 -0.00095145396 0.0017343463 -0.0015736633 -595.52009 0 1144600 -595.52009 -595.52009 -2.4852021e-07 5.4344891e-07 -3.8400093e-06 2.5509998e-06 -595.52009 0 1144700 -595.52009 -595.52009 2.2442321e-08 6.6609287e-09 3.374512e-08 2.6920914e-08 -595.52009 0 1144725 -595.52009 -595.52009 8.0801744e-09 1.79924e-08 7.9302366e-09 -1.6821138e-09 -595.52009 0 Loop time of 1.53792 on 1 procs for 865 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.512832078 -595.52008632 -595.52008632 Force two-norm initial, final = 2.69491 4.3727e-11 Force max component initial, final = 2.61073 3.06138e-11 Final line search alpha, max atom move = 1 3.06138e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1341 | 1.1341 | 1.1341 | 0.0 | 73.74 Neigh | 0.20033 | 0.20033 | 0.20033 | 0.0 | 13.03 Comm | 0.058648 | 0.058648 | 0.058648 | 0.0 | 3.81 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1436 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144725 -595.41799 -595.41799 328.53941 -104.55899 19.634327 1070.5429 -595.41799 0 1144800 -595.42146 -595.42146 18.268626 14.344431 28.916306 11.545141 -595.42146 0 1144900 -595.42151 -595.42151 1.0011624 1.5665266 0.50495023 0.93201023 -595.42151 0 1145000 -595.42151 -595.42151 0.28425097 0.16123057 0.26918314 0.42233921 -595.42151 0 1145100 -595.42151 -595.42151 0.13519206 -0.39151712 -0.72135366 1.5184469 -595.42151 0 1145200 -595.42151 -595.42151 0.22967664 0.051541893 0.081592819 0.55589521 -595.42151 0 1145300 -595.42151 -595.42151 0.23219855 0.32864803 0.2628558 0.10509181 -595.42151 0 1145389 -595.42151 -595.42151 -0.050204695 -0.03973024 -0.091911821 -0.018972024 -595.42151 0 Loop time of 1.10964 on 1 procs for 664 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.41798577 -595.421514764 -595.421514764 Force two-norm initial, final = 1.87817 0.000187324 Force max component initial, final = 1.82147 0.000156406 Final line search alpha, max atom move = 1 0.000156406 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83696 | 0.83696 | 0.83696 | 0.0 | 75.43 Neigh | 0.12404 | 0.12404 | 0.12404 | 0.0 | 11.18 Comm | 0.042856 | 0.042856 | 0.042856 | 0.0 | 3.86 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.1049 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145389 -595.3643 -595.3643 192.04549 -46.605534 18.045492 604.69651 -595.3643 0 1145400 -595.3652 -595.3652 1.9263082 14.553458 -16.923937 8.1494041 -595.3652 0 1145500 -595.36544 -595.36544 -14.257196 -2.5686423 -24.284083 -15.918862 -595.36544 0 1145600 -595.36544 -595.36544 -1.3946293 -1.2205796 -2.656757 -0.30655131 -595.36544 0 1145700 -595.36544 -595.36544 -0.069091559 -0.20883419 -0.27395338 0.27551289 -595.36544 0 1145800 -595.36544 -595.36544 -0.49888966 -0.25109712 -0.78581599 -0.45975587 -595.36544 0 1145900 -595.36544 -595.36544 -0.0080961049 0.0053658105 -0.023599772 -0.006054353 -595.36544 0 1146000 -595.36544 -595.36544 1.5023137e-05 -6.0901764e-05 3.2586688e-05 7.3384488e-05 -595.36544 0 1146100 -595.36544 -595.36544 1.5369605e-06 6.8236083e-06 6.1635053e-06 -8.3762321e-06 -595.36544 0 1146184 -595.36544 -595.36544 -2.6244949e-09 2.2910899e-09 1.6923147e-07 -1.7939604e-07 -595.36544 0 Loop time of 1.45515 on 1 procs for 795 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.364296466 -595.365442243 -595.365442243 Force two-norm initial, final = 1.05932 4.25313e-10 Force max component initial, final = 1.02903 3.05285e-10 Final line search alpha, max atom move = 1 3.05285e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 74.60 Neigh | 0.1296 | 0.1296 | 0.1296 | 0.0 | 8.91 Comm | 0.054247 | 0.054247 | 0.054247 | 0.0 | 3.73 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.1847 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146184 -595.35141 -595.35141 49.113356 -8.621165 2.277781 153.68345 -595.35141 0 1146200 -595.35148 -595.35148 -13.408 -8.8623109 -11.327502 -20.034188 -595.35148 0 1146300 -595.35149 -595.35149 0.027516403 -0.5488787 0.58951567 0.041912238 -595.35149 0 1146400 -595.35149 -595.35149 -0.57613939 -0.40806019 -0.7206884 -0.59966957 -595.35149 0 1146500 -595.35149 -595.35149 -0.0051484859 0.0061433736 -0.010717019 -0.010871812 -595.35149 0 1146600 -595.35149 -595.35149 -1.752094e-05 0.00019871093 0.00014010567 -0.00039137943 -595.35149 0 1146700 -595.35149 -595.35149 -1.6562107e-05 -7.9218806e-06 -2.120791e-05 -2.055653e-05 -595.35149 0 1146800 -595.35149 -595.35149 -1.8609469e-08 -7.101578e-08 7.3304665e-08 -5.8117292e-08 -595.35149 0 1146838 -595.35149 -595.35149 1.3827035e-09 3.9253117e-09 -1.0998144e-09 1.3226133e-09 -595.35149 0 Loop time of 1.19629 on 1 procs for 654 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.351414666 -595.351488294 -595.351488294 Force two-norm initial, final = 0.268553 2.26234e-11 Force max component initial, final = 0.261553 6.68063e-12 Final line search alpha, max atom move = 1 6.68063e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96202 | 0.96202 | 0.96202 | 0.0 | 80.42 Neigh | 0.051767 | 0.051767 | 0.051767 | 0.0 | 4.33 Comm | 0.053477 | 0.053477 | 0.053477 | 0.0 | 4.47 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1281 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146838 -595.37906 -595.37906 -89.660982 22.963091 -2.0381599 -289.90788 -595.37906 0 1146900 -595.37932 -595.37932 -18.440076 -42.034464 -6.6623303 -6.6234325 -595.37932 0 1147000 -595.37934 -595.37934 -7.6142107 -6.2402845 -9.6564342 -6.9459133 -595.37934 0 1147100 -595.37934 -595.37934 0.010729748 0.31021351 -0.018502353 -0.25952192 -595.37934 0 1147200 -595.37934 -595.37934 0.00025368454 -0.0031932632 0.010387437 -0.0064331203 -595.37934 0 1147300 -595.37934 -595.37934 0.00016727731 0.0049143388 -0.00011612658 -0.0042963803 -595.37934 0 1147321 -595.37934 -595.37934 -0.0025462917 -0.0014886479 -0.0027820764 -0.0033681509 -595.37934 0 Loop time of 0.903743 on 1 procs for 483 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.379063587 -595.379335382 -595.379335382 Force two-norm initial, final = 0.507685 7.8782e-06 Force max component initial, final = 0.493405 5.73237e-06 Final line search alpha, max atom move = 1 5.73237e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6776 | 0.6776 | 0.6776 | 0.0 | 74.98 Neigh | 0.081034 | 0.081034 | 0.081034 | 0.0 | 8.97 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 3.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.024947 | 0.024947 | 0.024947 | 0.0 | 2.76 Other | | 0.08932 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147321 -595.4473 -595.4473 -222.41866 70.616232 -19.1104 -718.76182 -595.4473 0 1147400 -595.44897 -595.44897 -5.0983143 -4.2105755 -14.49761 3.4132424 -595.44897 0 1147500 -595.44901 -595.44901 -3.4652929 -1.2579826 -2.7675044 -6.3703917 -595.44901 0 1147600 -595.44901 -595.44901 -1.0926327 -0.6551464 -2.1418134 -0.48093823 -595.44901 0 1147700 -595.44901 -595.44901 0.013128241 -0.022819246 0.068144039 -0.0059400693 -595.44901 0 1147800 -595.44901 -595.44901 0.00077023345 0.0003136082 0.0031436331 -0.0011465409 -595.44901 0 1147857 -595.44901 -595.44901 -0.00018722232 -9.272638e-05 -0.00026200073 -0.00020693984 -595.44901 0 Loop time of 0.914763 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.447300486 -595.449007633 -595.449007633 Force two-norm initial, final = 1.26121 5.98922e-07 Force max component initial, final = 1.22323 4.45841e-07 Final line search alpha, max atom move = 1 4.45841e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68978 | 0.68978 | 0.68978 | 0.0 | 75.41 Neigh | 0.10238 | 0.10238 | 0.10238 | 0.0 | 11.19 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 3.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.08657 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147857 -595.5572 -595.5572 -350.87155 98.604976 -15.411589 -1135.808 -595.5572 0 1147900 -595.5612 -595.5612 67.159931 137.01298 71.053242 -6.5864295 -595.5612 0 1148000 -595.56156 -595.56156 -2.763982 -0.22122288 -3.545267 -4.5254562 -595.56156 0 1148100 -595.56156 -595.56156 -0.45446295 -0.047720663 -1.3005478 -0.015120383 -595.56156 0 1148200 -595.56156 -595.56156 -0.64056136 0.0493255 -1.2693446 -0.70166501 -595.56156 0 1148300 -595.56156 -595.56156 -0.030217406 -0.10969824 -0.0010841381 0.020130159 -595.56156 0 1148400 -595.56156 -595.56156 -0.0042586569 0.00078161489 0.011412882 -0.024970468 -595.56156 0 1148469 -595.56156 -595.56156 0.0008797395 0.00079812716 -0.011889906 0.013730997 -595.56156 0 Loop time of 1.93174 on 1 procs for 612 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.557197397 -595.561560989 -595.561560989 Force two-norm initial, final = 1.99087 3.13872e-05 Force max component initial, final = 1.93276 2.33654e-05 Final line search alpha, max atom move = 1 2.33654e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 74.46 Neigh | 0.21547 | 0.21547 | 0.21547 | 0.0 | 11.15 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 5.43 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.1721 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 135 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148469 -595.71037 -595.71037 -484.52375 126.05431 -27.20278 -1552.4228 -595.71037 0 1148500 -595.71789 -595.71789 33.517107 -84.826176 100.18556 85.191935 -595.71789 0 1148600 -595.71859 -595.71859 -2.4414158 -13.495568 2.1221104 4.0492098 -595.71859 0 1148700 -595.71866 -595.71866 1.1104215 1.2758934 1.0441015 1.0112696 -595.71866 0 1148800 -595.71867 -595.71867 -0.016231785 0.065711732 1.7287806 -1.8431877 -595.71867 0 1148900 -595.71867 -595.71867 -0.54010937 -0.55698197 -1.1321117 0.068765539 -595.71867 0 1149000 -595.71867 -595.71867 0.0052703806 0.22105192 -0.027671925 -0.17756885 -595.71867 0 1149100 -595.71867 -595.71867 0.026395458 0.062900949 -0.29782583 0.31411126 -595.71867 0 1149200 -595.71867 -595.71867 0.01368367 0.0016820249 -0.0063076476 0.045676633 -595.71867 0 1149300 -595.71867 -595.71867 -0.0089182215 -0.043011075 0.061620999 -0.045364588 -595.71867 0 1149400 -595.71867 -595.71867 0.0031295869 0.002934671 0.0024223581 0.0040317316 -595.71867 0 1149500 -595.71867 -595.71867 0.00039372144 0.00078399867 -0.00017299006 0.00057015571 -595.71867 0 1149508 -595.71867 -595.71867 0.00049255671 -0.0012170368 3.2331707e-06 0.0026914737 -595.71867 0 Loop time of 2.45672 on 1 procs for 1039 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.710371816 -595.718668117 -595.718668117 Force two-norm initial, final = 2.71984 8.85798e-06 Force max component initial, final = 2.6412 4.57909e-06 Final line search alpha, max atom move = 1 4.57909e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8999 | 1.8999 | 1.8999 | 0.0 | 77.33 Neigh | 0.23936 | 0.23936 | 0.23936 | 0.0 | 9.74 Comm | 0.073734 | 0.073734 | 0.073734 | 0.0 | 3.00 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.05 Other | | 0.2423 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 197 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149508 -595.90882 -595.90882 -609.58082 151.07944 -30.93464 -1948.8873 -595.90882 0 1149600 -595.92217 -595.92217 64.329519 125.48404 23.845245 43.659271 -595.92217 0 1149700 -595.92229 -595.92229 3.0802636 -5.384351 1.8062739 12.818868 -595.92229 0 1149800 -595.92229 -595.92229 3.6383432 -0.261863 9.9696976 1.2071949 -595.92229 0 1149900 -595.92229 -595.92229 -0.31817981 -0.45283606 -0.14484658 -0.35685678 -595.92229 0 1150000 -595.92229 -595.92229 -0.12572666 -0.11644445 -0.30105446 0.040318925 -595.92229 0 1150100 -595.92229 -595.92229 -0.0083179534 -0.010419201 -0.0019214105 -0.012613248 -595.92229 0 1150130 -595.92229 -595.92229 0.017888836 0.010670846 0.027650181 0.015345483 -595.92229 0 Loop time of 1.43037 on 1 procs for 622 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.908822049 -595.92229294 -595.92229294 Force two-norm initial, final = 3.41437 6.92978e-05 Force max component initial, final = 3.31486 4.70163e-05 Final line search alpha, max atom move = 1 4.70163e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 77.28 Neigh | 0.15532 | 0.15532 | 0.15532 | 0.0 | 10.86 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 3.12 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.05 Other | | 0.1242 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150130 -596.1548 -596.1548 -740.1625 159.54266 -38.123361 -2341.9068 -596.1548 0 1150200 -596.17426 -596.17426 -45.382757 -141.18639 -45.986612 51.024729 -596.17426 0 1150300 -596.17462 -596.17462 -1.392617 1.682632 -3.030599 -2.8298842 -596.17462 0 1150400 -596.17464 -596.17464 0.97265339 0.078201305 4.3533713 -1.5136124 -596.17464 0 1150500 -596.17465 -596.17465 2.1508965 2.1562167 1.8940856 2.4023873 -596.17465 0 1150600 -596.17465 -596.17465 0.53883739 1.7452018 -0.030566945 -0.098122724 -596.17465 0 1150700 -596.17465 -596.17465 0.023378966 0.11219098 0.0085242049 -0.050578288 -596.17465 0 1150800 -596.17465 -596.17465 0.17880342 0.16168778 0.27322707 0.10149541 -596.17465 0 1150900 -596.17465 -596.17465 -0.0081218541 -0.03364676 -0.010829477 0.020110675 -596.17465 0 1151000 -596.17465 -596.17465 0.00064309253 0.0013976641 0.004615262 -0.0040836485 -596.17465 0 1151100 -596.17465 -596.17465 -0.014994636 -0.0078422033 -0.023401307 -0.013740397 -596.17465 0 1151115 -596.17465 -596.17465 0.0019665566 0.0023579911 0.0012455205 0.0022961583 -596.17465 0 Loop time of 1.77962 on 1 procs for 985 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.154797702 -596.174647412 -596.174647412 Force two-norm initial, final = 4.10075 7.18895e-06 Force max component initial, final = 3.98204 4.00764e-06 Final line search alpha, max atom move = 1 4.00764e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 76.12 Neigh | 0.18661 | 0.18661 | 0.18661 | 0.0 | 10.49 Comm | 0.068344 | 0.068344 | 0.068344 | 0.0 | 3.84 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1688 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151115 -596.44977 -596.44977 -873.94707 147.45241 -38.482577 -2730.811 -596.44977 0 1151200 -596.47679 -596.47679 -70.856868 88.106744 -179.15778 -121.51957 -596.47679 0 1151300 -596.47719 -596.47719 -1.5802392 -13.744556 16.736151 -7.7323125 -596.47719 0 1151400 -596.4772 -596.4772 2.8272431 9.8593042 -0.84901141 -0.52856347 -596.4772 0 1151500 -596.4772 -596.4772 -0.15292219 -0.14939893 -0.38017543 0.070807804 -596.4772 0 1151600 -596.4772 -596.4772 0.082529345 0.37659284 0.16442114 -0.29342594 -596.4772 0 1151700 -596.4772 -596.4772 0.054192021 -0.089105478 0.076487839 0.1751937 -596.4772 0 1151800 -596.4772 -596.4772 0.045486768 0.10291074 0.27559264 -0.24204308 -596.4772 0 1151900 -596.4772 -596.4772 0.15001038 0.072046973 0.087710918 0.29027324 -596.4772 0 1152000 -596.4772 -596.4772 0.04718899 -0.020954288 0.10976585 0.052755407 -596.4772 0 1152100 -596.4772 -596.4772 0.018818429 0.0026813166 0.0098055551 0.043968414 -596.4772 0 1152200 -596.4772 -596.4772 0.056991728 0.096113564 0.082361364 -0.0074997428 -596.4772 0 1152300 -596.4772 -596.4772 0.0012312671 0.00096683517 0.0018066844 0.00092028162 -596.4772 0 1152400 -596.4772 -596.4772 0.0022497582 0.0011203954 0.0065568809 -0.00092800171 -596.4772 0 1152500 -596.4772 -596.4772 0.0001245251 -0.00031072913 0.00083184479 -0.00014754037 -596.4772 0 1152600 -596.4772 -596.4772 -1.8989818e-08 -5.7128394e-08 -6.4521098e-08 6.468004e-08 -596.4772 0 1152609 -596.4772 -596.4772 5.9447151e-08 -2.6828342e-07 -1.2661177e-08 4.5928605e-07 -596.4772 0 Loop time of 3.82506 on 1 procs for 1494 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.449768375 -596.477204024 -596.477204024 Force two-norm initial, final = 4.7771 9.09597e-10 Force max component initial, final = 4.64149 7.80643e-10 Final line search alpha, max atom move = 1 7.80643e-10 Iterations, force evaluations = 1494 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0245 | 3.0245 | 3.0245 | 0.0 | 79.07 Neigh | 0.20136 | 0.20136 | 0.20136 | 0.0 | 5.26 Comm | 0.24644 | 0.24644 | 0.24644 | 0.0 | 6.44 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.04 Other | | 0.3507 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 195 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152609 -596.79439 -596.79439 -996.07461 114.29782 -26.460926 -3076.0607 -596.79439 0 1152700 -596.83003 -596.83003 -7.9269474 -20.417875 -24.66917 21.306202 -596.83003 0 1152800 -596.83016 -596.83016 2.1528654 -2.6729797 0.098050219 9.0335255 -596.83016 0 1152900 -596.83017 -596.83017 0.33526105 1.4198354 -0.1726923 -0.24135995 -596.83017 0 1153000 -596.83017 -596.83017 0.95336986 0.12775165 3.8571276 -1.1247696 -596.83017 0 1153100 -596.83017 -596.83017 0.0069272352 0.0092992901 0.0010817056 0.01040071 -596.83017 0 1153200 -596.83017 -596.83017 0.00027536868 0.0012255949 0.0034349625 -0.0038344514 -596.83017 0 1153207 -596.83017 -596.83017 -0.0064049946 -0.0065923264 -0.0034664101 -0.0091562474 -596.83017 0 Loop time of 1.18906 on 1 procs for 598 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.794394429 -596.830173437 -596.830173437 Force two-norm initial, final = 5.37773 2.03092e-05 Force max component initial, final = 5.22591 1.55558e-05 Final line search alpha, max atom move = 1 1.55558e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84837 | 0.84837 | 0.84837 | 0.0 | 71.35 Neigh | 0.19933 | 0.19933 | 0.19933 | 0.0 | 16.76 Comm | 0.041337 | 0.041337 | 0.041337 | 0.0 | 3.48 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.05 Other | | 0.09926 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153207 -597.18677 -597.18677 -1102.2504 80.296661 -15.459015 -3371.5889 -597.18677 0 1153300 -597.22952 -597.22952 -7.0138916 70.317683 58.421359 -149.78072 -597.22952 0 1153400 -597.23046 -597.23046 8.9177007 -21.215598 18.961973 29.006727 -597.23046 0 1153500 -597.23049 -597.23049 2.7040809 0.28012968 -5.606634 13.438747 -597.23049 0 1153600 -597.2305 -597.2305 -1.3468293 -0.20329743 -4.9001634 1.0629731 -597.2305 0 1153700 -597.2305 -597.2305 0.10632087 -0.74812175 0.42489596 0.64218841 -597.2305 0 1153800 -597.2305 -597.2305 0.032053507 0.063299514 0.064710229 -0.031849223 -597.2305 0 1153900 -597.2305 -597.2305 -0.37470611 -0.33081194 -0.39309613 -0.40021026 -597.2305 0 1154000 -597.2305 -597.2305 0.0030896362 -0.0095442743 0.0096281183 0.0091850646 -597.2305 0 1154100 -597.2305 -597.2305 -0.0022574358 -0.0064763086 -0.0081257856 0.0078297868 -597.2305 0 1154200 -597.2305 -597.2305 -0.0018186599 -0.0020620518 -0.0030023099 -0.0003916179 -597.2305 0 1154300 -597.2305 -597.2305 -5.9754233e-06 -0.00020668749 0.00018063382 8.1274027e-06 -597.2305 0 1154400 -597.2305 -597.2305 -3.2885565e-08 1.7328686e-08 -1.3734623e-07 2.1360853e-08 -597.2305 0 1154411 -597.2305 -597.2305 1.6862422e-07 2.1625907e-07 1.3550161e-07 1.5411199e-07 -597.2305 0 Loop time of 2.31276 on 1 procs for 1204 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.186766639 -597.230501359 -597.230501359 Force two-norm initial, final = 5.89263 5.12439e-10 Force max component initial, final = 5.725 3.66968e-10 Final line search alpha, max atom move = 1 3.66968e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 71.42 Neigh | 0.38199 | 0.38199 | 0.38199 | 0.0 | 16.52 Comm | 0.097436 | 0.097436 | 0.097436 | 0.0 | 4.21 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.05 Other | | 0.1801 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 318 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154411 -597.61822 -597.61822 -1171.1579 6.9694445 28.08836 -3548.5316 -597.61822 0 1154500 -597.66709 -597.66709 45.996292 119.54493 106.99105 -88.547105 -597.66709 0 1154600 -597.66792 -597.66792 1.6158438 1.4657799 2.5585084 0.82324308 -597.66792 0 1154700 -597.66793 -597.66793 -0.64286854 -1.0926594 -1.6997945 0.8638483 -597.66793 0 1154800 -597.66793 -597.66793 -0.45956926 -0.97036136 0.016142509 -0.42448892 -597.66793 0 1154900 -597.66793 -597.66793 -0.05189367 -0.1094792 -0.013338183 -0.032863627 -597.66793 0 1155000 -597.66793 -597.66793 -0.054193606 -0.016154705 -0.11730611 -0.029120005 -597.66793 0 1155100 -597.66793 -597.66793 -0.010568967 -0.0043492996 -0.0074177924 -0.019939808 -597.66793 0 1155194 -597.66793 -597.66793 -0.00055757494 -0.00048692125 -0.00060157767 -0.00058422589 -597.66793 0 Loop time of 1.54585 on 1 procs for 783 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.618222568 -597.667933909 -597.667933909 Force two-norm initial, final = 6.20314 1.65085e-06 Force max component initial, final = 6.02206 1.02038e-06 Final line search alpha, max atom move = 1 1.02038e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 69.85 Neigh | 0.26895 | 0.26895 | 0.26895 | 0.0 | 17.40 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 3.60 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.06 Other | | 0.1404 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 216 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155194 -598.06934 -598.06934 -1211.9089 -117.414 56.489433 -3574.802 -598.06934 0 1155200 -598.10373 -598.10373 113.025 223.5591 241.35925 -125.84337 -598.10373 0 1155300 -598.12 -598.12 22.658067 35.858357 29.74762 2.3682244 -598.12 0 1155400 -598.12063 -598.12063 3.0142198 1.6093551 19.221196 -11.787892 -598.12063 0 1155500 -598.12069 -598.12069 3.2956431 7.6149551 -1.9560012 4.2279755 -598.12069 0 1155600 -598.1207 -598.1207 -13.545731 -18.260808 -21.695674 -0.68071008 -598.1207 0 1155700 -598.1207 -598.1207 1.4230025 1.6085259 1.9132546 0.7472271 -598.1207 0 1155800 -598.1207 -598.1207 0.25979009 0.093470047 0.26840829 0.41749194 -598.1207 0 1155900 -598.1207 -598.1207 -0.07821447 -0.26683306 -0.11806898 0.15025863 -598.1207 0 1156000 -598.1207 -598.1207 -0.027781781 0.059205902 0.023330142 -0.16588139 -598.1207 0 1156100 -598.1207 -598.1207 -0.00014519957 0.0020456118 -0.0019630602 -0.00051815033 -598.1207 0 1156200 -598.1207 -598.1207 -3.9058809e-05 -4.8593848e-06 -5.0717693e-05 -6.1599348e-05 -598.1207 0 1156254 -598.1207 -598.1207 -9.8222518e-09 4.8529068e-07 -2.0833213e-07 -3.0642531e-07 -598.1207 0 Loop time of 2.33258 on 1 procs for 1060 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.069341041 -598.12069946 -598.12069946 Force two-norm initial, final = 6.25449 1.52629e-09 Force max component initial, final = 6.06316 8.22528e-10 Final line search alpha, max atom move = 1 8.22528e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 73.98 Neigh | 0.33819 | 0.33819 | 0.33819 | 0.0 | 14.50 Comm | 0.080572 | 0.080572 | 0.080572 | 0.0 | 3.45 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.05 Other | | 0.1866 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 Neighbor list builds = 265 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156254 -598.50693 -598.50693 -1166.9349 -275.42033 127.27831 -3352.6627 -598.50693 0 1156300 -598.55 -598.55 86.522302 323.85278 -135.10502 70.819151 -598.55 0 1156400 -598.55232 -598.55232 -21.997598 -107.03752 53.906295 -12.861573 -598.55232 0 1156500 -598.55246 -598.55246 2.369149 1.9600285 3.3424734 1.8049452 -598.55246 0 1156600 -598.55247 -598.55247 -1.4702552 -0.85078284 -1.2738878 -2.2860951 -598.55247 0 1156700 -598.55247 -598.55247 0.07945923 0.088905132 0.062931941 0.086540617 -598.55247 0 1156800 -598.55247 -598.55247 -0.23404174 -0.0080703659 -0.20323719 -0.49081768 -598.55247 0 1156900 -598.55247 -598.55247 -0.0015907882 0.0012328851 -0.0025507551 -0.0034544947 -598.55247 0 1157000 -598.55247 -598.55247 2.0399946e-05 -0.00039469812 0.00032611911 0.00012977885 -598.55247 0 1157052 -598.55247 -598.55247 -6.180007e-10 -1.4919861e-08 2.0757263e-08 -7.6914039e-09 -598.55247 0 Loop time of 2.33808 on 1 procs for 798 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.506934718 -598.552469178 -598.552469178 Force two-norm initial, final = 5.88575 5.29161e-11 Force max component initial, final = 5.68317 3.51678e-11 Final line search alpha, max atom move = 1 3.51678e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 65.37 Neigh | 0.57176 | 0.57176 | 0.57176 | 0.0 | 24.45 Comm | 0.07598 | 0.07598 | 0.07598 | 0.0 | 3.25 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.07 Other | | 0.1603 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 217 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157052 -598.88061 -598.88061 -973.31292 -428.49083 261.5545 -2753.0024 -598.88061 0 1157100 -598.90996 -598.90996 -369.5231 -482.657 -68.523573 -557.38872 -598.90996 0 1157200 -598.91125 -598.91125 -16.971832 -60.035932 12.177159 -3.0567225 -598.91125 0 1157300 -598.91138 -598.91138 0.90958813 7.8654193 -4.2856223 -0.85103267 -598.91138 0 1157400 -598.91138 -598.91138 -0.21411381 -0.23733678 -1.0284009 0.62339626 -598.91138 0 1157500 -598.91138 -598.91138 -0.054672703 -0.16017646 0.26288373 -0.26672538 -598.91138 0 1157600 -598.91138 -598.91138 -0.22407909 -0.24483577 -0.16120454 -0.26619696 -598.91138 0 1157700 -598.91138 -598.91138 0.0017594597 0.041338344 -0.05139055 0.015330585 -598.91138 0 1157800 -598.91138 -598.91138 -0.002181861 0.0022525007 -0.020667904 0.01186982 -598.91138 0 1157900 -598.91138 -598.91138 -0.00014007411 -0.00070089577 0.0004303107 -0.00014963725 -598.91138 0 1158000 -598.91138 -598.91138 -1.4601139e-05 -2.9104314e-06 -2.3760893e-05 -1.7132092e-05 -598.91138 0 1158082 -598.91138 -598.91138 -1.7882664e-07 -9.2989357e-08 -3.7275183e-07 -7.0738737e-08 -598.91138 0 Loop time of 1.99864 on 1 procs for 1030 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.880605578 -598.911383761 -598.911383761 Force two-norm initial, final = 4.89232 6.89565e-10 Force max component initial, final = 4.66423 6.31236e-10 Final line search alpha, max atom move = 1 6.31236e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 71.26 Neigh | 0.31464 | 0.31464 | 0.31464 | 0.0 | 15.74 Comm | 0.079389 | 0.079389 | 0.079389 | 0.0 | 3.97 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.05 Other | | 0.179 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 270 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158082 -599.12972 -599.12972 -644.79277 -574.52558 423.84595 -1783.6987 -599.12972 0 1158100 -599.14076 -599.14076 -150.65746 -168.78783 -287.84231 4.6577624 -599.14076 0 1158200 -599.14246 -599.14246 12.734671 5.5208291 17.547862 15.135321 -599.14246 0 1158300 -599.14251 -599.14251 -2.9551877 -3.3794873 -1.1826121 -4.3034637 -599.14251 0 1158400 -599.14251 -599.14251 -0.038276403 0.15859046 -0.49367256 0.22025289 -599.14251 0 1158500 -599.14251 -599.14251 0.012755459 0.12545686 0.074385204 -0.16157569 -599.14251 0 1158600 -599.14251 -599.14251 0.12460479 0.14388131 0.31019254 -0.080259475 -599.14251 0 1158645 -599.14251 -599.14251 -0.017266675 -0.059610469 -0.0012165045 0.0090269483 -599.14251 0 Loop time of 1.35529 on 1 procs for 563 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.129723522 -599.142510613 -599.142510613 Force two-norm initial, final = 3.34882 0.00014315 Force max component initial, final = 3.02077 0.000100933 Final line search alpha, max atom move = 1 0.000100933 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94061 | 0.94061 | 0.94061 | 0.0 | 69.40 Neigh | 0.25459 | 0.25459 | 0.25459 | 0.0 | 18.79 Comm | 0.038853 | 0.038853 | 0.038853 | 0.0 | 2.87 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.05 Other | | 0.1204 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158645 -599.21344 -599.21344 -215.37056 -690.15267 599.40525 -555.36425 -599.21344 0 1158700 -599.21476 -599.21476 -5.3621585 -2.2854094 -30.856958 17.055892 -599.21476 0 1158800 -599.21481 -599.21481 -1.8226139 -1.1704766 -1.9494844 -2.3478808 -599.21481 0 1158900 -599.21481 -599.21481 1.5460191 1.0973958 2.1072596 1.4334019 -599.21481 0 1159000 -599.21481 -599.21481 0.063502965 0.11236809 -0.042483698 0.12062451 -599.21481 0 1159100 -599.21481 -599.21481 -0.10759281 -0.30194196 -0.86959486 0.84875838 -599.21481 0 1159200 -599.21481 -599.21481 0.013725053 0.035723 -0.0054007014 0.01085286 -599.21481 0 1159300 -599.21481 -599.21481 -0.02325662 -0.013925112 -0.043170978 -0.012673769 -599.21481 0 1159400 -599.21481 -599.21481 -0.00099360871 -0.0011281068 -0.00073710753 -0.0011156118 -599.21481 0 1159470 -599.21481 -599.21481 1.534617e-08 -5.9963467e-08 -6.3398532e-08 1.6940051e-07 -599.21481 0 Loop time of 1.66691 on 1 procs for 825 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.213443369 -599.214812964 -599.214812964 Force two-norm initial, final = 1.82799 8.06445e-10 Force max component initial, final = 1.1685 2.86817e-10 Final line search alpha, max atom move = 1 2.86817e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 81.77 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 7.24 Comm | 0.057514 | 0.057514 | 0.057514 | 0.0 | 3.45 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.1245 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159470 -599.13709 -599.13709 208.02034 -731.48083 722.30631 633.23556 -599.13709 0 1159500 -599.13874 -599.13874 -114.88055 -105.57447 -120.38465 -118.68251 -599.13874 0 1159600 -599.13887 -599.13887 3.086816 0.30529826 3.7070922 5.2480575 -599.13887 0 1159700 -599.13888 -599.13888 -0.19325608 -0.098931067 -0.25235199 -0.22848519 -599.13888 0 1159800 -599.13888 -599.13888 0.07232472 -0.048035513 0.15767219 0.10733749 -599.13888 0 1159900 -599.13888 -599.13888 -0.0067162885 -0.0028932904 -0.015111267 -0.002144308 -599.13888 0 1160000 -599.13888 -599.13888 -0.00064902179 3.5621762e-05 -0.00032349128 -0.0016591959 -599.13888 0 1160100 -599.13888 -599.13888 4.0078282e-07 3.4479045e-05 1.7269765e-05 -5.0546461e-05 -599.13888 0 1160127 -599.13888 -599.13888 -2.6955125e-06 -1.1262831e-06 -3.4673126e-06 -3.4929417e-06 -599.13888 0 Loop time of 1.57981 on 1 procs for 657 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.137088469 -599.138877949 -599.138877949 Force two-norm initial, final = 2.06478 1.3937e-08 Force max component initial, final = 1.23837 5.91322e-09 Final line search alpha, max atom move = 1 5.91322e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 73.41 Neigh | 0.20623 | 0.20623 | 0.20623 | 0.0 | 13.05 Comm | 0.080126 | 0.080126 | 0.080126 | 0.0 | 5.07 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.04 Other | | 0.1329 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160127 -598.94896 -598.94896 544.87203 -693.43804 768.17149 1559.8827 -598.94896 0 1160200 -598.95759 -598.95759 31.41098 193.89846 50.714898 -150.38042 -598.95759 0 1160300 -598.95774 -598.95774 2.4103902 4.9294314 3.648606 -1.3468668 -598.95774 0 1160400 -598.95774 -598.95774 0.96348499 1.5727944 0.50444325 0.81321732 -598.95774 0 1160500 -598.95774 -598.95774 0.89900205 2.0698366 1.0004876 -0.37331806 -598.95774 0 1160600 -598.95774 -598.95774 -0.0065460962 -0.055211599 0.07216506 -0.03659175 -598.95774 0 1160700 -598.95774 -598.95774 -0.017496697 -0.01534833 -0.030335072 -0.0068066898 -598.95774 0 1160800 -598.95774 -598.95774 -0.0052762235 -0.0017102713 -0.0042646709 -0.0098537282 -598.95774 0 1160900 -598.95774 -598.95774 -0.00018181058 -0.00042566367 -0.0001294744 9.7063336e-06 -598.95774 0 1161000 -598.95774 -598.95774 -7.2599623e-07 -7.8291454e-07 -8.9456446e-07 -5.005097e-07 -598.95774 0 1161029 -598.95774 -598.95774 1.5032395e-08 -4.4981459e-09 -9.1303303e-08 1.4089863e-07 -598.95774 0 Loop time of 1.86983 on 1 procs for 902 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.948960815 -598.957744138 -598.957744138 Force two-norm initial, final = 3.24516 3.42869e-10 Force max component initial, final = 2.64102 2.3854e-10 Final line search alpha, max atom move = 1 2.3854e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 72.80 Neigh | 0.25741 | 0.25741 | 0.25741 | 0.0 | 13.77 Comm | 0.057735 | 0.057735 | 0.057735 | 0.0 | 3.09 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1922 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 Neighbor list builds = 149 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161029 -598.70983 -598.70983 732.22565 -613.60456 737.82221 2072.4593 -598.70983 0 1161100 -598.72379 -598.72379 70.553433 186.57136 -40.507327 65.596266 -598.72379 0 1161200 -598.72435 -598.72435 -2.4020161 -6.9133831 1.5156363 -1.8083014 -598.72435 0 1161300 -598.72435 -598.72435 -0.72230682 -0.14561762 -2.8536639 0.83236104 -598.72435 0 1161400 -598.72435 -598.72435 -0.098322486 0.061584915 -0.17075452 -0.18579785 -598.72435 0 1161500 -598.72435 -598.72435 0.070477424 0.0027481921 0.1748486 0.033835479 -598.72435 0 1161600 -598.72435 -598.72435 0.060422521 0.11423631 0.026388101 0.040643147 -598.72435 0 1161700 -598.72435 -598.72435 0.0023082176 0.0060828236 -0.011154853 0.011996682 -598.72435 0 1161800 -598.72435 -598.72435 -8.2000001e-05 -3.8694089e-05 -0.00016855522 -3.8750694e-05 -598.72435 0 1161900 -598.72435 -598.72435 -4.3515861e-07 -8.9960912e-07 -3.4264619e-06 3.0205952e-06 -598.72435 0 1162000 -598.72435 -598.72435 2.4403873e-08 -2.3092822e-08 6.3283851e-08 3.302059e-08 -598.72435 0 1162040 -598.72435 -598.72435 2.7049183e-08 4.9078904e-08 6.3674534e-09 2.5701193e-08 -598.72435 0 Loop time of 2.06614 on 1 procs for 1011 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.709830363 -598.724352554 -598.724352554 Force two-norm initial, final = 3.973 9.7318e-11 Force max component initial, final = 3.50955 8.31485e-11 Final line search alpha, max atom move = 1 8.31485e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6185 | 1.6185 | 1.6185 | 0.0 | 78.33 Neigh | 0.18368 | 0.18368 | 0.18368 | 0.0 | 8.89 Comm | 0.068355 | 0.068355 | 0.068355 | 0.0 | 3.31 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.05 Other | | 0.1943 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 161 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162040 -598.46592 -598.46592 768.88351 -524.71164 666.14287 2165.2193 -598.46592 0 1162100 -598.48113 -598.48113 97.519953 147.38072 2.4538442 142.72529 -598.48113 0 1162200 -598.48167 -598.48167 3.9225604 6.807691 -3.9429336 8.9029237 -598.48167 0 1162300 -598.48167 -598.48167 1.380453 0.25996778 3.3375378 0.54385349 -598.48167 0 1162400 -598.48168 -598.48168 -0.13764899 -0.12198676 -0.30731648 0.016356274 -598.48168 0 1162500 -598.48168 -598.48168 -0.51285228 0.25312551 0.80789227 -2.5995746 -598.48168 0 1162600 -598.48168 -598.48168 -0.62880395 -0.31825262 -1.1010374 -0.46712184 -598.48168 0 1162700 -598.48168 -598.48168 -0.095239072 -0.20054019 0.033985458 -0.11916249 -598.48168 0 1162800 -598.48168 -598.48168 -0.0010122892 -0.014014802 -0.0035472342 0.014525169 -598.48168 0 1162802 -598.48168 -598.48168 0.098823035 0.15126479 0.042104032 0.10310028 -598.48168 0 Loop time of 1.50673 on 1 procs for 762 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.465918658 -598.481675832 -598.481675832 Force two-norm initial, final = 4.05182 0.000320128 Force max component initial, final = 3.66761 0.000256332 Final line search alpha, max atom move = 1 0.000256332 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1164 | 1.1164 | 1.1164 | 0.0 | 74.09 Neigh | 0.18421 | 0.18421 | 0.18421 | 0.0 | 12.23 Comm | 0.052999 | 0.052999 | 0.052999 | 0.0 | 3.52 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.1521 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162802 -598.24482 -598.24482 707.60206 -434.79887 559.37051 1998.2345 -598.24482 0 1162900 -598.258 -598.258 -19.888305 -119.32792 150.17569 -90.512683 -598.258 0 1163000 -598.25816 -598.25816 1.6713936 2.8753778 0.77139424 1.3674088 -598.25816 0 1163100 -598.25816 -598.25816 -1.2805277 -1.8882835 -1.3030967 -0.65020276 -598.25816 0 1163200 -598.25816 -598.25816 0.56501236 0.40222751 0.98338732 0.30942226 -598.25816 0 1163300 -598.25816 -598.25816 0.0025236122 -0.015197568 0.029592658 -0.0068242536 -598.25816 0 1163390 -598.25816 -598.25816 0.00013720024 0.00033287434 -0.00051119265 0.00058991903 -598.25816 0 Loop time of 1.26134 on 1 procs for 588 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.24482332 -598.258164982 -598.258164982 Force two-norm initial, final = 3.69706 4.1776e-06 Force max component initial, final = 3.38573 9.99495e-07 Final line search alpha, max atom move = 1 9.99495e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87174 | 0.87174 | 0.87174 | 0.0 | 69.11 Neigh | 0.23063 | 0.23063 | 0.23063 | 0.0 | 18.28 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 3.47 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.1144 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163390 -598.06074 -598.06074 592.87336 -344.62344 439.76194 1683.4816 -598.06074 0 1163400 -598.06791 -598.06791 -1036.725 -1002.3963 -987.19276 -1120.5861 -598.06791 0 1163500 -598.0702 -598.0702 -0.74674169 6.795485 -4.8592117 -4.1764984 -598.0702 0 1163600 -598.07022 -598.07022 -1.3977505 -1.738309 -2.3961904 -0.058752092 -598.07022 0 1163700 -598.07022 -598.07022 -0.018861095 0.25510253 -0.12786651 -0.18381931 -598.07022 0 1163800 -598.07022 -598.07022 -0.33884108 -0.54179334 -1.9165239 1.441794 -598.07022 0 1163900 -598.07022 -598.07022 0.2464001 0.40201882 0.13820241 0.19897906 -598.07022 0 1164000 -598.07022 -598.07022 -0.016625936 -0.20178171 0.29054168 -0.13863778 -598.07022 0 1164100 -598.07022 -598.07022 0.045825343 0.044280711 -0.036304196 0.12949951 -598.07022 0 1164199 -598.07022 -598.07022 -0.00029372434 0.0030044747 -0.00021771389 -0.0036679339 -598.07022 0 Loop time of 1.59899 on 1 procs for 809 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.060739315 -598.070218325 -598.070218325 Force two-norm initial, final = 3.09378 1.64475e-05 Force max component initial, final = 2.85319 6.2163e-06 Final line search alpha, max atom move = 1 6.2163e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.186 | 1.186 | 1.186 | 0.0 | 74.17 Neigh | 0.19635 | 0.19635 | 0.19635 | 0.0 | 12.28 Comm | 0.056815 | 0.056815 | 0.056815 | 0.0 | 3.55 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.06 Other | | 0.1588 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164199 -597.92177 -597.92177 461.58222 -231.69558 328.47441 1287.9678 -597.92177 0 1164200 -597.92206 -597.92206 -285.47741 -414.86193 -253.2738 -188.2965 -597.92206 0 1164300 -597.92725 -597.92725 -3.498153 5.5345354 -6.4803439 -9.5486506 -597.92725 0 1164400 -597.92731 -597.92731 -3.3669849 -9.8310297 0.29535655 -0.56528169 -597.92731 0 1164500 -597.92731 -597.92731 -1.9082126 -2.4877051 -0.47700024 -2.7599325 -597.92731 0 1164600 -597.92731 -597.92731 -0.059744576 -0.066932125 -0.054671183 -0.05763042 -597.92731 0 1164700 -597.92731 -597.92731 8.339902e-06 -0.01112776 0.0005535287 0.010599251 -597.92731 0 1164800 -597.92731 -597.92731 -0.0040267882 -0.0047633577 -0.0039311499 -0.003385857 -597.92731 0 1164900 -597.92731 -597.92731 -0.0026552415 -0.0040929617 -0.00056829813 -0.0033044647 -597.92731 0 1165000 -597.92731 -597.92731 -1.2339859e-06 -1.041025e-06 -1.3428814e-06 -1.3180513e-06 -597.92731 0 1165090 -597.92731 -597.92731 1.7160033e-08 -2.4350045e-09 7.5276565e-08 -2.1361463e-08 -597.92731 0 Loop time of 1.64186 on 1 procs for 891 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.921772346 -597.927314779 -597.927314779 Force two-norm initial, final = 2.35328 1.49156e-10 Force max component initial, final = 2.18338 1.2763e-10 Final line search alpha, max atom move = 1 1.2763e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 78.16 Neigh | 0.14861 | 0.14861 | 0.14861 | 0.0 | 9.05 Comm | 0.06885 | 0.06885 | 0.06885 | 0.0 | 4.19 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.14 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 141 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165090 -597.8312 -597.8312 285.22406 -177.5236 200.29893 832.89685 -597.8312 0 1165100 -597.83297 -597.83297 -533.80615 -482.22765 -490.40271 -628.78809 -597.83297 0 1165200 -597.83355 -597.83355 -1.9456676 -8.2701837 -7.3897545 9.8229353 -597.83355 0 1165300 -597.83356 -597.83356 1.2624423 2.4062996 0.86585316 0.51517413 -597.83356 0 1165400 -597.83356 -597.83356 -0.028163553 -0.020588749 -0.012015616 -0.051886294 -597.83356 0 1165500 -597.83356 -597.83356 -0.08579468 -0.11535674 -0.046142066 -0.095885236 -597.83356 0 1165600 -597.83356 -597.83356 -0.00034251787 6.2444712e-05 -0.0011335796 4.3581317e-05 -597.83356 0 1165700 -597.83356 -597.83356 -1.9272217e-07 -5.3425671e-07 -4.1705655e-07 3.7314675e-07 -597.83356 0 1165778 -597.83356 -597.83356 -1.1213246e-07 5.5121546e-08 -3.5896164e-07 -3.255729e-08 -597.83356 0 Loop time of 1.32375 on 1 procs for 688 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.831196326 -597.833562889 -597.833562889 Force two-norm initial, final = 1.52618 6.24175e-10 Force max component initial, final = 1.4122 6.08691e-10 Final line search alpha, max atom move = 1 6.08691e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 75.82 Neigh | 0.12433 | 0.12433 | 0.12433 | 0.0 | 9.39 Comm | 0.044883 | 0.044883 | 0.044883 | 0.0 | 3.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.1499 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165778 -597.79072 -597.79072 135.57375 -66.562588 91.295348 381.9885 -597.79072 0 1165800 -597.79115 -597.79115 13.850875 3.8772291 19.756168 17.919229 -597.79115 0 1165900 -597.79122 -597.79122 -1.4767065 0.13652189 -2.8842423 -1.682399 -597.79122 0 1166000 -597.79122 -597.79122 1.2804856 -0.74356248 1.1526685 3.4323509 -597.79122 0 1166100 -597.79122 -597.79122 0.16416593 0.19798141 0.23338568 0.061130693 -597.79122 0 1166179 -597.79122 -597.79122 0.0010118578 -0.016992074 0.025977574 -0.005949927 -597.79122 0 Loop time of 0.855017 on 1 procs for 401 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.790718586 -597.791217922 -597.791217922 Force two-norm initial, final = 0.694872 5.46277e-05 Force max component initial, final = 0.647747 4.4053e-05 Final line search alpha, max atom move = 1 4.4053e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67377 | 0.67377 | 0.67377 | 0.0 | 78.80 Neigh | 0.081356 | 0.081356 | 0.081356 | 0.0 | 9.52 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 3.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.07287 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166179 -597.80041 -597.80041 -26.93178 14.312593 -17.706446 -77.401487 -597.80041 0 1166200 -597.80043 -597.80043 -8.1905347 2.3639947 -26.158207 -0.77739172 -597.80043 0 1166300 -597.80043 -597.80043 1.161694 -0.0099938783 1.1676192 2.3274567 -597.80043 0 1166400 -597.80043 -597.80043 0.020619723 0.08254387 0.37048336 -0.39116806 -597.80043 0 1166500 -597.80043 -597.80043 0.029153453 0.077467715 -0.14532534 0.15531798 -597.80043 0 1166553 -597.80043 -597.80043 -0.005126726 -0.11055786 0.058457847 0.036719839 -597.80043 0 Loop time of 0.586347 on 1 procs for 374 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.800412112 -597.800432364 -597.800432364 Force two-norm initial, final = 0.140574 0.000221837 Force max component initial, final = 0.131259 0.000187484 Final line search alpha, max atom move = 1 0.000187484 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48057 | 0.48057 | 0.48057 | 0.0 | 81.96 Neigh | 0.023941 | 0.023941 | 0.023941 | 0.0 | 4.08 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.64 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.07 Other | | 0.05999 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166553 -597.86056 -597.86056 -182.60564 100.05055 -118.50616 -529.36131 -597.86056 0 1166600 -597.86147 -597.86147 -12.684701 -38.755039 9.350177 -8.649241 -597.86147 0 1166700 -597.86153 -597.86153 -22.271654 -26.07731 -26.950684 -13.786967 -597.86153 0 1166800 -597.86153 -597.86153 0.17676739 -0.6028958 1.0153917 0.11780622 -597.86153 0 1166900 -597.86153 -597.86153 0.14545857 -0.12229592 0.14773159 0.41094003 -597.86153 0 1167000 -597.86153 -597.86153 -0.025674024 -0.014509845 -0.087586776 0.02507455 -597.86153 0 1167100 -597.86153 -597.86153 -0.0043266938 -0.0054986075 0.0010644599 -0.0085459337 -597.86153 0 1167200 -597.86153 -597.86153 0.0004667048 -0.00029397315 0.0004888182 0.0012052694 -597.86153 0 1167300 -597.86153 -597.86153 1.1965198e-07 -0.00075662381 -0.00057456113 0.0013315439 -597.86153 0 1167400 -597.86153 -597.86153 4.5148238e-09 2.161795e-08 1.5204113e-08 -2.3277591e-08 -597.86153 0 1167468 -597.86153 -597.86153 1.8092e-09 1.2220266e-08 -1.0048079e-08 3.255413e-09 -597.86153 0 Loop time of 2.15005 on 1 procs for 915 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.860563968 -597.861529626 -597.861529626 Force two-norm initial, final = 0.961331 2.80944e-11 Force max component initial, final = 0.897691 2.07212e-11 Final line search alpha, max atom move = 1 2.07212e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7259 | 1.7259 | 1.7259 | 0.0 | 80.27 Neigh | 0.1385 | 0.1385 | 0.1385 | 0.0 | 6.44 Comm | 0.080842 | 0.080842 | 0.080842 | 0.0 | 3.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.05 Other | | 0.2036 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167468 -597.97049 -597.97049 -327.68005 189.09283 -230.91293 -941.22005 -597.97049 0 1167500 -597.97345 -597.97345 -77.844754 -92.045456 -164.17565 22.686846 -597.97345 0 1167600 -597.97367 -597.97367 -21.499346 -30.992499 -12.236316 -21.269224 -597.97367 0 1167700 -597.97368 -597.97368 -1.2523312 -3.2662868 -0.096276804 -0.3944299 -597.97368 0 1167800 -597.97368 -597.97368 -0.69383111 -0.82094652 -0.31931809 -0.94122871 -597.97368 0 1167900 -597.97368 -597.97368 0.035860389 0.10842677 -0.014952632 0.014107032 -597.97368 0 1168000 -597.97368 -597.97368 -0.011212072 0.0031393835 -0.046119227 0.0093436266 -597.97368 0 1168052 -597.97368 -597.97368 0.003795594 0.006103745 0.022945187 -0.017662149 -597.97368 0 Loop time of 1.68442 on 1 procs for 584 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.970490342 -597.973681269 -597.973681269 Force two-norm initial, final = 1.72181 7.89113e-05 Force max component initial, final = 1.596 3.89027e-05 Final line search alpha, max atom move = 1 3.89027e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 68.42 Neigh | 0.23182 | 0.23182 | 0.23182 | 0.0 | 13.76 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 7.23 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.1774 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168052 -598.12739 -598.12739 -464.9745 257.99968 -329.90263 -1323.0205 -598.12739 0 1168100 -598.13352 -598.13352 -7.3615621 7.4894771 -18.67742 -10.896744 -598.13352 0 1168200 -598.13382 -598.13382 1.490139 4.0777262 2.4218643 -2.0291735 -598.13382 0 1168300 -598.13383 -598.13383 -1.1650994 -3.3216843 -2.4084072 2.2347934 -598.13383 0 1168400 -598.13383 -598.13383 0.36760642 0.56389456 0.25720332 0.28172139 -598.13383 0 1168500 -598.13383 -598.13383 -0.0094091879 -0.019346346 -0.031608862 0.022727644 -598.13383 0 1168600 -598.13383 -598.13383 -9.4991018e-05 -0.00077833799 -2.9622149e-05 0.00052298708 -598.13383 0 1168700 -598.13383 -598.13383 6.9259243e-07 3.0919835e-06 -5.9516198e-06 4.9374136e-06 -598.13383 0 1168772 -598.13383 -598.13383 -1.1311337e-07 -3.5272233e-06 2.9429525e-06 2.4493069e-07 -598.13383 0 Loop time of 1.59056 on 1 procs for 720 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.127385754 -598.133828955 -598.133828955 Force two-norm initial, final = 2.42022 8.27208e-09 Force max component initial, final = 2.24309 5.97867e-09 Final line search alpha, max atom move = 1 5.97867e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 73.02 Neigh | 0.19728 | 0.19728 | 0.19728 | 0.0 | 12.40 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 3.51 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.1749 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168772 -598.32597 -598.32597 -578.07562 338.89133 -430.40505 -1642.7131 -598.32597 0 1168800 -598.33524 -598.33524 -19.119773 19.242877 -51.838444 -24.763752 -598.33524 0 1168900 -598.33609 -598.33609 2.4452901 -45.735212 36.419231 16.651852 -598.33609 0 1169000 -598.33614 -598.33614 0.077643194 0.99655514 0.79962273 -1.5632483 -598.33614 0 1169100 -598.33615 -598.33615 -2.4375684 -2.5578936 0.85871139 -5.6135229 -598.33615 0 1169200 -598.33615 -598.33615 -0.69604301 -0.76370287 -0.74911354 -0.57531261 -598.33615 0 1169300 -598.33615 -598.33615 -0.10703382 -0.0071818551 -0.14969224 -0.16422737 -598.33615 0 1169400 -598.33615 -598.33615 -0.00080505217 -0.0036075848 1.1660583e-05 0.0011807677 -598.33615 0 1169500 -598.33615 -598.33615 -5.8240459e-06 -1.4646631e-05 1.2901185e-05 -1.5726691e-05 -598.33615 0 1169589 -598.33615 -598.33615 -4.05465e-08 -2.856157e-07 1.6509094e-08 1.474671e-07 -598.33615 0 Loop time of 1.85572 on 1 procs for 817 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.325968242 -598.336145935 -598.336145935 Force two-norm initial, final = 3.01963 5.56595e-10 Force max component initial, final = 2.78455 4.83988e-10 Final line search alpha, max atom move = 1 4.83988e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 73.87 Neigh | 0.22247 | 0.22247 | 0.22247 | 0.0 | 11.99 Comm | 0.061953 | 0.061953 | 0.061953 | 0.0 | 3.34 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.1993 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169589 -598.55645 -598.55645 -659.72734 413.61859 -528.29871 -1864.5019 -598.55645 0 1169600 -598.56708 -598.56708 509.30724 600.99004 1145.2074 -218.27573 -598.56708 0 1169700 -598.56977 -598.56977 51.053282 61.295724 25.541484 66.322638 -598.56977 0 1169800 -598.56985 -598.56985 1.8418716 1.6164682 2.3351562 1.5739903 -598.56985 0 1169900 -598.56985 -598.56985 -0.44994108 -1.9957158 1.2662029 -0.62031043 -598.56985 0 1170000 -598.56985 -598.56985 0.16942127 0.42840594 -0.27336913 0.35322701 -598.56985 0 1170100 -598.56985 -598.56985 -0.002280252 -0.0033019271 -0.0052537364 0.0017149076 -598.56985 0 1170200 -598.56985 -598.56985 0.00033912755 0.00060743611 -0.00013317446 0.000543121 -598.56985 0 1170300 -598.56985 -598.56985 -2.1018198e-05 -2.0299069e-05 -2.0067879e-05 -2.2687645e-05 -598.56985 0 1170400 -598.56985 -598.56985 -5.8275422e-09 -3.5563018e-09 -3.3710093e-09 -1.0555315e-08 -598.56985 0 1170451 -598.56985 -598.56985 -6.3075818e-09 -2.3294884e-08 2.4515586e-08 -2.0143448e-08 -598.56985 0 Loop time of 1.84681 on 1 procs for 862 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.556448153 -598.569853217 -598.569853217 Force two-norm initial, final = 3.4544 7.04598e-11 Force max component initial, final = 3.15972 4.15368e-11 Final line search alpha, max atom move = 1 4.15368e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 74.98 Neigh | 0.19322 | 0.19322 | 0.19322 | 0.0 | 10.46 Comm | 0.069999 | 0.069999 | 0.069999 | 0.0 | 3.79 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.1976 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 182 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170451 -598.80007 -598.80007 -679.01091 503.39855 -613.49893 -1926.9324 -598.80007 0 1170500 -598.81374 -598.81374 -152.2266 -192.21361 -269.92773 5.4615508 -598.81374 0 1170600 -598.81459 -598.81459 2.2540423 3.2797345 0.94123173 2.5411607 -598.81459 0 1170700 -598.8146 -598.8146 1.63339 1.0497891 0.33415642 3.5162245 -598.8146 0 1170800 -598.8146 -598.8146 -4.1579132 -6.0699645 -1.5877507 -4.8160244 -598.8146 0 1170900 -598.8146 -598.8146 0.16020374 0.11181459 0.30390965 0.064886991 -598.8146 0 1171000 -598.8146 -598.8146 -0.13757694 -0.27489661 -0.066526884 -0.071307327 -598.8146 0 1171100 -598.8146 -598.8146 0.011322224 0.020194297 -0.00064463982 0.014417014 -598.8146 0 1171200 -598.8146 -598.8146 -0.00038523116 -0.0036961806 0.0041156684 -0.0015751813 -598.8146 0 1171300 -598.8146 -598.8146 -8.1923913e-05 -0.00010122439 6.8720323e-05 -0.00021326767 -598.8146 0 1171400 -598.8146 -598.8146 -4.2280421e-06 -5.7283054e-05 3.0052177e-05 1.4546751e-05 -598.8146 0 1171500 -598.8146 -598.8146 -1.4613543e-06 -1.009585e-05 6.5426408e-06 -8.3085379e-07 -598.8146 0 1171520 -598.8146 -598.8146 -6.9761854e-08 1.7107726e-07 -2.4964457e-07 -1.3071825e-07 -598.8146 0 Loop time of 1.89518 on 1 procs for 1069 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.800072234 -598.814602612 -598.814602612 Force two-norm initial, final = 3.63008 2.8298e-09 Force max component initial, final = 3.2646 6.1963e-10 Final line search alpha, max atom move = 1 6.1963e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 74.46 Neigh | 0.23714 | 0.23714 | 0.23714 | 0.0 | 12.51 Comm | 0.066952 | 0.066952 | 0.066952 | 0.0 | 3.53 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.06 Other | | 0.1786 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 174 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171520 -599.0247 -599.0247 -623.53087 579.30977 -679.07558 -1770.8268 -599.0247 0 1171600 -599.03668 -599.03668 -0.020465234 8.3830773 10.530014 -18.974487 -599.03668 0 1171700 -599.03688 -599.03688 11.366891 -6.5594389 25.488255 15.171857 -599.03688 0 1171800 -599.03688 -599.03688 -0.56398485 -0.82145277 -0.16238798 -0.7081138 -599.03688 0 1171900 -599.03688 -599.03688 0.25774537 0.24214914 0.30726129 0.22382569 -599.03688 0 1172000 -599.03688 -599.03688 -0.54579017 -0.80209156 -0.40848882 -0.42679015 -599.03688 0 1172100 -599.03688 -599.03688 -0.029657589 0.08639873 -0.0021387948 -0.1732327 -599.03688 0 1172200 -599.03688 -599.03688 -0.056319247 0.12508203 0.011826201 -0.30586597 -599.03688 0 1172300 -599.03688 -599.03688 -0.0059077035 -0.048409335 0.0019933629 0.028692861 -599.03688 0 1172309 -599.03688 -599.03688 0.034897639 0.010202873 0.036059718 0.058430327 -599.03688 0 Loop time of 1.28398 on 1 procs for 789 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.024696331 -599.036878381 -599.036878381 Force two-norm initial, final = 3.44606 0.000139169 Force max component initial, final = 2.99929 9.89713e-05 Final line search alpha, max atom move = 1 9.89713e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95925 | 0.95925 | 0.95925 | 0.0 | 74.71 Neigh | 0.16156 | 0.16156 | 0.16156 | 0.0 | 12.58 Comm | 0.048917 | 0.048917 | 0.048917 | 0.0 | 3.81 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1133 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172309 -599.18336 -599.18336 -419.54257 656.31968 -703.10238 -1211.845 -599.18336 0 1172400 -599.18925 -599.18925 -8.924304 64.106859 -19.118959 -71.760813 -599.18925 0 1172500 -599.18933 -599.18933 -17.063574 -22.701128 -22.882986 -5.6066065 -599.18933 0 1172600 -599.18933 -599.18933 2.253194 1.9986083 0.6864005 4.0745733 -599.18933 0 1172700 -599.18933 -599.18933 0.13649836 0.16983219 -0.9229918 1.1626547 -599.18933 0 1172800 -599.18933 -599.18933 -0.030443776 0.09223371 -0.070024751 -0.11354029 -599.18933 0 1172861 -599.18933 -599.18933 -0.016877935 0.076232364 -0.066692565 -0.060173604 -599.18933 0 Loop time of 1.05404 on 1 procs for 552 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.183361759 -599.189329363 -599.189329363 Force two-norm initial, final = 2.67479 0.000229658 Force max component initial, final = 2.05202 0.000129035 Final line search alpha, max atom move = 1 0.000129035 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74178 | 0.74178 | 0.74178 | 0.0 | 70.37 Neigh | 0.19621 | 0.19621 | 0.19621 | 0.0 | 18.62 Comm | 0.037252 | 0.037252 | 0.037252 | 0.0 | 3.53 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.07809 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 165 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172861 -599.21894 -599.21894 -65.74923 707.54933 -668.56383 -236.23319 -599.21894 0 1172900 -599.2194 -599.2194 -9.4018448 -17.040733 34.513948 -45.678749 -599.2194 0 1173000 -599.21942 -599.21942 -0.31150475 -0.72555913 -0.56286483 0.35390971 -599.21942 0 1173100 -599.21942 -599.21942 -0.025717998 -0.0053649603 -0.359392 0.28760297 -599.21942 0 1173200 -599.21942 -599.21942 -0.024233822 -0.026284168 0.094414903 -0.1408322 -599.21942 0 1173300 -599.21942 -599.21942 -0.054023997 -0.067429877 -0.07022842 -0.024413694 -599.21942 0 1173370 -599.21942 -599.21942 0.050185012 0.081644544 0.070662989 -0.0017524955 -599.21942 0 Loop time of 0.818125 on 1 procs for 509 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.218937773 -599.219419961 -599.219419961 Force two-norm initial, final = 1.69997 0.000187535 Force max component initial, final = 1.1979 0.000138195 Final line search alpha, max atom move = 1 0.000138195 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62444 | 0.62444 | 0.62444 | 0.0 | 76.33 Neigh | 0.085802 | 0.085802 | 0.085802 | 0.0 | 10.49 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 3.85 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.07 Other | | 0.0757 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173370 -599.08798 -599.08798 387.81795 696.34888 -571.68791 1038.7929 -599.08798 0 1173400 -599.09165 -599.09165 57.484483 88.304247 28.187322 55.961881 -599.09165 0 1173500 -599.092 -599.092 20.527236 25.684948 14.963418 20.933341 -599.092 0 1173600 -599.09202 -599.09202 -0.11712622 -0.4310152 0.45865705 -0.37902051 -599.09202 0 1173700 -599.09202 -599.09202 -0.89177542 -0.75734882 -0.058895071 -1.8590824 -599.09202 0 1173797 -599.09202 -599.09202 0.0022786838 -0.025828701 -0.0046523014 0.037317054 -599.09202 0 Loop time of 0.68692 on 1 procs for 427 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.087979861 -599.092019419 -599.092019419 Force two-norm initial, final = 2.37399 0.000112441 Force max component initial, final = 1.75866 6.3175e-05 Final line search alpha, max atom move = 1 6.3175e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51095 | 0.51095 | 0.51095 | 0.0 | 74.38 Neigh | 0.087187 | 0.087187 | 0.087187 | 0.0 | 12.69 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 3.92 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.06133 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173797 -598.79106 -598.79106 876.06977 612.40087 -423.45051 2439.2589 -598.79106 0 1173800 -598.79304 -598.79304 809.01264 285.99733 464.81948 1676.2211 -598.79304 0 1173900 -598.81125 -598.81125 -80.306277 -83.583998 -132.88378 -24.451055 -598.81125 0 1174000 -598.81139 -598.81139 -1.9661723 -0.11750153 -5.3463143 -0.4347012 -598.81139 0 1174100 -598.8114 -598.8114 -0.095118462 0.23800477 -0.56310039 0.039740228 -598.8114 0 1174200 -598.8114 -598.8114 0.0072838129 -0.3347012 0.55536107 -0.19880843 -598.8114 0 1174259 -598.8114 -598.8114 -0.084154836 -0.25474034 0.079762666 -0.077486835 -598.8114 0 Loop time of 1.11039 on 1 procs for 462 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.791062331 -598.811398483 -598.811398483 Force two-norm initial, final = 4.45322 0.000492544 Force max component initial, final = 4.13019 0.000431455 Final line search alpha, max atom move = 1 0.000431455 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68358 | 0.68358 | 0.68358 | 0.0 | 61.56 Neigh | 0.31258 | 0.31258 | 0.31258 | 0.0 | 28.15 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 3.32 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.07667 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52289 ave 52289 max 52289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52289 Ave neighs/atom = 450.767 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174259 -598.3785 -598.3785 1272.6433 475.98046 -262.30102 3604.2505 -598.3785 0 1174300 -598.41729 -598.41729 232.54076 236.08908 111.9388 349.5944 -598.41729 0 1174400 -598.42012 -598.42012 -20.164697 -5.6227413 -24.988433 -29.882917 -598.42012 0 1174500 -598.42017 -598.42017 -0.51232276 -0.68594472 -0.063734077 -0.78728948 -598.42017 0 1174600 -598.42017 -598.42017 -3.6870151 -5.8363089 -1.8245399 -3.4001965 -598.42017 0 1174700 -598.42017 -598.42017 0.11545087 0.32403764 0.44062378 -0.41830882 -598.42017 0 1174800 -598.42017 -598.42017 0.10751337 -0.32807526 0.1115996 0.53901578 -598.42017 0 1174900 -598.42017 -598.42017 0.28118398 0.83827465 0.44256468 -0.4372874 -598.42017 0 1175000 -598.42017 -598.42017 0.038059166 0.013087991 0.036749852 0.064339655 -598.42017 0 1175100 -598.42017 -598.42017 -0.00077115154 0.0014138203 -0.0023961367 -0.0013311382 -598.42017 0 1175156 -598.42017 -598.42017 6.5561332e-05 6.6165797e-05 0.0001419144 -1.1396197e-05 -598.42017 0 Loop time of 1.71488 on 1 procs for 897 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.378499218 -598.420172189 -598.420172189 Force two-norm initial, final = 6.37451 8.33829e-07 Force max component initial, final = 6.10467 2.40485e-07 Final line search alpha, max atom move = 1 2.40485e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 73.30 Neigh | 0.18391 | 0.18391 | 0.18391 | 0.0 | 10.72 Comm | 0.089077 | 0.089077 | 0.089077 | 0.0 | 5.19 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.06 Other | | 0.1837 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175156 -597.91845 -597.91845 1472.0472 274.39068 -137.91931 4279.6703 -597.91845 0 1175200 -597.97246 -597.97246 -43.393872 -95.485875 -20.719282 -13.976458 -597.97246 0 1175300 -597.97466 -597.97466 -16.336859 42.758072 -57.431318 -34.337332 -597.97466 0 1175400 -597.97471 -597.97471 -13.425009 -15.979458 -6.8622327 -17.433337 -597.97471 0 1175500 -597.97472 -597.97472 2.1150816 -0.26659448 3.0179179 3.5939213 -597.97472 0 1175600 -597.97472 -597.97472 -0.35452328 0.26842411 -1.8393884 0.50739442 -597.97472 0 1175700 -597.97472 -597.97472 -0.18057087 -0.17307126 -0.23084253 -0.13779882 -597.97472 0 1175800 -597.97472 -597.97472 -0.060841887 -0.053445741 0.076428483 -0.2055084 -597.97472 0 1175900 -597.97472 -597.97472 -0.084580971 -0.1377515 -0.050514206 -0.065477208 -597.97472 0 1175976 -597.97472 -597.97472 0.0077250997 0.0054583861 0.010179767 0.0075371463 -597.97472 0 Loop time of 1.57438 on 1 procs for 820 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.918452483 -597.974715999 -597.974715999 Force two-norm initial, final = 7.50607 2.33974e-05 Force max component initial, final = 7.25197 1.72587e-05 Final line search alpha, max atom move = 1 1.72587e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 73.38 Neigh | 0.22134 | 0.22134 | 0.22134 | 0.0 | 14.06 Comm | 0.058527 | 0.058527 | 0.058527 | 0.0 | 3.72 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1381 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 189 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175976 -597.46197 -597.46197 1517.0835 95.22875 -49.611676 4505.6334 -597.46197 0 1176000 -597.51611 -597.51611 82.269897 195.29927 -75.699897 127.21032 -597.51611 0 1176100 -597.52223 -597.52223 11.573604 -11.203282 25.479684 20.444408 -597.52223 0 1176200 -597.52238 -597.52238 -3.1523454 -3.7785996 -4.09502 -1.5834168 -597.52238 0 1176300 -597.52239 -597.52239 9.641864 9.8785966 33.334355 -14.28736 -597.52239 0 1176400 -597.52239 -597.52239 0.010434741 -0.021862005 0.00083052794 0.0523357 -597.52239 0 1176500 -597.52239 -597.52239 0.0084107492 0.0081985238 0.014504494 0.0025292297 -597.52239 0 1176600 -597.52239 -597.52239 0.0011392128 0.00065276561 0.0015660574 0.0011988154 -597.52239 0 1176700 -597.52239 -597.52239 0.00025805059 0.00023648513 0.00023200899 0.00030565766 -597.52239 0 1176800 -597.52239 -597.52239 3.2766031e-07 3.3397382e-07 3.0172296e-07 3.4728414e-07 -597.52239 0 1176839 -597.52239 -597.52239 1.2409175e-08 1.4596613e-08 -5.7162547e-09 2.8347167e-08 -597.52239 0 Loop time of 1.71961 on 1 procs for 863 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.461967993 -597.522391861 -597.522391861 Force two-norm initial, final = 7.88202 5.98082e-11 Force max component initial, final = 7.63898 4.80572e-11 Final line search alpha, max atom move = 1 4.80572e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 73.39 Neigh | 0.23023 | 0.23023 | 0.23023 | 0.0 | 13.39 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 3.54 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1653 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176839 -597.03863 -597.03863 1443.7791 -36.742476 -12.348214 4380.428 -597.03863 0 1176900 -597.09366 -597.09366 -191.14193 -393.27372 -282.27658 102.12451 -597.09366 0 1177000 -597.09479 -597.09479 49.465104 -15.984594 90.325139 74.054766 -597.09479 0 1177100 -597.09485 -597.09485 0.46786548 1.9939429 -1.5610166 0.97067017 -597.09485 0 1177200 -597.09485 -597.09485 1.1090664 1.0495034 0.73948643 1.5382093 -597.09485 0 1177300 -597.09485 -597.09485 -0.0236107 0.027039154 -0.023818366 -0.074052888 -597.09485 0 1177400 -597.09485 -597.09485 -0.0027166213 -0.0081566105 -0.00082337572 0.00083012242 -597.09485 0 1177457 -597.09485 -597.09485 -2.1813749e-05 -1.9134893e-05 -3.0454701e-06 -4.3260884e-05 -597.09485 0 Loop time of 1.4102 on 1 procs for 618 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.038633344 -597.094851244 -597.094851244 Force two-norm initial, final = 7.65854 1.41329e-07 Force max component initial, final = 7.43099 7.33843e-08 Final line search alpha, max atom move = 1 7.33843e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98983 | 0.98983 | 0.98983 | 0.0 | 70.19 Neigh | 0.25388 | 0.25388 | 0.25388 | 0.0 | 18.00 Comm | 0.059695 | 0.059695 | 0.059695 | 0.0 | 4.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.1059 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 226 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177457 -596.66104 -596.66104 1319.3014 -119.82124 31.20039 4046.5251 -596.66104 0 1177500 -596.70561 -596.70561 -514.14559 -705.28977 -873.30667 36.159666 -596.70561 0 1177600 -596.70861 -596.70861 -70.137439 -47.089493 -32.941135 -130.38169 -596.70861 0 1177700 -596.70864 -596.70864 3.4864012 -15.473773 -5.4959199 31.428896 -596.70864 0 1177800 -596.70864 -596.70864 -0.47948553 -0.066957601 -0.65567259 -0.71582639 -596.70864 0 1177900 -596.70864 -596.70864 -0.24638442 -0.18826668 -0.24152398 -0.3093626 -596.70864 0 1178000 -596.70864 -596.70864 0.015760849 -0.14545082 -0.04682703 0.2395604 -596.70864 0 1178100 -596.70864 -596.70864 -0.19516478 -0.19328159 -0.13098586 -0.26122689 -596.70864 0 1178200 -596.70864 -596.70864 -0.010735461 -0.016489678 -0.006299335 -0.0094173695 -596.70864 0 1178300 -596.70864 -596.70864 0.0002804581 0.0014269147 -0.0012865136 0.00070097313 -596.70864 0 1178400 -596.70864 -596.70864 4.5648477e-08 -1.543317e-06 1.5201321e-06 1.6013027e-07 -596.70864 0 1178500 -596.70864 -596.70864 -3.584901e-09 6.7281451e-09 -2.2013854e-08 4.5310057e-09 -596.70864 0 1178570 -596.70864 -596.70864 -7.2610922e-09 -1.8642702e-08 -5.9769853e-09 2.8364104e-09 -596.70864 0 Loop time of 2.3364 on 1 procs for 1113 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.661043229 -596.708642886 -596.708642886 Force two-norm initial, final = 7.07505 4.04346e-11 Force max component initial, final = 6.8685 3.1664e-11 Final line search alpha, max atom move = 1 3.1664e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8213 | 1.8213 | 1.8213 | 0.0 | 77.95 Neigh | 0.21901 | 0.21901 | 0.21901 | 0.0 | 9.37 Comm | 0.084493 | 0.084493 | 0.084493 | 0.0 | 3.62 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.05 Other | | 0.2101 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178570 -596.79706 -596.79706 -273.82557 -62.755425 88.424915 -847.1462 -596.79706 0 1178600 -596.79933 -596.79933 -27.77216 -60.895403 -1.5190067 -20.902069 -596.79933 0 1178700 -596.79952 -596.79952 -9.300897 -7.8948696 -0.27730872 -19.730513 -596.79952 0 1178800 -596.79953 -596.79953 1.5925911 0.87550658 3.5696157 0.3326509 -596.79953 0 1178900 -596.79953 -596.79953 0.125878 0.63360909 0.91795627 -1.1739313 -596.79953 0 1179000 -596.79953 -596.79953 0.6319154 0.99003588 0.4980951 0.40761522 -596.79953 0 1179100 -596.79953 -596.79953 0.300105 0.033717274 0.44937948 0.41721826 -596.79953 0 1179200 -596.79953 -596.79953 -0.0069156717 0.0020065267 -0.015996707 -0.006756835 -596.79953 0 1179292 -596.79953 -596.79953 4.9244494e-06 1.094937e-06 1.7983192e-05 -4.3047814e-06 -596.79953 0 Loop time of 1.33771 on 1 procs for 722 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.797059611 -596.799528115 -596.799528115 Force two-norm initial, final = 1.49166 1.24325e-07 Force max component initial, final = 1.43872 3.05366e-08 Final line search alpha, max atom move = 1 3.05366e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 76.94 Neigh | 0.13324 | 0.13324 | 0.13324 | 0.0 | 9.96 Comm | 0.046617 | 0.046617 | 0.046617 | 0.0 | 3.48 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.1276 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179292 -596.42509 -596.42509 1167.0209 -153.08956 58.699313 3595.453 -596.42509 0 1179300 -596.45079 -596.45079 -504.37314 267.217 -2166.8174 386.48097 -596.45079 0 1179400 -596.46223 -596.46223 -114.51877 -57.425308 -148.48499 -137.64601 -596.46223 0 1179500 -596.46246 -596.46246 3.3816014 11.068712 -2.9791834 2.0552755 -596.46246 0 1179600 -596.46247 -596.46247 0.38705973 0.27291149 0.24163381 0.6466339 -596.46247 0 1179700 -596.46247 -596.46247 -0.16702391 -0.55593473 1.5158163 -1.4609533 -596.46247 0 1179800 -596.46247 -596.46247 0.18243659 0.21899306 0.54404222 -0.2157255 -596.46247 0 1179900 -596.46247 -596.46247 0.14637734 0.13886784 0.45707792 -0.15681373 -596.46247 0 1180000 -596.46247 -596.46247 0.010845167 -0.070378323 0.14691741 -0.044003591 -596.46247 0 1180100 -596.46247 -596.46247 -0.010816384 -0.011164203 0.11042909 -0.13171403 -596.46247 0 1180200 -596.46247 -596.46247 -0.00039338219 0.0011799866 0.00014337924 -0.0025035124 -596.46247 0 1180231 -596.46247 -596.46247 0.00011221508 2.4338514e-05 -0.0012030661 0.0015153728 -596.46247 0 Loop time of 1.82662 on 1 procs for 939 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.425085417 -596.462468532 -596.462468532 Force two-norm initial, final = 6.28608 3.73183e-06 Force max component initial, final = 6.1054 2.5732e-06 Final line search alpha, max atom move = 1 2.5732e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3539 | 1.3539 | 1.3539 | 0.0 | 74.12 Neigh | 0.20071 | 0.20071 | 0.20071 | 0.0 | 10.99 Comm | 0.079787 | 0.079787 | 0.079787 | 0.0 | 4.37 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.06 Other | | 0.1909 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180231 -596.14748 -596.14748 977.3208 -204.8901 65.468836 3071.3837 -596.14748 0 1180300 -596.17459 -596.17459 -160.89104 -52.49348 -213.34604 -216.83359 -596.17459 0 1180400 -596.17519 -596.17519 -52.738398 -67.555249 -75.121782 -15.538162 -596.17519 0 1180500 -596.17522 -596.17522 0.83033573 -2.6122642 1.6277584 3.475513 -596.17522 0 1180600 -596.17522 -596.17522 -0.59900557 -0.66557198 -1.000698 -0.13074679 -596.17522 0 1180700 -596.17522 -596.17522 0.16864601 0.14943418 0.040974262 0.31552958 -596.17522 0 1180800 -596.17522 -596.17522 0.044525391 0.06064458 0.070835646 0.0020959475 -596.17522 0 1180900 -596.17522 -596.17522 0.11298605 0.17348206 -0.042519355 0.20799544 -596.17522 0 1181000 -596.17522 -596.17522 0.27543139 0.30690576 0.29249806 0.22689035 -596.17522 0 1181100 -596.17522 -596.17522 0.0052963953 0.0092746597 0.0043335975 0.0022809287 -596.17522 0 1181200 -596.17522 -596.17522 -4.9926025e-05 0.0019993135 0.0010526873 -0.0032017789 -596.17522 0 1181300 -596.17522 -596.17522 -8.4159079e-05 0.00052650363 -0.001147159 0.00036817814 -596.17522 0 1181400 -596.17522 -596.17522 4.1548887e-09 1.1315697e-08 -1.5112115e-08 1.6261084e-08 -596.17522 0 1181404 -596.17522 -596.17522 -1.4731421e-08 8.0679551e-09 -2.1153643e-08 -3.1108575e-08 -596.17522 0 Loop time of 2.27653 on 1 procs for 1173 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.147480608 -596.175220815 -596.175220815 Force two-norm initial, final = 5.3784 2.50162e-10 Force max component initial, final = 5.21809 6.17181e-11 Final line search alpha, max atom move = 1 6.17181e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7464 | 1.7464 | 1.7464 | 0.0 | 76.71 Neigh | 0.24734 | 0.24734 | 0.24734 | 0.0 | 10.86 Comm | 0.08223 | 0.08223 | 0.08223 | 0.0 | 3.61 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.05 Other | | 0.199 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181404 -595.91797 -595.91797 809.87503 -190.40532 55.466688 2564.5637 -595.91797 0 1181500 -595.93734 -595.93734 -11.138486 -12.557569 -47.435746 26.577857 -595.93734 0 1181600 -595.93745 -595.93745 -0.63588195 -0.9317771 -0.88511819 -0.090750566 -595.93745 0 1181700 -595.93746 -595.93746 -2.7908429 4.413617 -15.841307 3.0551614 -595.93746 0 1181800 -595.93746 -595.93746 -0.59746387 0.63440733 -2.0559239 -0.37087505 -595.93746 0 1181900 -595.93746 -595.93746 -0.06327119 -0.012949909 -0.12352118 -0.053342483 -595.93746 0 1182000 -595.93746 -595.93746 -0.039725391 -0.078003146 -0.01835618 -0.022816847 -595.93746 0 1182043 -595.93746 -595.93746 0.033727035 0.016072824 0.024768888 0.060339395 -595.93746 0 Loop time of 1.33758 on 1 procs for 639 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.917969301 -595.937458808 -595.937458808 Force two-norm initial, final = 4.49225 0.000122442 Force max component initial, final = 4.35892 0.000102557 Final line search alpha, max atom move = 1 0.000102557 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94188 | 0.94188 | 0.94188 | 0.0 | 70.42 Neigh | 0.21902 | 0.21902 | 0.21902 | 0.0 | 16.37 Comm | 0.061497 | 0.061497 | 0.061497 | 0.0 | 4.60 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1142 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182043 -595.7351 -595.7351 629.48631 -186.23186 37.674723 2037.0161 -595.7351 0 1182100 -595.74726 -595.74726 -40.498518 10.027458 -92.179996 -39.343015 -595.74726 0 1182200 -595.74763 -595.74763 19.707037 23.534571 27.314185 8.2723538 -595.74763 0 1182300 -595.74766 -595.74766 0.15870727 -0.1054408 0.67225417 -0.090691579 -595.74766 0 1182400 -595.74766 -595.74766 -0.020072306 -0.061855376 0.080020343 -0.078381884 -595.74766 0 1182500 -595.74766 -595.74766 0.004033914 0.0051841441 0.020897814 -0.013980216 -595.74766 0 1182600 -595.74766 -595.74766 0.00059680792 0.0014697151 0.0017085843 -0.0013878756 -595.74766 0 1182700 -595.74766 -595.74766 1.4847296e-06 9.1272155e-06 1.1836751e-05 -1.6509778e-05 -595.74766 0 1182800 -595.74766 -595.74766 -1.3280359e-08 -1.3482024e-07 6.3653775e-08 3.1325382e-08 -595.74766 0 1182857 -595.74766 -595.74766 1.0359037e-08 1.3302626e-08 7.1957067e-09 1.0578779e-08 -595.74766 0 Loop time of 1.82093 on 1 procs for 814 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.73509997 -595.747659148 -595.747659148 Force two-norm initial, final = 3.57363 3.85386e-11 Force max component initial, final = 3.46355 2.2626e-11 Final line search alpha, max atom move = 1 2.2626e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 77.04 Neigh | 0.22696 | 0.22696 | 0.22696 | 0.0 | 12.46 Comm | 0.068945 | 0.068945 | 0.068945 | 0.0 | 3.79 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.1211 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182857 -595.59684 -595.59684 481.42981 -141.20049 34.996947 1550.493 -595.59684 0 1182900 -595.6037 -595.6037 -319.8353 -132.15012 -347.20616 -480.1496 -595.6037 0 1183000 -595.60416 -595.60416 -26.099027 -28.907758 -24.738931 -24.650393 -595.60416 0 1183100 -595.60417 -595.60417 0.29816829 0.076043659 0.7915787 0.026882512 -595.60417 0 1183200 -595.60417 -595.60417 -0.0046323989 1.1349984 -1.6032634 0.45436777 -595.60417 0 1183300 -595.60417 -595.60417 -0.040251447 -0.071731819 0.00045956903 -0.04948209 -595.60417 0 1183311 -595.60417 -595.60417 0.0098298619 0.016761384 -0.0183157 0.031043902 -595.60417 0 Loop time of 1.68713 on 1 procs for 454 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.596842783 -595.604167047 -595.604167047 Force two-norm initial, final = 2.71933 7.65267e-05 Force max component initial, final = 2.6371 5.28e-05 Final line search alpha, max atom move = 1 5.28e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 71.15 Neigh | 0.28041 | 0.28041 | 0.28041 | 0.0 | 16.62 Comm | 0.080254 | 0.080254 | 0.080254 | 0.0 | 4.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1254 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183311 -595.50155 -595.50155 331.9156 -104.78143 31.273941 1069.2543 -595.50155 0 1183400 -595.505 -595.505 3.0072756 3.9313486 3.6635177 1.4269606 -595.505 0 1183500 -595.50507 -595.50507 -0.90835945 -1.6853752 -0.97874949 -0.060953651 -595.50507 0 1183600 -595.50507 -595.50507 -0.11148437 -0.055771179 -0.22069214 -0.057989805 -595.50507 0 1183700 -595.50507 -595.50507 -0.0027168893 -0.020870107 0.037571115 -0.024851676 -595.50507 0 1183800 -595.50507 -595.50507 -0.025815876 -0.02451655 -0.030428182 -0.022502896 -595.50507 0 1183900 -595.50507 -595.50507 -3.8305359e-05 -7.1883921e-06 -0.0002506373 0.00014290962 -595.50507 0 1184000 -595.50507 -595.50507 6.1355419e-06 6.4172956e-06 5.6750153e-06 6.3143148e-06 -595.50507 0 1184100 -595.50507 -595.50507 -7.9591626e-09 -1.626332e-08 -1.5601009e-08 7.9868406e-09 -595.50507 0 1184102 -595.50507 -595.50507 1.2638888e-07 3.757636e-08 1.4483957e-07 1.9675071e-07 -595.50507 0 Loop time of 1.55421 on 1 procs for 791 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.501546355 -595.505074176 -595.505074176 Force two-norm initial, final = 1.87648 4.26726e-10 Force max component initial, final = 1.81902 3.34715e-10 Final line search alpha, max atom move = 1 3.34715e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 73.81 Neigh | 0.20138 | 0.20138 | 0.20138 | 0.0 | 12.96 Comm | 0.052727 | 0.052727 | 0.052727 | 0.0 | 3.39 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.06 Other | | 0.1518 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184102 -595.44775 -595.44775 191.80446 -40.988508 11.827361 604.57453 -595.44775 0 1184200 -595.44886 -595.44886 -3.6133117 -1.1685012 -4.0215588 -5.649875 -595.44886 0 1184300 -595.44889 -595.44889 0.41145697 0.099697864 1.1494153 -0.014742241 -595.44889 0 1184400 -595.44889 -595.44889 0.43262878 0.57973549 0.68108077 0.037070085 -595.44889 0 1184500 -595.44889 -595.44889 0.29421614 0.41134837 0.23161782 0.23968222 -595.44889 0 1184600 -595.44889 -595.44889 0.24107918 0.12383923 0.19844558 0.40095273 -595.44889 0 1184700 -595.44889 -595.44889 -0.13545533 -0.084176015 -0.062153781 -0.26003619 -595.44889 0 1184800 -595.44889 -595.44889 0.15658071 0.19971955 0.25587694 0.014145646 -595.44889 0 1184900 -595.44889 -595.44889 -0.034345915 -0.038757069 -0.029662494 -0.034618182 -595.44889 0 1185000 -595.44889 -595.44889 -0.011872893 -0.026514223 0.0027199634 -0.01182442 -595.44889 0 1185100 -595.44889 -595.44889 -0.044724914 -0.014033862 -0.080668651 -0.039472229 -595.44889 0 1185200 -595.44889 -595.44889 -0.00022409428 -0.0028058524 0.0012879703 0.00084559925 -595.44889 0 1185300 -595.44889 -595.44889 1.8870701e-05 -7.0541935e-05 -9.389826e-05 0.0002210523 -595.44889 0 1185400 -595.44889 -595.44889 6.0665202e-06 6.7339366e-06 5.4507882e-06 6.0148357e-06 -595.44889 0 1185429 -595.44889 -595.44889 -1.3723701e-08 1.4204953e-07 5.9006975e-08 -2.4222761e-07 -595.44889 0 Loop time of 2.48631 on 1 procs for 1327 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.447748337 -595.448887241 -595.448887241 Force two-norm initial, final = 1.05795 9.38976e-10 Force max component initial, final = 1.02868 4.12149e-10 Final line search alpha, max atom move = 1 4.12149e-10 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9214 | 1.9214 | 1.9214 | 0.0 | 77.28 Neigh | 0.17404 | 0.17404 | 0.17404 | 0.0 | 7.00 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 4.23 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.06 Other | | 0.2839 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51860 ave 51860 max 51860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51860 Ave neighs/atom = 447.069 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185429 -595.43525 -595.43525 44.992163 -17.098267 6.2781111 145.79665 -595.43525 0 1185500 -595.43532 -595.43532 -6.0820544 -13.310711 -3.4834321 -1.4520206 -595.43532 0 1185600 -595.43532 -595.43532 1.9836334 2.5004491 1.7428688 1.7075824 -595.43532 0 1185700 -595.43532 -595.43532 0.12457863 0.055542402 0.2002253 0.1179682 -595.43532 0 1185800 -595.43532 -595.43532 -0.081739717 -0.053060956 -0.054346297 -0.1378119 -595.43532 0 1185900 -595.43532 -595.43532 -0.00085134469 -0.00076511461 -0.0010151376 -0.00077378189 -595.43532 0 1186000 -595.43532 -595.43532 -3.9572065e-05 -0.00058827611 0.00060060376 -0.00013104384 -595.43532 0 1186057 -595.43532 -595.43532 3.7163576e-06 -1.6046613e-05 2.9355243e-05 -2.1595573e-06 -595.43532 0 Loop time of 0.939865 on 1 procs for 628 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.435253477 -595.435321577 -595.435321577 Force two-norm initial, final = 0.256504 6.14102e-08 Force max component initial, final = 0.248095 4.99534e-08 Final line search alpha, max atom move = 1 4.99534e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77022 | 0.77022 | 0.77022 | 0.0 | 81.95 Neigh | 0.045693 | 0.045693 | 0.045693 | 0.0 | 4.86 Comm | 0.032733 | 0.032733 | 0.032733 | 0.0 | 3.48 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.07 Other | | 0.09044 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186057 -595.4636 -595.4636 -86.015729 37.069748 -3.3950474 -291.72189 -595.4636 0 1186100 -595.46387 -595.46387 -6.150381 13.176876 -5.9090046 -25.719014 -595.46387 0 1186200 -595.46388 -595.46388 -0.37013508 -4.3986065 -3.483082 6.7712833 -595.46388 0 1186300 -595.46388 -595.46388 0.061686067 -0.028700444 0.31545837 -0.10169973 -595.46388 0 1186400 -595.46388 -595.46388 0.030391772 0.03156165 0.022660961 0.036952704 -595.46388 0 1186442 -595.46388 -595.46388 0.00083230581 -0.026531239 0.022910459 0.0061176976 -595.46388 0 Loop time of 0.696093 on 1 procs for 385 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.463602108 -595.463881356 -595.463881356 Force two-norm initial, final = 0.513526 6.64839e-05 Force max component initial, final = 0.496421 4.51457e-05 Final line search alpha, max atom move = 1 4.51457e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48229 | 0.48229 | 0.48229 | 0.0 | 69.29 Neigh | 0.12656 | 0.12656 | 0.12656 | 0.0 | 18.18 Comm | 0.02702 | 0.02702 | 0.02702 | 0.0 | 3.88 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.05974 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186442 -595.53299 -595.53299 -222.49416 74.405233 -16.5637 -725.32403 -595.53299 0 1186500 -595.53467 -595.53467 -18.726576 -6.9913625 -28.061597 -21.126769 -595.53467 0 1186600 -595.53473 -595.53473 -2.308389 -1.1200539 -3.7919031 -2.01321 -595.53473 0 1186700 -595.53473 -595.53473 -0.40370263 -0.64702764 -0.41461411 -0.14946615 -595.53473 0 1186800 -595.53473 -595.53473 0.011074611 -0.71803881 0.023139326 0.72812332 -595.53473 0 1186900 -595.53473 -595.53473 0.093185938 0.06007908 0.17376685 0.04571189 -595.53473 0 1187000 -595.53473 -595.53473 -0.079343588 -0.096513848 -0.05706589 -0.084451026 -595.53473 0 1187100 -595.53473 -595.53473 0.11515981 0.027781893 0.4304782 -0.11278068 -595.53473 0 1187200 -595.53473 -595.53473 0.023920248 -0.068501322 0.00135204 0.13891003 -595.53473 0 1187300 -595.53473 -595.53473 0.0097308377 0.0092429503 0.0050205069 0.014929056 -595.53473 0 1187400 -595.53473 -595.53473 2.3082493e-05 -3.4298811e-06 2.6546457e-05 4.6130905e-05 -595.53473 0 1187500 -595.53473 -595.53473 1.8308079e-07 2.5504394e-07 2.0251996e-06 -1.7310012e-06 -595.53473 0 1187560 -595.53473 -595.53473 1.7429082e-08 1.6628004e-07 -1.2238914e-07 8.3963471e-09 -595.53473 0 Loop time of 2.22856 on 1 procs for 1118 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.532990808 -595.53473249 -595.53473249 Force two-norm initial, final = 1.27317 3.66999e-10 Force max component initial, final = 1.23422 2.82908e-10 Final line search alpha, max atom move = 1 2.82908e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7529 | 1.7529 | 1.7529 | 0.0 | 78.66 Neigh | 0.15941 | 0.15941 | 0.15941 | 0.0 | 7.15 Comm | 0.079673 | 0.079673 | 0.079673 | 0.0 | 3.58 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.05 Other | | 0.2351 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187560 -595.64455 -595.64455 -357.46827 99.74784 -27.641261 -1144.5114 -595.64455 0 1187600 -595.64866 -595.64866 3.8666426 -57.254682 60.292675 8.561935 -595.64866 0 1187700 -595.64898 -595.64898 1.7345042 -0.58914264 4.9239408 0.86871446 -595.64898 0 1187800 -595.64899 -595.64899 5.1453782 3.1043397 5.2482008 7.083594 -595.64899 0 1187900 -595.64899 -595.64899 -0.08373356 0.19676229 0.019827856 -0.46779083 -595.64899 0 1188000 -595.64899 -595.64899 0.045121178 0.15891173 -0.071169509 0.047621314 -595.64899 0 1188100 -595.64899 -595.64899 1.2700419e-05 0.00017218956 6.0595303e-05 -0.0001946836 -595.64899 0 1188200 -595.64899 -595.64899 6.4834491e-05 3.5756662e-05 9.9007636e-05 5.9739174e-05 -595.64899 0 1188300 -595.64899 -595.64899 1.5108026e-06 2.0513323e-06 2.1992207e-06 2.8185486e-07 -595.64899 0 1188400 -595.64899 -595.64899 -2.435506e-08 -8.1263155e-08 -2.1286066e-08 2.9484041e-08 -595.64899 0 1188404 -595.64899 -595.64899 -9.737749e-09 -2.5776447e-08 -2.4997551e-08 2.1560751e-08 -595.64899 0 Loop time of 1.67856 on 1 procs for 844 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.644547954 -595.648986985 -595.648986985 Force two-norm initial, final = 2.0066 8.07432e-11 Force max component initial, final = 1.94729 4.38475e-11 Final line search alpha, max atom move = 1 4.38475e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 75.26 Neigh | 0.20204 | 0.20204 | 0.20204 | 0.0 | 12.04 Comm | 0.052937 | 0.052937 | 0.052937 | 0.0 | 3.15 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.05 Other | | 0.1592 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188404 -595.79974 -595.79974 -483.01589 130.65273 -23.020042 -1556.6804 -595.79974 0 1188500 -595.8079 -595.8079 18.235082 9.3365105 -26.863445 72.23218 -595.8079 0 1188600 -595.80809 -595.80809 5.4806314 9.6166318 3.1351443 3.6901182 -595.80809 0 1188700 -595.80811 -595.80811 -8.1299157 -1.6531622 -8.5142965 -14.222289 -595.80811 0 1188800 -595.80811 -595.80811 -0.2013405 -0.12451 -0.0076819911 -0.47182952 -595.80811 0 1188900 -595.80811 -595.80811 0.55018176 0.69934317 0.032411723 0.91879039 -595.80811 0 1189000 -595.80811 -595.80811 0.089438877 -0.023017455 0.28613256 0.0052015283 -595.80811 0 1189100 -595.80811 -595.80811 0.054933726 0.072828669 -0.034506081 0.12647859 -595.80811 0 1189200 -595.80811 -595.80811 -0.0056584807 0.0064780402 -0.0050751439 -0.018378339 -595.80811 0 1189300 -595.80811 -595.80811 -0.00061874163 -0.0022276381 -0.0042143201 0.0045857333 -595.80811 0 1189381 -595.80811 -595.80811 0.0064236346 0.0097748617 -0.00036392695 0.0098599691 -595.80811 0 Loop time of 2.06524 on 1 procs for 977 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.799735521 -595.808112873 -595.808112873 Force two-norm initial, final = 2.7281 2.80967e-05 Force max component initial, final = 2.64806 1.67727e-05 Final line search alpha, max atom move = 1 1.67727e-05 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 72.61 Neigh | 0.27879 | 0.27879 | 0.27879 | 0.0 | 13.50 Comm | 0.099081 | 0.099081 | 0.099081 | 0.0 | 4.80 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.1865 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 221 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189381 -596.00023 -596.00023 -624.90437 146.30663 -52.329391 -1968.6903 -596.00023 0 1189400 -596.01197 -596.01197 -243.84615 -159.52692 -245.94163 -326.06991 -596.01197 0 1189500 -596.01373 -596.01373 37.576779 135.03102 -44.249539 21.948857 -596.01373 0 1189600 -596.01386 -596.01386 0.91946163 1.0763428 1.7401067 -0.058064638 -596.01386 0 1189700 -596.01386 -596.01386 6.2459799 14.034289 2.1150096 2.5886413 -596.01386 0 1189800 -596.01386 -596.01386 -0.3467532 -0.19323 0.13429515 -0.98132475 -596.01386 0 1189900 -596.01386 -596.01386 -0.16289322 -0.37382992 -0.009247911 -0.10560184 -596.01386 0 1190000 -596.01386 -596.01386 -0.05101357 -0.0019906116 -0.15702279 0.0059726929 -596.01386 0 1190100 -596.01386 -596.01386 -0.0026993325 0.087205204 -0.14560598 0.050302774 -596.01386 0 1190200 -596.01386 -596.01386 -4.7926756e-05 -0.00037282895 9.5266247e-05 0.00013378243 -596.01386 0 1190300 -596.01386 -596.01386 -7.0835016e-08 -4.5220089e-07 -3.5685097e-07 5.9654681e-07 -596.01386 0 1190374 -596.01386 -596.01386 2.8702213e-08 -1.1292327e-07 1.5970881e-07 3.9321099e-08 -596.01386 0 Loop time of 2.29095 on 1 procs for 993 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.000227885 -596.013862906 -596.013862906 Force two-norm initial, final = 3.44813 3.97218e-10 Force max component initial, final = 3.34807 2.7153e-10 Final line search alpha, max atom move = 1 2.7153e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7353 | 1.7353 | 1.7353 | 0.0 | 75.74 Neigh | 0.236 | 0.236 | 0.236 | 0.0 | 10.30 Comm | 0.081778 | 0.081778 | 0.081778 | 0.0 | 3.57 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.05 Other | | 0.2366 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 218 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190374 -596.24824 -596.24824 -740.37713 169.50961 -46.468341 -2344.1727 -596.24824 0 1190400 -596.26628 -596.26628 -412.66876 -538.38071 -491.13238 -208.4932 -596.26628 0 1190500 -596.26808 -596.26808 -32.202463 -7.3607978 -19.553491 -69.6931 -596.26808 0 1190600 -596.26817 -596.26817 3.2559355 2.3989208 4.1273553 3.2415303 -596.26817 0 1190700 -596.26817 -596.26817 -0.43627153 -0.3167456 -1.6093568 0.61728782 -596.26817 0 1190800 -596.26817 -596.26817 0.31950331 -0.72224734 0.68100647 0.9997508 -596.26817 0 1190900 -596.26817 -596.26817 -0.080392503 -0.058402279 -0.17556557 -0.0072096539 -596.26817 0 1191000 -596.26817 -596.26817 0.00081803016 0.0075308625 0.0054456324 -0.010522404 -596.26817 0 1191100 -596.26817 -596.26817 0.0013367836 0.001909126 -0.0024248543 0.004526079 -596.26817 0 1191121 -596.26817 -596.26817 -0.008948089 -0.016962156 -0.0024564743 -0.0074256368 -596.26817 0 Loop time of 2.1393 on 1 procs for 747 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.248240424 -596.268174239 -596.268174239 Force two-norm initial, final = 4.10629 3.17821e-05 Force max component initial, final = 3.98532 2.88248e-05 Final line search alpha, max atom move = 1 2.88248e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 66.61 Neigh | 0.41706 | 0.41706 | 0.41706 | 0.0 | 19.50 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 5.10 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.014509 | 0.014509 | 0.014509 | 0.0 | 0.68 Other | | 0.1735 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191121 -596.5448 -596.5448 -874.91402 152.00286 -50.629314 -2726.1156 -596.5448 0 1191200 -596.57186 -596.57186 -8.3552675 -14.610547 -16.414703 5.9594474 -596.57186 0 1191300 -596.57215 -596.57215 -11.944051 28.555407 34.691583 -99.079145 -596.57215 0 1191400 -596.57221 -596.57221 0.51821578 0.65311423 2.0406959 -1.1391628 -596.57221 0 1191500 -596.57221 -596.57221 -0.15302417 -0.88788192 0.035421943 0.39338747 -596.57221 0 1191600 -596.57221 -596.57221 -0.28266066 -0.92612827 0.46599035 -0.38784405 -596.57221 0 1191700 -596.57221 -596.57221 -0.084313461 -0.0058555074 -0.36733054 0.12024567 -596.57221 0 1191800 -596.57221 -596.57221 0.012125937 -0.093092117 0.0084206844 0.12104925 -596.57221 0 1191900 -596.57221 -596.57221 0.083071753 0.019974466 0.048266287 0.18097451 -596.57221 0 1191966 -596.57221 -596.57221 -0.00092671064 -0.0049674492 -0.00021354934 0.0024008667 -596.57221 0 Loop time of 1.67943 on 1 procs for 845 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.544802673 -596.572211265 -596.572211265 Force two-norm initial, final = 4.76987 1.97969e-05 Force max component initial, final = 4.63286 8.43751e-06 Final line search alpha, max atom move = 1 8.43751e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 71.32 Neigh | 0.27272 | 0.27272 | 0.27272 | 0.0 | 16.24 Comm | 0.064322 | 0.064322 | 0.064322 | 0.0 | 3.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.05 Other | | 0.1435 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 226 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191966 -596.8898 -596.8898 -989.89912 131.69713 -44.308154 -3057.0863 -596.8898 0 1192000 -596.9228 -596.9228 288.35608 129.75451 445.92982 289.38391 -596.9228 0 1192100 -596.92524 -596.92524 4.8613462 -4.3164999 13.528874 5.3716647 -596.92524 0 1192200 -596.92526 -596.92526 -0.71691433 -2.6643815 -2.0714584 2.5850969 -596.92526 0 1192300 -596.92527 -596.92527 -0.38946122 -1.4060929 1.6262355 -1.3885262 -596.92527 0 1192400 -596.92527 -596.92527 -0.017617573 0.032436241 0.011052421 -0.096341379 -596.92527 0 1192500 -596.92527 -596.92527 -0.011383989 0.035339824 -0.044944389 -0.024547404 -596.92527 0 1192600 -596.92527 -596.92527 -0.0063228863 -0.028056528 0.01621513 -0.0071272605 -596.92527 0 1192665 -596.92527 -596.92527 0.006956183 0.0015508479 0.015515272 0.0038024294 -596.92527 0 Loop time of 1.24463 on 1 procs for 699 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.889799482 -596.925272093 -596.925272093 Force two-norm initial, final = 5.34638 3.01241e-05 Force max component initial, final = 5.19295 2.63431e-05 Final line search alpha, max atom move = 1 2.63431e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87272 | 0.87272 | 0.87272 | 0.0 | 70.12 Neigh | 0.22508 | 0.22508 | 0.22508 | 0.0 | 18.08 Comm | 0.045922 | 0.045922 | 0.045922 | 0.0 | 3.69 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192665 -597.27956 -597.27956 -1098.9781 83.499787 -42.686501 -3337.7477 -597.27956 0 1192700 -597.31974 -597.31974 -9.4989182 10.107317 -167.12086 128.51679 -597.31974 0 1192800 -597.32232 -597.32232 -7.2591924 -26.782009 -1.6321459 6.6365779 -597.32232 0 1192900 -597.32238 -597.32238 -5.8715546 -6.9131976 -20.327995 9.6265287 -597.32238 0 1193000 -597.32239 -597.32239 -0.14603973 -0.30068693 -0.67862245 0.5411902 -597.32239 0 1193100 -597.32239 -597.32239 0.05988105 -0.2466458 0.3451786 0.081110357 -597.32239 0 1193200 -597.32239 -597.32239 -0.0012926607 -0.0025390128 -0.0087091632 0.0073701938 -597.32239 0 1193300 -597.32239 -597.32239 8.3837538e-07 -0.00011624502 3.9710855e-05 7.9049292e-05 -597.32239 0 1193400 -597.32239 -597.32239 -7.8540719e-06 -7.5754613e-06 -9.288387e-06 -6.6983675e-06 -597.32239 0 1193465 -597.32239 -597.32239 3.9388327e-08 1.5213702e-07 -1.6329341e-07 1.2932137e-07 -597.32239 0 Loop time of 1.72862 on 1 procs for 800 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.279562548 -597.322386914 -597.322386914 Force two-norm initial, final = 5.83369 4.52741e-10 Force max component initial, final = 5.66678 2.77102e-10 Final line search alpha, max atom move = 1 2.77102e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 69.80 Neigh | 0.30056 | 0.30056 | 0.30056 | 0.0 | 17.39 Comm | 0.076845 | 0.076845 | 0.076845 | 0.0 | 4.45 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1436 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193465 -597.70283 -597.70283 -1153.0847 17.070876 -9.5304249 -3466.7945 -597.70283 0 1193500 -597.74588 -597.74588 -93.960582 -235.56555 -475.29748 428.98129 -597.74588 0 1193600 -597.75007 -597.75007 -7.1401763 -7.0017759 -18.948983 4.53023 -597.75007 0 1193700 -597.75024 -597.75024 3.5528143 1.5877508 6.1691789 2.9015132 -597.75024 0 1193800 -597.75024 -597.75024 0.91180364 1.5331357 0.38678939 0.81548583 -597.75024 0 1193900 -597.75024 -597.75024 0.80923341 1.0155173 0.44339063 0.9687923 -597.75024 0 1194000 -597.75024 -597.75024 0.13268249 -0.28386483 1.1312831 -0.44937081 -597.75024 0 1194100 -597.75025 -597.75025 -0.022593271 -0.043160741 -0.12662455 0.10200547 -597.75025 0 1194200 -597.75025 -597.75025 -0.0019918148 -0.0019796214 -0.0025508813 -0.0014449417 -597.75025 0 1194300 -597.75025 -597.75025 -2.6939587e-07 -2.1497227e-06 2.0517941e-06 -7.1025896e-07 -597.75025 0 1194378 -597.75025 -597.75025 -1.0468787e-09 4.1803773e-09 -2.1351458e-09 -5.1858677e-09 -597.75025 0 Loop time of 1.95973 on 1 procs for 913 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.70282617 -597.75024504 -597.75024504 Force two-norm initial, final = 6.06034 1.38433e-11 Force max component initial, final = 5.88263 8.80018e-12 Final line search alpha, max atom move = 1 8.80018e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 72.74 Neigh | 0.23625 | 0.23625 | 0.23625 | 0.0 | 12.06 Comm | 0.063172 | 0.063172 | 0.063172 | 0.0 | 3.22 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.05 Other | | 0.2336 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 204 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194378 -598.13648 -598.13648 -1159.2634 -96.36353 41.520736 -3422.9473 -598.13648 0 1194400 -598.1775 -598.1775 -108.98703 -23.472729 -22.203759 -281.2846 -598.1775 0 1194500 -598.1833 -598.1833 -17.178602 -100.18954 24.543653 24.11008 -598.1833 0 1194600 -598.18352 -598.18352 -1.2799552 0.61148923 -1.3886826 -3.0626721 -598.18352 0 1194700 -598.18353 -598.18353 2.4220596 3.5633563 2.0061071 1.6967154 -598.18353 0 1194800 -598.18353 -598.18353 0.155949 0.13693942 0.77785887 -0.44695128 -598.18353 0 1194900 -598.18353 -598.18353 0.025991073 -0.094122411 -0.074388118 0.24648375 -598.18353 0 1195000 -598.18353 -598.18353 -0.087294174 -0.12359059 -0.095192609 -0.04309932 -598.18353 0 1195100 -598.18353 -598.18353 -0.0077252933 -0.045499378 0.084194579 -0.061871082 -598.18353 0 1195200 -598.18353 -598.18353 -0.00015794771 -0.0017286542 -0.00049572147 0.0017505325 -598.18353 0 1195300 -598.18353 -598.18353 -4.8144588e-05 0.00073747755 -0.00044275743 -0.00043915389 -598.18353 0 1195332 -598.18353 -598.18353 -8.5377908e-06 -2.4026977e-05 0.00012897788 -0.00013056428 -598.18353 0 Loop time of 1.78728 on 1 procs for 954 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.136475963 -598.183531052 -598.183531052 Force two-norm initial, final = 5.98816 3.84372e-07 Force max component initial, final = 5.80499 2.21442e-07 Final line search alpha, max atom move = 1 2.21442e-07 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3267 | 1.3267 | 1.3267 | 0.0 | 74.23 Neigh | 0.22327 | 0.22327 | 0.22327 | 0.0 | 12.49 Comm | 0.065606 | 0.065606 | 0.065606 | 0.0 | 3.67 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1704 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 Neighbor list builds = 210 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195332 -598.54256 -598.54256 -1074.4593 -242.3914 114.14859 -3095.135 -598.54256 0 1195400 -598.58038 -598.58038 -61.441974 -190.59346 36.181048 -29.913507 -598.58038 0 1195500 -598.58138 -598.58138 -4.9182439 -14.902109 20.049876 -19.902499 -598.58138 0 1195600 -598.5814 -598.5814 0.63759376 -0.24830494 -0.16474171 2.3258279 -598.5814 0 1195700 -598.58141 -598.58141 -0.51981868 -0.44279341 -0.76022696 -0.35643565 -598.58141 0 1195800 -598.58141 -598.58141 -0.65901243 -0.4793367 -1.0917192 -0.40598138 -598.58141 0 1195900 -598.58141 -598.58141 0.30493058 0.14604307 0.21409936 0.55464931 -598.58141 0 1196000 -598.58141 -598.58141 -0.10387883 -0.23304471 0.21127146 -0.28986322 -598.58141 0 1196100 -598.58141 -598.58141 0.021604684 0.00608873 0.024724572 0.034000749 -598.58141 0 1196129 -598.58141 -598.58141 -0.0074670743 -0.0069844733 -0.0076450423 -0.0077717073 -598.58141 0 Loop time of 1.71655 on 1 procs for 797 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.542557102 -598.581407352 -598.581407352 Force two-norm initial, final = 5.43325 3.57463e-05 Force max component initial, final = 5.24622 1.31741e-05 Final line search alpha, max atom move = 1 1.31741e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 75.09 Neigh | 0.2144 | 0.2144 | 0.2144 | 0.0 | 12.49 Comm | 0.073089 | 0.073089 | 0.073089 | 0.0 | 4.26 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Other | | 0.1391 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196129 -598.86684 -598.86684 -843.59854 -384.07432 243.26811 -2389.9894 -598.86684 0 1196200 -598.88927 -598.88927 27.351783 98.846821 77.358445 -94.149917 -598.88927 0 1196300 -598.88975 -598.88975 -0.00073368512 -0.58049056 -1.1836048 1.7618943 -598.88975 0 1196400 -598.88975 -598.88975 -1.5549981 -0.96745326 -3.218098 -0.47944287 -598.88975 0 1196500 -598.88975 -598.88975 0.95667342 0.87978644 0.36434896 1.6258848 -598.88975 0 1196600 -598.88975 -598.88975 0.055040047 -0.016558154 0.0097721018 0.17190619 -598.88975 0 1196700 -598.88975 -598.88975 0.00051654505 0.00081229363 -0.0004366652 0.0011740067 -598.88975 0 1196800 -598.88975 -598.88975 2.248018e-05 7.3281201e-05 7.1533401e-05 -7.7374061e-05 -598.88975 0 1196900 -598.88975 -598.88975 -1.0546285e-07 9.7482394e-07 -9.8170267e-07 -3.0950981e-07 -598.88975 0 1196974 -598.88975 -598.88975 2.4085303e-08 1.8911426e-08 3.7271536e-08 1.6072948e-08 -598.88975 0 Loop time of 2.00996 on 1 procs for 845 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.866841486 -598.889753757 -598.889753757 Force two-norm initial, final = 4.25305 9.36821e-11 Force max component initial, final = 4.04907 6.31191e-11 Final line search alpha, max atom move = 1 6.31191e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.578 | 1.578 | 1.578 | 0.0 | 78.51 Neigh | 0.23246 | 0.23246 | 0.23246 | 0.0 | 11.57 Comm | 0.054958 | 0.054958 | 0.054958 | 0.0 | 2.73 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.04 Other | | 0.1434 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196974 -599.05134 -599.05134 -482.56142 -527.64915 406.15242 -1326.1875 -599.05134 0 1197000 -599.05762 -599.05762 53.92358 108.44341 10.826032 42.501302 -599.05762 0 1197100 -599.0582 -599.0582 -21.283715 -16.915106 -37.773174 -9.162866 -599.0582 0 1197200 -599.05821 -599.05821 -1.1571242 -2.2246047 -3.8434266 2.5966587 -599.05821 0 1197300 -599.05821 -599.05821 -0.6872869 -1.5796451 3.0063235 -3.4885392 -599.05821 0 1197400 -599.05821 -599.05821 -0.014551737 -0.34952347 0.96881964 -0.66295138 -599.05821 0 1197500 -599.05821 -599.05821 0.14527895 0.23980106 0.15367883 0.042356969 -599.05821 0 1197600 -599.05821 -599.05821 0.13664978 0.043955753 0.13169334 0.23430026 -599.05821 0 1197700 -599.05821 -599.05821 0.48213901 0.52411249 0.42040416 0.50190039 -599.05821 0 1197738 -599.05821 -599.05821 -0.021190894 0.0092081782 -0.026898935 -0.045881926 -599.05821 0 Loop time of 1.89613 on 1 procs for 764 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.051338563 -599.058214771 -599.058214771 Force two-norm initial, final = 2.5805 0.00011351 Force max component initial, final = 2.24601 7.77086e-05 Final line search alpha, max atom move = 1 7.77086e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4493 | 1.4493 | 1.4493 | 0.0 | 76.44 Neigh | 0.16613 | 0.16613 | 0.16613 | 0.0 | 8.76 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 5.28 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.1793 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52175 ave 52175 max 52175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52175 Ave neighs/atom = 449.784 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197738 -599.0676 -599.0676 -34.626691 -617.18294 557.98734 -44.684476 -599.0676 0 1197800 -599.06777 -599.06777 -1.0960852 -0.33056296 -1.4724095 -1.4852832 -599.06777 0 1197900 -599.06777 -599.06777 -0.077710974 -0.022715603 0.074548366 -0.28496568 -599.06777 0 1198000 -599.06777 -599.06777 0.064222722 -0.094840764 -0.047983602 0.33549253 -599.06777 0 1198100 -599.06777 -599.06777 -0.089371075 -0.31829311 -0.2608958 0.31107569 -599.06777 0 1198200 -599.06777 -599.06777 -6.4600717e-05 -0.0073857886 -0.014539215 0.021731202 -599.06777 0 1198300 -599.06777 -599.06777 -0.033871192 -0.050446677 -0.0352873 -0.015879598 -599.06777 0 1198400 -599.06777 -599.06777 0.00086814292 -0.0022153778 -0.0038327752 0.0086525817 -599.06777 0 1198500 -599.06777 -599.06777 -0.00038502043 -0.00039947295 9.9157098e-05 -0.00085474544 -599.06777 0 1198600 -599.06777 -599.06777 -2.9684715e-06 1.7412212e-05 -1.8670518e-05 -7.6471085e-06 -599.06777 0 1198700 -599.06777 -599.06777 9.784419e-09 2.4804399e-08 8.125685e-10 3.7362895e-09 -599.06777 0 1198708 -599.06777 -599.06777 -1.626943e-08 -3.311503e-09 -2.6919677e-08 -1.857711e-08 -599.06777 0 Loop time of 1.72075 on 1 procs for 970 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.067601277 -599.067769407 -599.067769407 Force two-norm initial, final = 1.41107 6.61399e-11 Force max component initial, final = 1.04506 4.55746e-11 Final line search alpha, max atom move = 1 4.55746e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 86.31 Neigh | 0.012824 | 0.012824 | 0.012824 | 0.0 | 0.75 Comm | 0.060297 | 0.060297 | 0.060297 | 0.0 | 3.50 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.06 Other | | 0.1613 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198708 -598.93599 -598.93599 358.22286 -665.30207 654.03775 1085.9329 -598.93599 0 1198800 -598.94045 -598.94045 -9.0938275 15.282273 -28.359253 -14.204502 -598.94045 0 1198900 -598.94048 -598.94048 6.069449 4.1171258 5.4577046 8.6335166 -598.94048 0 1199000 -598.94048 -598.94048 -0.68387293 -0.66165289 -0.51038454 -0.87958136 -598.94048 0 1199100 -598.94048 -598.94048 0.21990562 -0.10577032 1.0348981 -0.26941088 -598.94048 0 1199200 -598.94048 -598.94048 -0.014863925 -0.0095388902 -0.021304521 -0.013748365 -598.94048 0 1199300 -598.94048 -598.94048 1.7911831e-06 1.4049082e-05 -7.2610556e-06 -1.4144773e-06 -598.94048 0 1199400 -598.94048 -598.94048 6.2061191e-07 7.4335148e-07 5.6137023e-07 5.5711404e-07 -598.94048 0 1199500 -598.94048 -598.94048 2.0064708e-08 1.2859997e-08 9.6892114e-08 -4.9557986e-08 -598.94048 0 1199555 -598.94048 -598.94048 -6.8545826e-08 -2.9682333e-08 -1.4764949e-07 -2.8305657e-08 -598.94048 0 Loop time of 1.9543 on 1 procs for 847 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.935986723 -598.940482026 -598.940482026 Force two-norm initial, final = 2.47311 2.60097e-10 Force max component initial, final = 1.83875 2.5e-10 Final line search alpha, max atom move = 1 2.5e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5175 | 1.5175 | 1.5175 | 0.0 | 77.65 Neigh | 0.13176 | 0.13176 | 0.13176 | 0.0 | 6.74 Comm | 0.074742 | 0.074742 | 0.074742 | 0.0 | 3.82 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.2292 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199555 -598.71258 -598.71258 647.49531 -614.02141 685.46557 1871.0418 -598.71258 0 1199600 -598.7244 -598.7244 -14.173612 -209.53162 50.113352 116.89743 -598.7244 0 1199700 -598.72503 -598.72503 -17.86436 19.872269 3.7964801 -77.261828 -598.72503 0 1199800 -598.72506 -598.72506 -5.4037887 -3.6267552 -7.2677866 -5.3168241 -598.72506 0 1199900 -598.72506 -598.72506 0.69886783 -0.55281495 1.2942278 1.3551906 -598.72506 0 1200000 -598.72506 -598.72506 1.3093049 2.0270224 1.4811385 0.41975375 -598.72506 0 1200100 -598.72506 -598.72506 -0.076065246 0.33184602 0.0086992154 -0.56874098 -598.72506 0 1200200 -598.72506 -598.72506 0.017453896 0.010603496 0.12008652 -0.078328331 -598.72506 0 1200300 -598.72506 -598.72506 0.00025785877 -0.011787514 -0.001180445 0.013741535 -598.72506 0 1200353 -598.72506 -598.72506 -0.027209827 -0.0012044765 -0.023991148 -0.056433856 -598.72506 0 Loop time of 1.76718 on 1 procs for 798 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.71258192 -598.72506258 -598.72506258 Force two-norm initial, final = 3.62966 0.000106065 Force max component initial, final = 3.16855 9.55628e-05 Final line search alpha, max atom move = 1 9.55628e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.311 | 1.311 | 1.311 | 0.0 | 74.19 Neigh | 0.23327 | 0.23327 | 0.23327 | 0.0 | 13.20 Comm | 0.072006 | 0.072006 | 0.072006 | 0.0 | 4.07 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1499 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200353 -598.45534 -598.45534 786.62645 -559.20775 657.61971 2261.4674 -598.45534 0 1200400 -598.47182 -598.47182 -133.61268 -166.08844 -85.82657 -148.92302 -598.47182 0 1200500 -598.47251 -598.47251 -2.74054 -5.1475744 -11.236427 8.1623814 -598.47251 0 1200600 -598.47253 -598.47253 -1.2092802 -2.2458028 -0.11862322 -1.2634146 -598.47253 0 1200700 -598.47254 -598.47254 -0.33724863 -0.90161772 -0.4256474 0.31551924 -598.47254 0 1200800 -598.47254 -598.47254 0.17363236 0.39264999 0.026741115 0.10150598 -598.47254 0 1200900 -598.47254 -598.47254 0.18345123 0.0046161039 0.40253318 0.14320442 -598.47254 0 1201000 -598.47254 -598.47254 0.027329588 0.043098256 -0.013108456 0.051998963 -598.47254 0 1201100 -598.47254 -598.47254 -0.0019425458 -0.005782222 0.0022670658 -0.0023124814 -598.47254 0 1201200 -598.47254 -598.47254 -6.1288919e-05 -4.1884857e-05 -8.5523768e-05 -5.6458131e-05 -598.47254 0 1201300 -598.47254 -598.47254 -1.0007273e-06 -1.0526435e-06 -1.0490421e-06 -9.004963e-07 -598.47254 0 1201362 -598.47254 -598.47254 -1.2950315e-07 -1.4246746e-07 -1.5762798e-07 -8.8414005e-08 -598.47254 0 Loop time of 1.80612 on 1 procs for 1009 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.455340867 -598.472537998 -598.472537998 Force two-norm initial, final = 4.21969 4.58824e-10 Force max component initial, final = 3.83065 2.67053e-10 Final line search alpha, max atom move = 1 2.67053e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 75.72 Neigh | 0.20506 | 0.20506 | 0.20506 | 0.0 | 11.35 Comm | 0.065001 | 0.065001 | 0.065001 | 0.0 | 3.60 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.06 Other | | 0.167 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201362 -598.2037 -598.2037 804.67611 -469.53357 574.37994 2309.182 -598.2037 0 1201400 -598.22009 -598.22009 -29.608251 -42.683108 -45.81055 -0.33109501 -598.22009 0 1201500 -598.22098 -598.22098 -2.4617514 -6.0413412 -2.2317926 0.88787953 -598.22098 0 1201600 -598.22101 -598.22101 -6.2059325 -0.79317169 -10.128131 -7.6964953 -598.22101 0 1201700 -598.22102 -598.22102 -0.39177509 -0.7198805 -0.082102966 -0.37334179 -598.22102 0 1201800 -598.22102 -598.22102 -0.34217411 -0.34713085 -0.32394231 -0.35544917 -598.22102 0 1201900 -598.22102 -598.22102 -0.0074381563 -0.0059193164 -0.007302344 -0.0090928086 -598.22102 0 1201951 -598.22102 -598.22102 0.0030876287 0.0057725025 0.0069695996 -0.003479216 -598.22102 0 Loop time of 1.12011 on 1 procs for 589 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.203697261 -598.221015625 -598.221015625 Force two-norm initial, final = 4.22898 1.66216e-05 Force max component initial, final = 3.91261 1.18119e-05 Final line search alpha, max atom move = 1 1.18119e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80807 | 0.80807 | 0.80807 | 0.0 | 72.14 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 13.63 Comm | 0.053395 | 0.053395 | 0.053395 | 0.0 | 4.77 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.1052 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201951 -597.98078 -597.98078 711.2256 -398.37251 477.46073 2054.5886 -597.98078 0 1202000 -597.99412 -597.99412 1.761953 37.490663 -54.590889 22.386084 -597.99412 0 1202100 -597.9947 -597.9947 -3.7585892 -2.6141575 -3.6675801 -4.99403 -597.9947 0 1202200 -597.99473 -597.99473 -1.7519798 -1.518123 0.29073502 -4.0285513 -597.99473 0 1202300 -597.99473 -597.99473 -0.49678041 -0.65045438 -1.3879257 0.5480389 -597.99473 0 1202400 -597.99473 -597.99473 0.064492222 0.37073716 0.096248269 -0.27350877 -597.99473 0 1202500 -597.99473 -597.99473 0.012625506 0.024589384 0.017369905 -0.0040827731 -597.99473 0 1202600 -597.99473 -597.99473 0.0084307997 0.011536924 0.0099176032 0.0038378715 -597.99473 0 1202617 -597.99473 -597.99473 -0.011424972 -0.0070747615 -0.010239044 -0.01696111 -597.99473 0 Loop time of 1.23961 on 1 procs for 666 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.980776804 -597.994732245 -597.994732245 Force two-norm initial, final = 3.7468 4.10401e-05 Force max component initial, final = 3.48231 2.87462e-05 Final line search alpha, max atom move = 1 2.87462e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91076 | 0.91076 | 0.91076 | 0.0 | 73.47 Neigh | 0.17511 | 0.17511 | 0.17511 | 0.0 | 14.13 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 3.64 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.1078 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 167 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202617 -597.79749 -597.79749 600.0758 -302.50827 382.27153 1720.4641 -597.79749 0 1202700 -597.80704 -597.80704 -10.188614 -25.872588 -14.951382 10.258128 -597.80704 0 1202800 -597.80719 -597.80719 1.7804503 -7.7091572 6.4655014 6.5850066 -597.80719 0 1202900 -597.80719 -597.80719 -3.4199546 -3.0040861 -2.8383343 -4.4174435 -597.80719 0 1203000 -597.80719 -597.80719 -0.38023413 -0.42634739 -0.665741 -0.048614001 -597.80719 0 1203100 -597.80719 -597.80719 -0.011208897 0.076776501 0.007650079 -0.11805327 -597.80719 0 1203200 -597.80719 -597.80719 -0.10923873 0.046186482 -0.018617627 -0.35528506 -597.80719 0 1203300 -597.80719 -597.80719 0.0095109103 -0.007886493 0.0047237413 0.031695482 -597.80719 0 1203400 -597.80719 -597.80719 0.019372178 -0.032699547 -0.0024670738 0.093283153 -597.80719 0 1203500 -597.80719 -597.80719 -3.9592539e-06 -7.7981184e-05 -0.00013099614 0.00019709956 -597.80719 0 1203546 -597.80719 -597.80719 -5.6968788e-07 7.5783202e-05 -2.7902084e-05 -4.9590181e-05 -597.80719 0 Loop time of 1.67097 on 1 procs for 929 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.797488844 -597.807190738 -597.807190738 Force two-norm initial, final = 3.12037 1.72815e-07 Force max component initial, final = 2.91681 1.28518e-07 Final line search alpha, max atom move = 1 1.28518e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 75.56 Neigh | 0.1914 | 0.1914 | 0.1914 | 0.0 | 11.45 Comm | 0.07038 | 0.07038 | 0.07038 | 0.0 | 4.21 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1454 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203546 -597.66014 -597.66014 455.81559 -221.97009 282.67632 1306.7406 -597.66014 0 1203600 -597.66549 -597.66549 68.504361 20.53912 78.479688 106.49427 -597.66549 0 1203700 -597.66572 -597.66572 1.0381845 -0.18539656 3.3774062 -0.077456058 -597.66572 0 1203800 -597.66573 -597.66573 -0.83239752 -0.033412177 -0.35288267 -2.1108977 -597.66573 0 1203900 -597.66573 -597.66573 0.020008838 0.0166697 -0.00075330003 0.044110113 -597.66573 0 1204000 -597.66573 -597.66573 -0.026921867 0.025897928 -0.066898046 -0.039765484 -597.66573 0 1204100 -597.66573 -597.66573 -0.0013490435 0.00081935429 -0.0014794904 -0.0033869946 -597.66573 0 1204200 -597.66573 -597.66573 -0.0002377503 -0.00022990379 0.0012340217 -0.0017173688 -597.66573 0 1204228 -597.66573 -597.66573 -1.3617471e-06 -9.9413351e-06 2.7906843e-05 -2.205075e-05 -597.66573 0 Loop time of 1.24821 on 1 procs for 682 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.660135404 -597.665733408 -597.665733408 Force two-norm initial, final = 2.36408 9.0398e-08 Force max component initial, final = 2.21593 4.73314e-08 Final line search alpha, max atom move = 1 4.73314e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88685 | 0.88685 | 0.88685 | 0.0 | 71.05 Neigh | 0.19622 | 0.19622 | 0.19622 | 0.0 | 15.72 Comm | 0.045996 | 0.045996 | 0.045996 | 0.0 | 3.68 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0078115 | 0.0078115 | 0.0078115 | 0.0 | 0.63 Other | | 0.1111 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 194 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204228 -597.57128 -597.57128 281.15228 -164.55256 171.95153 836.05787 -597.57128 0 1204300 -597.57358 -597.57358 -8.939481 -35.137302 41.638548 -33.319689 -597.57358 0 1204400 -597.57363 -597.57363 3.5401507 5.057341 3.9133495 1.6497615 -597.57363 0 1204500 -597.57363 -597.57363 0.63327341 0.19990035 0.866446 0.83347389 -597.57363 0 1204600 -597.57363 -597.57363 0.027883357 -0.049051124 -0.014848419 0.14754962 -597.57363 0 1204700 -597.57363 -597.57363 -0.059897975 -0.050309372 -0.052566065 -0.076818488 -597.57363 0 1204800 -597.57363 -597.57363 0.0084586023 0.0081943108 0.0095926957 0.0075888004 -597.57363 0 1204900 -597.57363 -597.57363 -3.9022359e-05 -0.00015241758 -5.4402993e-06 4.0790803e-05 -597.57363 0 1205000 -597.57363 -597.57363 -1.1119443e-07 -1.1480142e-06 -1.0760559e-06 1.8904867e-06 -597.57363 0 1205052 -597.57363 -597.57363 -1.4485686e-08 -3.0490573e-08 -2.4923217e-08 1.1956732e-08 -597.57363 0 Loop time of 2.19349 on 1 procs for 824 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.571280304 -597.573631742 -597.573631742 Force two-norm initial, final = 1.51701 7.5285e-11 Force max component initial, final = 1.41803 5.17221e-11 Final line search alpha, max atom move = 1 5.17221e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 75.60 Neigh | 0.18983 | 0.18983 | 0.18983 | 0.0 | 8.65 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 4.91 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.04 Other | | 0.2364 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205052 -597.5319 -597.5319 132.51961 -60.317689 77.918779 379.95774 -597.5319 0 1205100 -597.53236 -597.53236 -1.4717019 2.6818433 -13.908926 6.8119775 -597.53236 0 1205200 -597.53238 -597.53238 -3.8619437 -1.6184763 -1.2095165 -8.7578382 -597.53238 0 1205300 -597.53238 -597.53238 -0.16409785 -0.27873853 -0.18610548 -0.027449534 -597.53238 0 1205400 -597.53238 -597.53238 0.0063758512 -0.037807495 -0.082389213 0.13932426 -597.53238 0 1205500 -597.53238 -597.53238 0.010041963 -0.017893505 0.046294436 0.0017249576 -597.53238 0 1205600 -597.53238 -597.53238 -0.00029225574 0.0024726857 -0.0082660695 0.0049166165 -597.53238 0 1205675 -597.53238 -597.53238 4.5688065e-06 9.5328003e-05 6.9775081e-05 -0.00015139666 -597.53238 0 Loop time of 1.24054 on 1 procs for 623 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.531895627 -597.532382934 -597.532382934 Force two-norm initial, final = 0.684924 4.80154e-07 Force max component initial, final = 0.644518 2.56811e-07 Final line search alpha, max atom move = 1 2.56811e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95565 | 0.95565 | 0.95565 | 0.0 | 77.04 Neigh | 0.11505 | 0.11505 | 0.11505 | 0.0 | 9.27 Comm | 0.045307 | 0.045307 | 0.045307 | 0.0 | 3.65 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1236 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205675 -597.54197 -597.54197 -28.297816 14.056638 -16.386293 -82.563793 -597.54197 0 1205700 -597.54199 -597.54199 -14.67834 -6.6884606 -11.897194 -25.449365 -597.54199 0 1205800 -597.54199 -597.54199 2.9388969 2.3054387 1.732374 4.778878 -597.54199 0 1205900 -597.54199 -597.54199 -0.25656463 -0.11386669 0.009696913 -0.6655241 -597.54199 0 1206000 -597.54199 -597.54199 -0.29268389 -0.25189308 -0.23329389 -0.39286471 -597.54199 0 1206100 -597.54199 -597.54199 -0.0051413384 0.12050869 -0.011339985 -0.12459272 -597.54199 0 1206200 -597.54199 -597.54199 -0.00043014691 -0.001651963 -0.00029552653 0.00065704882 -597.54199 0 1206300 -597.54199 -597.54199 -9.9191214e-06 8.40771e-05 -0.00026281028 0.00014897581 -597.54199 0 1206400 -597.54199 -597.54199 2.5719137e-06 8.2013456e-06 6.075829e-06 -6.5614334e-06 -597.54199 0 1206484 -597.54199 -597.54199 1.1566534e-07 2.3136129e-07 -4.0303489e-07 5.1866963e-07 -597.54199 0 Loop time of 1.66059 on 1 procs for 809 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.541967846 -597.541990699 -597.541990699 Force two-norm initial, final = 0.14876 1.19481e-09 Force max component initial, final = 0.14006 8.79863e-10 Final line search alpha, max atom move = 1 8.79863e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 83.37 Neigh | 0.059728 | 0.059728 | 0.059728 | 0.0 | 3.60 Comm | 0.052522 | 0.052522 | 0.052522 | 0.0 | 3.16 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1627 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206484 -597.60169 -597.60169 -187.92452 88.286568 -110.93807 -541.12205 -597.60169 0 1206500 -597.60253 -597.60253 -117.75215 -60.809522 -64.228583 -228.21833 -597.60253 0 1206600 -597.60267 -597.60267 2.2342253 -7.0248464 -2.057835 15.785357 -597.60267 0 1206700 -597.60268 -597.60268 -0.40751149 -0.13656193 -0.17329516 -0.91267739 -597.60268 0 1206800 -597.60268 -597.60268 0.21469364 0.056643593 0.13906017 0.44837715 -597.60268 0 1206900 -597.60268 -597.60268 0.02059304 0.10767683 -0.078643949 0.032746242 -597.60268 0 1207000 -597.60268 -597.60268 0.02701649 0.020372726 0.037244482 0.023432261 -597.60268 0 1207100 -597.60268 -597.60268 0.0058727292 0.0051955791 0.0070449953 0.0053776132 -597.60268 0 1207200 -597.60268 -597.60268 0.0010341545 0.0010093106 0.00093834476 0.0011548083 -597.60268 0 1207278 -597.60268 -597.60268 -1.9021776e-08 -2.2484231e-07 1.3804111e-07 2.9735865e-08 -597.60268 0 Loop time of 1.92471 on 1 procs for 794 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.60169126 -597.602682603 -597.602682603 Force two-norm initial, final = 0.974912 6.11997e-10 Force max component initial, final = 0.917939 3.81378e-10 Final line search alpha, max atom move = 1 3.81378e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5484 | 1.5484 | 1.5484 | 0.0 | 80.45 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 9.10 Comm | 0.05681 | 0.05681 | 0.05681 | 0.0 | 2.95 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.1433 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207278 -597.71072 -597.71072 -312.20202 181.56325 -179.65131 -938.51801 -597.71072 0 1207300 -597.71356 -597.71356 -21.10879 -12.450554 -8.6345431 -42.241273 -597.71356 0 1207400 -597.71392 -597.71392 -0.50907339 7.1295028 2.9748284 -11.631551 -597.71392 0 1207500 -597.71392 -597.71392 -0.46230977 -2.0463784 0.97606871 -0.31661958 -597.71392 0 1207600 -597.71392 -597.71392 -0.19750861 -0.056445034 -0.1486324 -0.38744841 -597.71392 0 1207700 -597.71392 -597.71392 0.068260479 -0.27043442 0.044326374 0.43088948 -597.71392 0 1207800 -597.71392 -597.71392 0.043118702 -0.047448271 -0.15156772 0.3283721 -597.71392 0 1207900 -597.71392 -597.71392 0.028341448 0.043612988 0.023781865 0.017629491 -597.71392 0 1208000 -597.71392 -597.71392 -0.021178335 -0.014776664 -0.021348053 -0.027410289 -597.71392 0 1208100 -597.71392 -597.71392 -0.00010525537 -3.1637136e-05 -0.00018388787 -0.0001002411 -597.71392 0 1208118 -597.71392 -597.71392 -0.00010207156 4.1080272e-05 0.00010029625 -0.0004475912 -597.71392 0 Loop time of 1.86228 on 1 procs for 840 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.710723107 -597.713922208 -597.713922208 Force two-norm initial, final = 1.69828 7.88944e-07 Force max component initial, final = 1.59194 7.59228e-07 Final line search alpha, max atom move = 1 7.59228e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 76.54 Neigh | 0.19123 | 0.19123 | 0.19123 | 0.0 | 10.27 Comm | 0.053532 | 0.053532 | 0.053532 | 0.0 | 2.87 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.1911 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208118 -597.86702 -597.86702 -465.0002 236.80041 -286.31615 -1345.4848 -597.86702 0 1208200 -597.87345 -597.87345 -23.228732 6.1823638 -36.988704 -38.879856 -597.87345 0 1208300 -597.8736 -597.8736 -5.9257396 -5.3923126 -9.2601163 -3.1247898 -597.8736 0 1208400 -597.87361 -597.87361 -1.6877556 -1.4010147 -1.2203092 -2.441943 -597.87361 0 1208500 -597.87361 -597.87361 -0.44436613 -0.71319962 -0.16697234 -0.45292642 -597.87361 0 1208537 -597.87361 -597.87361 0.08415161 0.090285187 0.086503684 0.075665959 -597.87361 0 Loop time of 0.899301 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.867019464 -597.873606951 -597.873606951 Force two-norm initial, final = 2.43541 0.000250027 Force max component initial, final = 2.28193 0.000153084 Final line search alpha, max atom move = 1 0.000153084 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5527 | 0.5527 | 0.5527 | 0.0 | 61.46 Neigh | 0.23666 | 0.23666 | 0.23666 | 0.0 | 26.32 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 4.28 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.07089 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 220 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208537 -598.06655 -598.06655 -585.48332 308.59304 -378.03171 -1687.0113 -598.06655 0 1208600 -598.07673 -598.07673 16.544637 -8.0679488 58.230608 -0.52874925 -598.07673 0 1208700 -598.07708 -598.07708 2.0681066 1.5984461 2.8983014 1.7075722 -598.07708 0 1208800 -598.07709 -598.07709 -0.68770873 -0.29415099 0.29698625 -2.0659614 -598.07709 0 1208900 -598.07709 -598.07709 -0.065332082 -0.0016338088 -0.12646099 -0.06790145 -598.07709 0 1209000 -598.07709 -598.07709 -0.12191612 -0.090983829 -0.2967562 0.021991661 -598.07709 0 1209100 -598.07709 -598.07709 -0.011352392 0.26740857 -0.51170984 0.21024409 -598.07709 0 1209200 -598.07709 -598.07709 0.035575507 0.080920829 0.016796781 0.0090089099 -598.07709 0 1209300 -598.07709 -598.07709 0.016379178 0.020033875 0.034912853 -0.005809193 -598.07709 0 1209400 -598.07709 -598.07709 0.00029621316 -0.002911771 -0.0030054598 0.0068058702 -598.07709 0 1209500 -598.07709 -598.07709 4.7585476e-06 6.86934e-06 5.0781834e-06 2.3281195e-06 -598.07709 0 1209600 -598.07709 -598.07709 4.409707e-08 1.0286371e-06 6.230698e-07 -1.5194157e-06 -598.07709 0 1209676 -598.07709 -598.07709 -1.206983e-07 -3.5974624e-07 9.0918585e-08 -9.3267248e-08 -598.07709 0 Loop time of 2.11469 on 1 procs for 1139 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.066545227 -598.077091424 -598.077091424 Force two-norm initial, final = 3.06354 6.4959e-10 Force max component initial, final = 2.86057 6.09803e-10 Final line search alpha, max atom move = 1 6.09803e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 76.12 Neigh | 0.23726 | 0.23726 | 0.23726 | 0.0 | 11.22 Comm | 0.076377 | 0.076377 | 0.076377 | 0.0 | 3.61 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.06 Other | | 0.1899 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 201 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209676 -598.30124 -598.30124 -671.13974 366.35662 -460.94736 -1918.8285 -598.30124 0 1209700 -598.3139 -598.3139 -166.03239 -274.01416 -82.771715 -141.31129 -598.3139 0 1209800 -598.31546 -598.31546 0.032845178 -1.1890778 -2.1981961 3.4858095 -598.31546 0 1209900 -598.3155 -598.3155 -2.0829236 -4.2008015 -0.39215851 -1.6558107 -598.3155 0 1210000 -598.3155 -598.3155 -1.7261337 0.34595144 -2.4439073 -3.0804451 -598.3155 0 1210100 -598.3155 -598.3155 0.10399225 -0.37243638 0.49441397 0.18999916 -598.3155 0 1210200 -598.3155 -598.3155 -0.1385984 -0.21414916 -0.11319841 -0.088447622 -598.3155 0 1210300 -598.3155 -598.3155 -0.11035814 -0.20727592 -0.36772565 0.24392714 -598.3155 0 1210400 -598.3155 -598.3155 0.0064690969 -0.00075242158 0.0037805857 0.016379127 -598.3155 0 1210500 -598.3155 -598.3155 -8.5546323e-06 -1.1232199e-05 -5.8819236e-06 -8.5497742e-06 -598.3155 0 1210600 -598.3155 -598.3155 6.6050278e-09 3.1602164e-09 1.0968145e-08 5.6867223e-09 -598.3155 0 1210658 -598.3155 -598.3155 4.357231e-09 9.7533108e-09 6.3807693e-09 -3.0623871e-09 -598.3155 0 Loop time of 2.05124 on 1 procs for 982 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.301239568 -598.315502073 -598.315502073 Force two-norm initial, final = 3.50302 2.81241e-11 Force max component initial, final = 3.25281 1.65274e-11 Final line search alpha, max atom move = 1 1.65274e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5953 | 1.5953 | 1.5953 | 0.0 | 77.77 Neigh | 0.18316 | 0.18316 | 0.18316 | 0.0 | 8.93 Comm | 0.070742 | 0.070742 | 0.070742 | 0.0 | 3.45 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.06 Other | | 0.2006 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52215 ave 52215 max 52215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52215 Ave neighs/atom = 450.129 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210658 -598.55578 -598.55578 -711.44581 445.38038 -531.48643 -2048.2314 -598.55578 0 1210700 -598.57087 -598.57087 47.819739 274.85868 -28.802919 -102.59654 -598.57087 0 1210800 -598.572 -598.572 52.307703 15.731625 122.52373 18.667757 -598.572 0 1210900 -598.57206 -598.57206 -5.534926 -4.3005182 -5.0347409 -7.269519 -598.57206 0 1211000 -598.57206 -598.57206 -1.1879228 -5.1926674 3.634973 -2.0060739 -598.57206 0 1211100 -598.57206 -598.57206 -0.069860166 -0.053550803 -0.085875363 -0.070154331 -598.57206 0 1211103 -598.57206 -598.57206 -0.050144306 -0.031416919 -0.019183029 -0.099832968 -598.57206 0 Loop time of 1.10523 on 1 procs for 445 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.555782055 -598.572062094 -598.572062094 Force two-norm initial, final = 3.77101 0.000232406 Force max component initial, final = 3.47116 0.000169198 Final line search alpha, max atom move = 1 0.000169198 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69268 | 0.69268 | 0.69268 | 0.0 | 62.67 Neigh | 0.27919 | 0.27919 | 0.27919 | 0.0 | 25.26 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 3.96 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.05 Other | | 0.0889 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 207 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211103 -598.80252 -598.80252 -659.91828 522.93063 -587.72593 -1914.9595 -598.80252 0 1211200 -598.81706 -598.81706 14.94971 36.5289 0.72799816 7.5922311 -598.81706 0 1211300 -598.81732 -598.81732 0.87913452 0.77818687 0.74945576 1.1097609 -598.81732 0 1211400 -598.81733 -598.81733 0.047835526 0.38192749 0.37769436 -0.61611527 -598.81733 0 1211500 -598.81733 -598.81733 0.84286911 0.41021008 1.3539006 0.76449666 -598.81733 0 1211600 -598.81733 -598.81733 0.033277226 0.046547492 0.068640186 -0.015355998 -598.81733 0 1211700 -598.81733 -598.81733 0.024938993 0.027015099 0.081875304 -0.034073424 -598.81733 0 1211800 -598.81733 -598.81733 0.0022316221 0.0030095736 0.0059052309 -0.0022199381 -598.81733 0 1211874 -598.81733 -598.81733 9.6868119e-06 -3.9790507e-05 -3.5881279e-05 0.00010473222 -598.81733 0 Loop time of 1.88502 on 1 procs for 771 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.802516938 -598.817325273 -598.817325273 Force two-norm initial, final = 3.60899 2.04704e-07 Force max component initial, final = 3.24431 1.77448e-07 Final line search alpha, max atom move = 1 1.77448e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.421 | 1.421 | 1.421 | 0.0 | 75.38 Neigh | 0.19068 | 0.19068 | 0.19068 | 0.0 | 10.12 Comm | 0.072927 | 0.072927 | 0.072927 | 0.0 | 3.87 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.05 Other | | 0.1993 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 157 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211874 -598.99889 -598.99889 -525.87686 565.58206 -623.05997 -1520.1527 -598.99889 0 1211900 -599.00677 -599.00677 15.972111 -4.2842358 220.06459 -167.86402 -599.00677 0 1212000 -599.008 -599.008 15.13086 -1.4788748 21.927937 24.943516 -599.008 0 1212100 -599.00807 -599.00807 3.8998216 5.7971093 4.0200574 1.8822983 -599.00807 0 1212200 -599.00808 -599.00808 1.2984063 1.9356831 0.18067875 1.778857 -599.00808 0 1212300 -599.00808 -599.00808 -0.14269283 -0.13821909 -0.23643341 -0.053425996 -599.00808 0 1212400 -599.00808 -599.00808 -0.16449976 -0.081225534 -0.46041219 0.048138446 -599.00808 0 1212500 -599.00808 -599.00808 -0.10742442 -0.12998689 -0.22161104 0.029324678 -599.00808 0 1212600 -599.00808 -599.00808 0.0074199131 -0.12134655 0.16626916 -0.022662873 -599.00808 0 1212620 -599.00808 -599.00808 -0.024649475 0.20362092 -0.21364189 -0.063927456 -599.00808 0 Loop time of 1.38813 on 1 procs for 746 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.998887289 -599.008076248 -599.008076248 Force two-norm initial, final = 3.0185 0.00053701 Force max component initial, final = 2.57472 0.000361826 Final line search alpha, max atom move = 1 0.000361826 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 73.16 Neigh | 0.18866 | 0.18866 | 0.18866 | 0.0 | 13.59 Comm | 0.047808 | 0.047808 | 0.047808 | 0.0 | 3.44 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.1352 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212620 -599.08951 -599.08951 -227.33512 608.72247 -599.08078 -691.64704 -599.08951 0 1212700 -599.09151 -599.09151 3.6026943 3.0766265 4.2511338 3.4803225 -599.09151 0 1212800 -599.09154 -599.09154 0.41675732 2.6086632 -0.90218722 -0.45620401 -599.09154 0 1212900 -599.09154 -599.09154 -0.26336126 -0.042852153 0.11016001 -0.85739165 -599.09154 0 1213000 -599.09154 -599.09154 -0.009637585 0.0038036476 -0.023062575 -0.0096538281 -599.09154 0 1213100 -599.09154 -599.09154 -9.8631505e-06 -4.8107453e-05 -7.609994e-05 9.4617941e-05 -599.09154 0 1213112 -599.09154 -599.09154 -1.4075315e-07 1.1211097e-05 -9.79936e-06 -1.8339965e-06 -599.09154 0 Loop time of 0.917771 on 1 procs for 492 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.089509949 -599.091536133 -599.091536133 Force two-norm initial, final = 1.88629 2.96712e-08 Force max component initial, final = 1.17121 1.89791e-08 Final line search alpha, max atom move = 1 1.89791e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 74.49 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 12.32 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 3.85 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.05 Other | | 0.08512 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213112 -599.02405 -599.02405 204.04975 603.2307 -515.24419 524.16273 -599.02405 0 1213200 -599.02517 -599.02517 19.561334 -17.782535 53.363414 23.103123 -599.02517 0 1213300 -599.02518 -599.02518 1.405649 0.3677265 1.4667949 2.3824256 -599.02518 0 1213400 -599.02518 -599.02518 -0.091637051 -0.12370017 -0.033798129 -0.11741285 -599.02518 0 1213500 -599.02518 -599.02518 -0.018253435 -0.017842835 -0.027343528 -0.0095739435 -599.02518 0 Loop time of 0.754763 on 1 procs for 388 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.024051635 -599.025177236 -599.025177236 Force two-norm initial, final = 1.62684 7.42677e-05 Force max component initial, final = 1.0214 4.63087e-05 Final line search alpha, max atom move = 1 4.63087e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5439 | 0.5439 | 0.5439 | 0.0 | 72.06 Neigh | 0.11202 | 0.11202 | 0.11202 | 0.0 | 14.84 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 3.46 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.06 Other | | 0.07228 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213500 -598.78833 -598.78833 691.69453 534.80451 -381.74735 1922.0264 -598.78833 0 1213600 -598.80104 -598.80104 -11.947769 46.324033 -22.242185 -59.925156 -598.80104 0 1213700 -598.80116 -598.80116 -5.4997475 -9.8565392 4.2711941 -10.913898 -598.80116 0 1213800 -598.80117 -598.80117 -0.09606681 -0.088637012 -0.047799845 -0.15176357 -598.80117 0 1213900 -598.80117 -598.80117 -0.015580052 -0.054199865 -0.011977264 0.019436972 -598.80117 0 1214000 -598.80117 -598.80117 -8.5709673e-06 -0.005911621 -3.0706396e-05 0.0059166145 -598.80117 0 1214100 -598.80117 -598.80117 0.00031813286 0.00016982036 0.00032912407 0.00045545415 -598.80117 0 1214186 -598.80117 -598.80117 -8.2085505e-06 5.0574028e-05 -5.0503618e-06 -7.0149317e-05 -598.80117 0 Loop time of 1.29635 on 1 procs for 686 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.788330536 -598.801166132 -598.801166132 Force two-norm initial, final = 3.5443 1.47957e-07 Force max component initial, final = 3.25465 1.1878e-07 Final line search alpha, max atom move = 1 1.1878e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 77.64 Neigh | 0.1148 | 0.1148 | 0.1148 | 0.0 | 8.86 Comm | 0.046077 | 0.046077 | 0.046077 | 0.0 | 3.55 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.128 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214186 -598.42027 -598.42027 1121.3599 420.2286 -229.00237 3172.8534 -598.42027 0 1214200 -598.44719 -598.44719 -521.1779 244.02038 -1308.7053 -498.84879 -598.44719 0 1214300 -598.45285 -598.45285 -10.623312 11.785193 -83.22959 39.57446 -598.45285 0 1214400 -598.453 -598.453 -3.7233982 -4.5163793 -2.4958107 -4.1580046 -598.453 0 1214500 -598.45301 -598.45301 1.0024747 -1.1672086 1.7030133 2.4716195 -598.45301 0 1214600 -598.45302 -598.45302 1.9707929 2.283549 1.6878242 1.9410054 -598.45302 0 1214700 -598.45302 -598.45302 0.017202247 0.1209219 -0.22460454 0.15528938 -598.45302 0 1214800 -598.45302 -598.45302 -0.030999357 -0.030459297 -0.1129394 0.050400624 -598.45302 0 1214900 -598.45302 -598.45302 0.11323097 0.076231041 0.13628704 0.12717481 -598.45302 0 1215000 -598.45302 -598.45302 -0.020346346 -0.00017695025 -0.03072351 -0.030138579 -598.45302 0 1215009 -598.45302 -598.45302 -0.20939341 -0.19718928 -0.17716066 -0.25383029 -598.45302 0 Loop time of 2.11072 on 1 procs for 823 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.420274097 -598.453015469 -598.453015469 Force two-norm initial, final = 5.6114 0.000626188 Force max component initial, final = 5.37407 0.000429891 Final line search alpha, max atom move = 1 0.000429891 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 68.04 Neigh | 0.33244 | 0.33244 | 0.33244 | 0.0 | 15.75 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 5.01 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.04 Other | | 0.2352 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52234 ave 52234 max 52234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52234 Ave neighs/atom = 450.293 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215009 -597.98609 -597.98609 1370.6339 235.53341 -121.97634 3998.3447 -597.98609 0 1215100 -598.03502 -598.03502 10.274793 7.6199922 -10.142036 33.346423 -598.03502 0 1215200 -598.03537 -598.03537 2.8433533 0.87500878 1.8321854 5.8228659 -598.03537 0 1215300 -598.03538 -598.03538 -0.87514561 -1.3797637 -2.0034819 0.75780875 -598.03538 0 1215400 -598.03538 -598.03538 0.15220205 0.052307655 0.080938855 0.32335965 -598.03538 0 1215500 -598.03538 -598.03538 0.07104026 0.16712301 -0.058066136 0.10406391 -598.03538 0 1215600 -598.03538 -598.03538 0.0100073 -0.005310048 0.01134378 0.023988167 -598.03538 0 1215621 -598.03538 -598.03538 -0.023444588 -0.079714562 0.0040071235 0.0053736734 -598.03538 0 Loop time of 1.08277 on 1 procs for 612 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.986093402 -598.035381845 -598.035381845 Force two-norm initial, final = 7.00794 0.000155882 Force max component initial, final = 6.77499 0.000135155 Final line search alpha, max atom move = 1 0.000135155 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75972 | 0.75972 | 0.75972 | 0.0 | 70.16 Neigh | 0.1894 | 0.1894 | 0.1894 | 0.0 | 17.49 Comm | 0.043103 | 0.043103 | 0.043103 | 0.0 | 3.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.06 Other | | 0.08978 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215621 -597.54301 -597.54301 1453.5272 70.072696 -21.422517 4311.9314 -597.54301 0 1215700 -597.59788 -597.59788 144.81661 135.41739 226.64915 72.383309 -597.59788 0 1215800 -597.59889 -597.59889 8.0598704 3.3071005 2.2337893 18.638722 -597.59889 0 1215900 -597.5989 -597.5989 1.4256509 1.8839231 0.043620736 2.3494089 -597.5989 0 1216000 -597.59891 -597.59891 0.72802867 -1.3923521 -1.7897297 5.3661678 -597.59891 0 1216100 -597.59891 -597.59891 -0.19010527 -0.27972798 -0.13391666 -0.15667116 -597.59891 0 1216200 -597.59891 -597.59891 -0.069377822 -0.070100185 -0.12313592 -0.014897363 -597.59891 0 1216260 -597.59891 -597.59891 -0.054412186 -0.095280972 -0.0060107314 -0.061944855 -597.59891 0 Loop time of 1.79917 on 1 procs for 639 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.543006737 -597.59890646 -597.59890646 Force two-norm initial, final = 7.54263 0.000206389 Force max component initial, final = 7.31002 0.000161639 Final line search alpha, max atom move = 1 0.000161639 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 67.58 Neigh | 0.36328 | 0.36328 | 0.36328 | 0.0 | 20.19 Comm | 0.070155 | 0.070155 | 0.070155 | 0.0 | 3.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.04 Other | | 0.149 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 199 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216260 -597.12529 -597.12529 1417.7697 -48.928721 30.167314 4272.0706 -597.12529 0 1216300 -597.17585 -597.17585 3.7234448 -17.015838 95.297373 -67.111201 -597.17585 0 1216400 -597.17901 -597.17901 -13.061307 -19.096899 -26.401835 6.3148131 -597.17901 0 1216500 -597.17905 -597.17905 0.78507283 7.4555048 -3.1148418 -1.9854444 -597.17905 0 1216600 -597.17906 -597.17906 1.2523663 0.031107455 2.3188213 1.40717 -597.17906 0 1216700 -597.17906 -597.17906 -0.79464358 -1.6555523 -0.58365018 -0.14472828 -597.17906 0 1216800 -597.17906 -597.17906 -0.062030083 -0.065708699 0.023639416 -0.14402097 -597.17906 0 1216900 -597.17906 -597.17906 -0.14291136 -0.17337967 -0.094936577 -0.16041782 -597.17906 0 1217000 -597.17906 -597.17906 -0.013365296 -0.059767968 -0.014159977 0.033832058 -597.17906 0 1217100 -597.17906 -597.17906 0.0017371904 0.0013359157 -0.00023600194 0.0041116575 -597.17906 0 1217200 -597.17906 -597.17906 -0.00083332352 0.0011807948 0.0018548245 -0.0055355898 -597.17906 0 1217300 -597.17906 -597.17906 -1.0473669e-05 -2.3720328e-05 -8.8686817e-05 8.0986137e-05 -597.17906 0 1217393 -597.17906 -597.17906 1.4987114e-07 1.73214e-07 1.2539484e-07 1.5100459e-07 -597.17906 0 Loop time of 2.13985 on 1 procs for 1133 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.125293343 -597.179060375 -597.179060375 Force two-norm initial, final = 7.46966 5.06041e-10 Force max component initial, final = 7.24643 2.94008e-10 Final line search alpha, max atom move = 1 2.94008e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5997 | 1.5997 | 1.5997 | 0.0 | 74.76 Neigh | 0.27242 | 0.27242 | 0.27242 | 0.0 | 12.73 Comm | 0.074104 | 0.074104 | 0.074104 | 0.0 | 3.46 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.06 Other | | 0.1921 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 226 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217393 -596.74913 -596.74913 1308.7273 -132.79101 57.655601 4001.3174 -596.74913 0 1217400 -596.78008 -596.78008 109.2976 88.03213 152.1774 87.683256 -596.78008 0 1217500 -596.7954 -596.7954 -138.90769 -65.241542 -151.26518 -200.21635 -596.7954 0 1217600 -596.79571 -596.79571 -6.0434916 0.11919877 -46.108206 27.858533 -596.79571 0 1217700 -596.79572 -596.79572 -5.0535236 3.0994209 -7.034828 -11.225164 -596.79572 0 1217800 -596.79572 -596.79572 -0.25445516 -0.16142556 -0.18788202 -0.4140579 -596.79572 0 1217900 -596.79572 -596.79572 0.21194401 0.24480099 0.25191796 0.13911307 -596.79572 0 1218000 -596.79572 -596.79572 -0.13641246 -0.23788145 -0.16674399 -0.0046119408 -596.79572 0 1218100 -596.79572 -596.79572 -0.20497363 -0.30235173 0.33182052 -0.64438967 -596.79572 0 1218200 -596.79572 -596.79572 -0.011452711 -0.010620333 -0.014259904 -0.0094778969 -596.79572 0 1218300 -596.79572 -596.79572 -0.00085054118 -0.0018064851 -0.0016951793 0.00095004085 -596.79572 0 1218400 -596.79572 -596.79572 9.3159179e-08 -3.2995681e-07 -6.5908745e-07 1.2685218e-06 -596.79572 0 1218432 -596.79572 -596.79572 -1.7779686e-08 1.4414083e-07 2.8120073e-07 -4.7868062e-07 -596.79572 0 Loop time of 2.12748 on 1 procs for 1039 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.749126152 -596.79572494 -596.79572494 Force two-norm initial, final = 6.9962 2.4119e-09 Force max component initial, final = 6.79096 8.1238e-10 Final line search alpha, max atom move = 1 8.1238e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 74.29 Neigh | 0.24401 | 0.24401 | 0.24401 | 0.0 | 11.47 Comm | 0.071144 | 0.071144 | 0.071144 | 0.0 | 3.34 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.06 Other | | 0.2304 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218432 -596.89891 -596.89891 -312.96615 -73.025424 103.23337 -969.1064 -596.89891 0 1218500 -596.90214 -596.90214 -61.724435 -147.11555 -57.749974 19.692217 -596.90214 0 1218600 -596.90224 -596.90224 -1.1535066 -5.2096488 3.3082459 -1.559117 -596.90224 0 1218700 -596.90224 -596.90224 -0.21747373 -0.13777446 -0.45244498 -0.06220174 -596.90224 0 1218800 -596.90224 -596.90224 -0.028388506 -0.025120941 -0.049049473 -0.010995103 -596.90224 0 1218900 -596.90224 -596.90224 -0.05010621 -0.0063207034 -0.041278263 -0.10271966 -596.90224 0 1219000 -596.90224 -596.90224 -0.0114287 0.0020927908 0.0042263108 -0.040605201 -596.90224 0 1219038 -596.90224 -596.90224 0.0087563471 -0.0021363579 -0.0025633389 0.030968738 -596.90224 0 Loop time of 1.45456 on 1 procs for 606 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.898908998 -596.9022426 -596.9022426 Force two-norm initial, final = 1.70805 5.31194e-05 Force max component initial, final = 1.64564 5.25885e-05 Final line search alpha, max atom move = 1 5.25885e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 69.75 Neigh | 0.219 | 0.219 | 0.219 | 0.0 | 15.06 Comm | 0.06958 | 0.06958 | 0.06958 | 0.0 | 4.78 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.1506 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219038 -596.52909 -596.52909 1166.9489 -172.58751 90.796757 3582.6373 -596.52909 0 1219100 -596.56494 -596.56494 137.55846 9.3075998 194.46851 208.89926 -596.56494 0 1219200 -596.56587 -596.56587 -8.1513228 -10.425634 18.58696 -32.615294 -596.56587 0 1219300 -596.56594 -596.56594 1.3912209 -0.21769233 -1.907627 6.2989821 -596.56594 0 1219400 -596.56594 -596.56594 0.64127715 -0.13703293 -0.81089006 2.8717544 -596.56594 0 1219500 -596.56594 -596.56594 -0.43782992 -1.0477487 0.30024367 -0.56598471 -596.56594 0 1219600 -596.56594 -596.56594 0.1116102 0.097163594 0.021162407 0.21650458 -596.56594 0 1219700 -596.56594 -596.56594 -0.029650858 -0.066154268 0.0026592961 -0.025457603 -596.56594 0 1219800 -596.56594 -596.56594 0.0025625678 0.014652252 0.0028045442 -0.0097690933 -596.56594 0 1219900 -596.56594 -596.56594 -7.277488e-05 -0.00020189286 -0.00051180125 0.00049536947 -596.56594 0 1220000 -596.56594 -596.56594 3.4786057e-07 3.3558865e-06 1.4739062e-06 -3.7862109e-06 -596.56594 0 1220100 -596.56594 -596.56594 -2.0195334e-08 -6.8705892e-08 3.4517534e-08 -2.6397644e-08 -596.56594 0 1220106 -596.56594 -596.56594 -7.347596e-09 -1.9118383e-08 -6.6845028e-09 3.7600981e-09 -596.56594 0 Loop time of 2.56746 on 1 procs for 1068 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.529087157 -596.565943503 -596.565943503 Force two-norm initial, final = 6.26433 4.67325e-11 Force max component initial, final = 6.08274 3.24783e-11 Final line search alpha, max atom move = 1 3.24783e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8877 | 1.8877 | 1.8877 | 0.0 | 73.52 Neigh | 0.4189 | 0.4189 | 0.4189 | 0.0 | 16.32 Comm | 0.079647 | 0.079647 | 0.079647 | 0.0 | 3.10 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.04 Other | | 0.1799 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 207 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220106 -596.25056 -596.25056 974.71128 -215.01123 86.398307 3052.7467 -596.25056 0 1220200 -596.27776 -596.27776 -11.317849 -13.319042 -17.300665 -3.3338407 -596.27776 0 1220300 -596.27807 -596.27807 1.4896618 11.836143 5.4059638 -12.773121 -596.27807 0 1220400 -596.27808 -596.27808 -0.75582074 -1.8948661 -0.69801737 0.32542125 -596.27808 0 1220500 -596.27808 -596.27808 -0.14351967 -0.067110879 -0.17941266 -0.18403547 -596.27808 0 1220600 -596.27808 -596.27808 0.089764911 0.058326101 -0.039212895 0.25018153 -596.27808 0 1220700 -596.27808 -596.27808 0.021829325 -0.012053845 0.0024885435 0.075053276 -596.27808 0 1220757 -596.27808 -596.27808 -0.0081229055 -0.012751183 -0.015421931 0.0038043972 -596.27808 0 Loop time of 1.24137 on 1 procs for 651 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.250560885 -596.2780809 -596.2780809 Force two-norm initial, final = 5.34824 4.3561e-05 Force max component initial, final = 5.18563 2.62069e-05 Final line search alpha, max atom move = 1 2.62069e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88708 | 0.88708 | 0.88708 | 0.0 | 71.46 Neigh | 0.20396 | 0.20396 | 0.20396 | 0.0 | 16.43 Comm | 0.046238 | 0.046238 | 0.046238 | 0.0 | 3.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.1033 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220757 -596.01966 -596.01966 798.89548 -212.09132 64.419638 2544.3581 -596.01966 0 1220800 -596.03804 -596.03804 43.999865 -27.46077 126.12588 33.334488 -596.03804 0 1220900 -596.03895 -596.03895 72.973588 53.207411 55.566082 110.14727 -596.03895 0 1221000 -596.03906 -596.03906 -4.3508194 9.3828281 -16.761568 -5.6737181 -596.03906 0 1221100 -596.03906 -596.03906 0.68185873 -2.4019574 0.62042273 3.8271108 -596.03906 0 1221200 -596.03906 -596.03906 -0.16595533 -0.15020938 -0.093679038 -0.25397758 -596.03906 0 1221300 -596.03906 -596.03906 -0.0090225675 -0.040155363 0.011820068 0.0012675923 -596.03906 0 1221400 -596.03906 -596.03906 0.0013774165 0.0055628371 -0.0088185842 0.0073879965 -596.03906 0 1221408 -596.03906 -596.03906 -0.008683445 0.000308428 -0.054500113 0.02814135 -596.03906 0 Loop time of 1.16497 on 1 procs for 651 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.019658439 -596.039061661 -596.039061661 Force two-norm initial, final = 4.46138 0.000105005 Force max component initial, final = 4.3239 9.26483e-05 Final line search alpha, max atom move = 1 9.26483e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81601 | 0.81601 | 0.81601 | 0.0 | 70.05 Neigh | 0.20657 | 0.20657 | 0.20657 | 0.0 | 17.73 Comm | 0.045922 | 0.045922 | 0.045922 | 0.0 | 3.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.09561 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221408 -595.83547 -595.83547 636.63864 -186.10674 58.014357 2038.0083 -595.83547 0 1221500 -595.84792 -595.84792 -4.3404365 -9.3156828 0.8421804 -4.547807 -595.84792 0 1221600 -595.84805 -595.84805 -4.8804771 6.0639942 -6.2376696 -14.467756 -595.84805 0 1221700 -595.84806 -595.84806 -0.23080796 0.86794111 -2.1163522 0.55598721 -595.84806 0 1221800 -595.84806 -595.84806 0.51178213 0.61187647 0.14659427 0.77687566 -595.84806 0 1221878 -595.84806 -595.84806 0.00067664684 0.0023193429 0.00038017373 -0.00066957616 -595.84806 0 Loop time of 0.973735 on 1 procs for 470 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.835469423 -595.8480586 -595.8480586 Force two-norm initial, final = 3.57604 7.19556e-06 Force max component initial, final = 3.46467 3.94425e-06 Final line search alpha, max atom move = 1 3.94425e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6518 | 0.6518 | 0.6518 | 0.0 | 66.94 Neigh | 0.2136 | 0.2136 | 0.2136 | 0.0 | 21.94 Comm | 0.0353 | 0.0353 | 0.0353 | 0.0 | 3.63 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.05 Other | | 0.07248 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221878 -595.69614 -595.69614 485.80272 -143.47361 51.097675 1549.7841 -595.69614 0 1221900 -595.70259 -595.70259 -51.640232 -0.14235343 -104.00547 -50.772877 -595.70259 0 1222000 -595.70347 -595.70347 -11.544844 -21.690298 6.8187652 -19.762999 -595.70347 0 1222100 -595.70347 -595.70347 -0.13564167 -0.23420129 -0.26365839 0.090934684 -595.70347 0 1222200 -595.70347 -595.70347 -0.54226922 0.66921389 0.4641074 -2.7601289 -595.70347 0 1222300 -595.70347 -595.70347 0.2183492 0.47241136 0.27409715 -0.09146092 -595.70347 0 1222400 -595.70347 -595.70347 0.0014664067 -0.012369343 -0.042347417 0.05911598 -595.70347 0 1222500 -595.70347 -595.70347 -0.005510327 -0.058341084 0.028849707 0.012960396 -595.70347 0 1222600 -595.70347 -595.70347 3.6252833e-05 0.0019033812 -0.0041966006 0.0024019778 -595.70347 0 1222700 -595.70347 -595.70347 -4.326153e-05 -2.5004677e-05 -1.5614986e-05 -8.9164927e-05 -595.70347 0 1222726 -595.70347 -595.70347 1.2682721e-07 1.064876e-06 -1.845155e-05 1.7767155e-05 -595.70347 0 Loop time of 1.23609 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.696136935 -595.703474499 -595.703474499 Force two-norm initial, final = 2.71929 1.63392e-07 Force max component initial, final = 2.63546 4.63747e-08 Final line search alpha, max atom move = 1 4.63747e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96942 | 0.96942 | 0.96942 | 0.0 | 78.43 Neigh | 0.10837 | 0.10837 | 0.10837 | 0.0 | 8.77 Comm | 0.046188 | 0.046188 | 0.046188 | 0.0 | 3.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.1111 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222726 -595.60017 -595.60017 329.91406 -108.99421 31.625496 1067.1109 -595.60017 0 1222800 -595.60357 -595.60357 5.6191179 15.009566 2.353289 -0.50550128 -595.60357 0 1222900 -595.60369 -595.60369 -4.4366105 -0.38451508 -7.6609782 -5.2643383 -595.60369 0 1223000 -595.60369 -595.60369 -3.2798414 -1.7391277 -3.9710915 -4.129305 -595.60369 0 1223100 -595.60369 -595.60369 -0.0051863847 0.028950755 -0.018612023 -0.025897886 -595.60369 0 1223200 -595.60369 -595.60369 0.0044946637 0.0030582717 0.01072673 -0.00030101056 -595.60369 0 1223212 -595.60369 -595.60369 0.00014370013 0.0005668042 0.00030732154 -0.00044302535 -595.60369 0 Loop time of 0.772739 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.600166395 -595.603689249 -595.603689249 Force two-norm initial, final = 1.87354 1.71284e-06 Force max component initial, final = 1.81508 9.64267e-07 Final line search alpha, max atom move = 1 9.64267e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55079 | 0.55079 | 0.55079 | 0.0 | 71.28 Neigh | 0.12707 | 0.12707 | 0.12707 | 0.0 | 16.44 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 3.99 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.06 Other | | 0.06351 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 139 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223212 -595.54619 -595.54619 188.84523 -49.763381 14.995742 601.30332 -595.54619 0 1223300 -595.54729 -595.54729 -61.450396 -27.361326 -57.643759 -99.346104 -595.54729 0 1223400 -595.54732 -595.54732 -0.84447784 -0.39120962 -0.10716789 -2.035056 -595.54732 0 1223500 -595.54732 -595.54732 -0.41773542 0.15122393 -1.1015802 -0.30284998 -595.54732 0 1223600 -595.54732 -595.54732 -0.019946388 -0.044467484 0.046286391 -0.061658072 -595.54732 0 1223700 -595.54732 -595.54732 0.0026595632 0.009656785 0.033451529 -0.035129624 -595.54732 0 1223800 -595.54732 -595.54732 -0.0002161224 -0.0061538473 -0.02500171 0.03050719 -595.54732 0 1223900 -595.54732 -595.54732 -0.0015622552 0.00040513572 0.0012539881 -0.0063458895 -595.54732 0 1224000 -595.54732 -595.54732 -0.0064801314 -0.011166639 -0.0021093518 -0.0061644038 -595.54732 0 1224076 -595.54732 -595.54732 0.00025820298 0.00073680317 0.00029444216 -0.0002566364 -595.54732 0 Loop time of 1.27146 on 1 procs for 864 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.546190425 -595.547319844 -595.547319844 Force two-norm initial, final = 1.0535 1.42685e-06 Force max component initial, final = 1.02294 1.25358e-06 Final line search alpha, max atom move = 1 1.25358e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98863 | 0.98863 | 0.98863 | 0.0 | 77.75 Neigh | 0.12116 | 0.12116 | 0.12116 | 0.0 | 9.53 Comm | 0.047152 | 0.047152 | 0.047152 | 0.0 | 3.71 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.07 Other | | 0.1135 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224076 -595.534 -595.534 46.692847 -9.4933087 7.5113806 142.06047 -595.534 0 1224100 -595.53406 -595.53406 -3.6865792 -6.7557471 -4.532013 0.22802263 -595.53406 0 1224200 -595.53407 -595.53407 1.5947676 0.26588893 3.4236433 1.0947706 -595.53407 0 1224300 -595.53407 -595.53407 -0.5394928 -0.022765299 -0.98147005 -0.61424304 -595.53407 0 1224400 -595.53407 -595.53407 -0.048613696 -0.26062874 0.13152655 -0.016738895 -595.53407 0 1224500 -595.53407 -595.53407 -0.0021676236 -0.012248957 -0.0078984372 0.013644523 -595.53407 0 1224504 -595.53407 -595.53407 0.021663782 0.075471161 0.053322641 -0.063802455 -595.53407 0 Loop time of 0.618196 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.534003066 -595.534067927 -595.534067927 Force two-norm initial, final = 0.248972 0.000195945 Force max component initial, final = 0.241697 0.000128408 Final line search alpha, max atom move = 1 0.000128408 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49201 | 0.49201 | 0.49201 | 0.0 | 79.59 Neigh | 0.046829 | 0.046829 | 0.046829 | 0.0 | 7.58 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 3.64 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.07 Other | | 0.05629 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224504 -595.56316 -595.56316 -85.358533 34.526419 3.7036314 -294.30565 -595.56316 0 1224600 -595.56345 -595.56345 13.220926 6.4897373 10.637644 22.535397 -595.56345 0 1224700 -595.56345 -595.56345 2.2623067 1.8877881 5.8820479 -0.98291586 -595.56345 0 1224800 -595.56345 -595.56345 0.0099866537 0.048384237 0.0033914162 -0.021815692 -595.56345 0 1224900 -595.56345 -595.56345 -0.0164262 0.13396538 -0.16323235 -0.020011635 -595.56345 0 1225000 -595.56345 -595.56345 0.0013859418 0.0035130769 -0.00044318176 0.0010879303 -595.56345 0 1225023 -595.56345 -595.56345 -0.00012402915 -0.0040124116 0.001658781 0.0019815432 -595.56345 0 Loop time of 0.837131 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.563163705 -595.563451903 -595.563451903 Force two-norm initial, final = 0.517769 8.18447e-06 Force max component initial, final = 0.500735 6.82642e-06 Final line search alpha, max atom move = 1 6.82642e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59849 | 0.59849 | 0.59849 | 0.0 | 71.49 Neigh | 0.13521 | 0.13521 | 0.13521 | 0.0 | 16.15 Comm | 0.033327 | 0.033327 | 0.033327 | 0.0 | 3.98 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.06946 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225023 -595.63392 -595.63392 -217.21408 88.538192 -12.003501 -728.17692 -595.63392 0 1225100 -595.63563 -595.63563 29.40044 68.413117 33.517503 -13.729299 -595.63563 0 1225200 -595.63569 -595.63569 -0.18064353 -0.6597112 3.5894418 -3.4716612 -595.63569 0 1225300 -595.63569 -595.63569 -0.16690571 0.5648808 -0.7792339 -0.28636401 -595.63569 0 1225400 -595.63569 -595.63569 -0.053403597 -0.53675751 1.3939483 -1.0174016 -595.63569 0 1225500 -595.63569 -595.63569 -0.017578524 -0.036898658 -0.012877377 -0.0029595362 -595.63569 0 1225600 -595.63569 -595.63569 0.028054095 0.0019237913 0.043440838 0.038797656 -595.63569 0 1225700 -595.63569 -595.63569 -0.0010879707 -0.014514019 0.017440612 -0.0061905052 -595.63569 0 1225800 -595.63569 -595.63569 1.1177159e-06 8.1661875e-07 1.2079677e-05 -9.5431481e-06 -595.63569 0 1225888 -595.63569 -595.63569 4.0204585e-08 4.1455007e-08 6.4301962e-08 1.4856785e-08 -595.63569 0 Loop time of 1.39658 on 1 procs for 865 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.633924751 -595.635692996 -595.635692996 Force two-norm initial, final = 1.28087 2.44128e-10 Force max component initial, final = 1.23887 1.09388e-10 Final line search alpha, max atom move = 1 1.09388e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 74.38 Neigh | 0.17831 | 0.17831 | 0.17831 | 0.0 | 12.77 Comm | 0.054351 | 0.054351 | 0.054351 | 0.0 | 3.89 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1241 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225888 -595.74729 -595.74729 -361.47568 104.84531 -33.776873 -1155.4955 -595.74729 0 1225900 -595.75089 -595.75089 50.719279 84.806061 40.340151 27.011623 -595.75089 0 1226000 -595.75179 -595.75179 2.2404508 9.7225573 13.789679 -16.790884 -595.75179 0 1226100 -595.75181 -595.75181 -0.063701957 1.2336275 -0.36479256 -1.0599408 -595.75181 0 1226200 -595.75181 -595.75181 1.1450589 1.6632361 1.9199868 -0.14804613 -595.75181 0 1226300 -595.75181 -595.75181 -0.4796601 -0.23576282 -0.80989078 -0.3933267 -595.75181 0 1226400 -595.75181 -595.75181 0.00060377637 0.0049381337 0.045140203 -0.048267007 -595.75181 0 1226500 -595.75181 -595.75181 -0.043770225 -0.070988282 -0.026392621 -0.033929772 -595.75181 0 1226600 -595.75181 -595.75181 0.00055427311 -0.041361999 -0.028969554 0.071994372 -595.75181 0 1226660 -595.75181 -595.75181 0.00040781356 -0.00086258162 -0.0014613742 0.0035473965 -595.75181 0 Loop time of 1.13173 on 1 procs for 772 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.74728659 -595.75180792 -595.75180792 Force two-norm initial, final = 2.02653 7.81382e-06 Force max component initial, final = 1.96566 6.0346e-06 Final line search alpha, max atom move = 1 6.0346e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86675 | 0.86675 | 0.86675 | 0.0 | 76.59 Neigh | 0.12296 | 0.12296 | 0.12296 | 0.0 | 10.86 Comm | 0.043015 | 0.043015 | 0.043015 | 0.0 | 3.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Other | | 0.09808 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226660 -595.90463 -595.90463 -498.82481 126.00936 -52.696333 -1569.7874 -595.90463 0 1226700 -595.91249 -595.91249 25.590626 1.9649173 34.784319 40.022642 -595.91249 0 1226800 -595.91313 -595.91313 -29.489824 -14.43312 -50.947689 -23.088661 -595.91313 0 1226900 -595.91315 -595.91315 0.166926 0.43597557 -0.13461265 0.19941508 -595.91315 0 1227000 -595.91315 -595.91315 -1.1666401 -1.4850321 -1.0860334 -0.9288549 -595.91315 0 1227100 -595.91315 -595.91315 -0.008263314 -0.018963705 -0.0047633458 -0.0010628916 -595.91315 0 1227200 -595.91315 -595.91315 -0.0010381729 -0.00080700028 -0.001352715 -0.00095480332 -595.91315 0 1227300 -595.91315 -595.91315 -2.9393092e-05 -4.0376429e-05 -1.2140469e-05 -3.5662377e-05 -595.91315 0 1227367 -595.91315 -595.91315 -4.1038068e-08 -5.7439261e-07 8.3771237e-07 -3.8643396e-07 -595.91315 0 Loop time of 1.10774 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.904628967 -595.913149627 -595.913149627 Force two-norm initial, final = 2.75132 1.85726e-09 Force max component initial, final = 2.66992 1.42446e-09 Final line search alpha, max atom move = 1 1.42446e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.811 | 0.811 | 0.811 | 0.0 | 73.21 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 14.29 Comm | 0.043363 | 0.043363 | 0.043363 | 0.0 | 3.91 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.06 Other | | 0.09426 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227367 -596.10754 -596.10754 -623.56385 156.69453 -56.166152 -1971.2199 -596.10754 0 1227400 -596.11997 -596.11997 -9.6585089 -102.49982 -64.414294 137.93859 -596.11997 0 1227500 -596.12125 -596.12125 -13.145609 0.097207162 -0.25018347 -39.283851 -596.12125 0 1227600 -596.12127 -596.12127 0.01292067 -0.35098577 -1.3843729 1.7741207 -596.12127 0 1227700 -596.12127 -596.12127 0.82653315 2.1877436 -0.13079855 0.42265435 -596.12127 0 1227800 -596.12127 -596.12127 -0.24868845 0.23499798 0.36081833 -1.3418817 -596.12127 0 1227850 -596.12127 -596.12127 -0.0078054613 -0.098122821 0.079462315 -0.0047558781 -596.12127 0 Loop time of 0.896384 on 1 procs for 483 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.107539793 -596.121267629 -596.121267629 Force two-norm initial, final = 3.45444 0.000263443 Force max component initial, final = 3.35181 0.000166785 Final line search alpha, max atom move = 1 0.000166785 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60967 | 0.60967 | 0.60967 | 0.0 | 68.01 Neigh | 0.17742 | 0.17742 | 0.17742 | 0.0 | 19.79 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 4.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.07161 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227850 -596.35762 -596.35762 -754.7366 166.47233 -73.01658 -2357.6655 -596.35762 0 1227900 -596.377 -596.377 -51.532942 68.606103 -137.93036 -85.274565 -596.377 0 1228000 -596.37769 -596.37769 -3.6909198 -22.117899 18.385319 -7.34018 -596.37769 0 1228100 -596.37773 -596.37773 -0.95185195 7.0820445 -4.0534913 -5.884109 -596.37773 0 1228200 -596.37773 -596.37773 3.8454119 4.0479248 1.8887974 5.5995135 -596.37773 0 1228300 -596.37773 -596.37773 0.047736467 -0.13974786 0.73828714 -0.45532988 -596.37773 0 1228400 -596.37773 -596.37773 -0.0020489792 -0.022088468 -0.042953157 0.058894687 -596.37773 0 1228500 -596.37773 -596.37773 0.002710148 0.0026246463 0.0033480184 0.0021577793 -596.37773 0 1228600 -596.37773 -596.37773 7.4058513e-07 1.0777841e-06 6.6113775e-07 4.8283353e-07 -596.37773 0 1228700 -596.37773 -596.37773 5.5570874e-08 1.3619274e-07 3.9752012e-08 -9.2321298e-09 -596.37773 0 1228714 -596.37773 -596.37773 2.059825e-09 -6.3770868e-09 7.7112045e-10 1.1785441e-08 -596.37773 0 Loop time of 1.40434 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.357615567 -596.377731953 -596.377731953 Force two-norm initial, final = 4.12987 2.94983e-11 Force max component initial, final = 4.0076 2.00332e-11 Final line search alpha, max atom move = 1 2.00332e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 72.00 Neigh | 0.21862 | 0.21862 | 0.21862 | 0.0 | 15.57 Comm | 0.055383 | 0.055383 | 0.055383 | 0.0 | 3.94 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.1182 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228714 -596.65583 -596.65583 -875.35908 161.31931 -76.823546 -2710.573 -596.65583 0 1228800 -596.68279 -596.68279 123.00078 22.825089 73.305324 272.87193 -596.68279 0 1228900 -596.68311 -596.68311 -3.1649363 -19.206996 -5.1508155 14.863003 -596.68311 0 1229000 -596.68313 -596.68313 -2.3438145 -6.1552406 2.1758241 -3.0520269 -596.68313 0 1229100 -596.68313 -596.68313 1.0824072 2.0572614 1.3410438 -0.1510837 -596.68313 0 1229200 -596.68313 -596.68313 0.092161007 0.29205682 0.51919679 -0.53477059 -596.68313 0 1229300 -596.68313 -596.68313 -0.032551138 -0.024516669 -0.059373847 -0.013762898 -596.68313 0 1229400 -596.68313 -596.68313 -3.0580852e-05 -0.00054097774 0.00026917076 0.00018006442 -596.68313 0 1229500 -596.68313 -596.68313 3.7421658e-08 -1.665041e-08 -1.6010221e-08 1.449256e-07 -596.68313 0 1229561 -596.68313 -596.68313 4.4674054e-09 -5.5374486e-10 1.4729672e-08 -7.7371145e-10 -596.68313 0 Loop time of 1.34147 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.655829098 -596.683128478 -596.683128478 Force two-norm initial, final = 4.74572 2.69794e-11 Force max component initial, final = 4.60567 2.50179e-11 Final line search alpha, max atom move = 1 2.50179e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96694 | 0.96694 | 0.96694 | 0.0 | 72.08 Neigh | 0.21122 | 0.21122 | 0.21122 | 0.0 | 15.75 Comm | 0.05169 | 0.05169 | 0.05169 | 0.0 | 3.85 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.1106 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 Neighbor list builds = 226 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229561 -597.00072 -597.00072 -993.37364 139.52763 -72.376184 -3047.2723 -597.00072 0 1229600 -597.03271 -597.03271 36.083267 121.36945 -42.385151 29.265499 -597.03271 0 1229700 -597.03567 -597.03567 8.7138019 5.9725562 21.627273 -1.4584234 -597.03567 0 1229800 -597.03574 -597.03574 -1.730862 7.4982657 -18.875712 6.1848607 -597.03574 0 1229900 -597.03575 -597.03575 -1.1927244 -1.3586414 0.30312371 -2.5226555 -597.03575 0 1230000 -597.03575 -597.03575 -0.63141584 -0.49023372 -0.4239312 -0.98008259 -597.03575 0 1230100 -597.03575 -597.03575 -0.092305529 -0.18367695 0.16192919 -0.25516883 -597.03575 0 1230200 -597.03575 -597.03575 0.00031929842 0.0015373489 -0.00071818549 0.0001387319 -597.03575 0 1230296 -597.03575 -597.03575 3.085455e-05 7.1357137e-05 7.1315692e-05 -5.0109179e-05 -597.03575 0 Loop time of 1.19408 on 1 procs for 735 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.000718751 -597.035747793 -597.035747793 Force two-norm initial, final = 5.32982 1.92487e-07 Force max component initial, final = 5.17542 1.2112e-07 Final line search alpha, max atom move = 1 1.2112e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87031 | 0.87031 | 0.87031 | 0.0 | 72.89 Neigh | 0.17658 | 0.17658 | 0.17658 | 0.0 | 14.79 Comm | 0.045478 | 0.045478 | 0.045478 | 0.0 | 3.81 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.1008 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230296 -597.38676 -597.38676 -1077.8504 97.760506 -63.046889 -3268.2649 -597.38676 0 1230300 -597.40856 -597.40856 451.89648 1526.3608 2448.0646 -2618.736 -597.40856 0 1230400 -597.42762 -597.42762 31.200691 28.636818 30.0715 34.893755 -597.42762 0 1230500 -597.42798 -597.42798 -12.768557 -50.80014 -29.230825 41.725295 -597.42798 0 1230600 -597.42801 -597.42801 0.95325085 -1.7443174 2.6320989 1.9719711 -597.42801 0 1230700 -597.42802 -597.42802 1.7799664 1.8588879 2.4695097 1.0115016 -597.42802 0 1230800 -597.42802 -597.42802 -0.75926816 0.10336751 -1.6099148 -0.77125716 -597.42802 0 1230900 -597.42802 -597.42802 -0.25007053 -0.35056021 0.098813755 -0.49846514 -597.42802 0 1231000 -597.42802 -597.42802 -0.099334777 -0.89900594 -0.27297302 0.87397463 -597.42802 0 1231100 -597.42802 -597.42802 0.0049245822 0.0063677107 0.0022723569 0.0061336791 -597.42802 0 1231200 -597.42802 -597.42802 -0.0012028408 -1.2871064e-05 -0.0010109405 -0.0025847108 -597.42802 0 1231252 -597.42802 -597.42802 -1.6023972e-05 2.5108446e-05 -1.8705419e-05 -5.4474943e-05 -597.42802 0 Loop time of 1.63574 on 1 procs for 956 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.386762061 -597.428017392 -597.428017392 Force two-norm initial, final = 5.71511 3.97532e-07 Force max component initial, final = 5.54794 9.24761e-08 Final line search alpha, max atom move = 1 9.24761e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2034 | 1.2034 | 1.2034 | 0.0 | 73.57 Neigh | 0.22047 | 0.22047 | 0.22047 | 0.0 | 13.48 Comm | 0.063154 | 0.063154 | 0.063154 | 0.0 | 3.86 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1474 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 Neighbor list builds = 225 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231252 -597.79879 -597.79879 -1116.0334 35.600615 -26.22047 -3357.4803 -597.79879 0 1231300 -597.84132 -597.84132 -58.008581 -192.88976 69.250819 -50.386805 -597.84132 0 1231400 -597.84311 -597.84311 29.719627 101.22164 31.79873 -43.861494 -597.84311 0 1231500 -597.84331 -597.84331 2.0305393 0.68237912 3.9316049 1.477634 -597.84331 0 1231600 -597.84331 -597.84331 0.16979191 0.85123013 -0.082264768 -0.25958963 -597.84331 0 1231700 -597.84331 -597.84331 -0.14204863 -0.058764964 -0.13971672 -0.22766422 -597.84331 0 1231800 -597.84331 -597.84331 0.18736658 0.29099192 0.29425875 -0.023150925 -597.84331 0 1231900 -597.84331 -597.84331 0.10952172 0.050005381 -0.048635183 0.32719498 -597.84331 0 1232000 -597.84331 -597.84331 -0.0098711931 -0.0080384513 -0.011697457 -0.009877671 -597.84331 0 1232100 -597.84331 -597.84331 -0.00022275969 -0.0045339821 0.003917713 -5.2009906e-05 -597.84331 0 1232200 -597.84331 -597.84331 -7.52182e-05 -9.5134264e-05 -0.0001437608 1.324047e-05 -597.84331 0 1232243 -597.84331 -597.84331 8.5811777e-08 -2.0080845e-06 1.9199836e-06 3.4553623e-07 -597.84331 0 Loop time of 1.64116 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.798790975 -597.843313122 -597.843313122 Force two-norm initial, final = 5.87016 5.10246e-09 Force max component initial, final = 5.69635 3.40471e-09 Final line search alpha, max atom move = 1 3.40471e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 75.01 Neigh | 0.19618 | 0.19618 | 0.19618 | 0.0 | 11.95 Comm | 0.063201 | 0.063201 | 0.063201 | 0.0 | 3.85 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.06 Other | | 0.1495 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232243 -598.21038 -598.21038 -1102.9681 -74.031977 9.8495632 -3244.7218 -598.21038 0 1232300 -598.25059 -598.25059 -76.891421 -346.04907 -62.137109 177.51192 -598.25059 0 1232400 -598.2522 -598.2522 -5.0851772 -1.4740553 -10.581979 -3.1994971 -598.2522 0 1232500 -598.25232 -598.25232 -2.1474758 3.4668127 1.1363722 -11.045612 -598.25232 0 1232600 -598.25232 -598.25232 -2.8908937 -5.8994302 -2.3502571 -0.4229937 -598.25232 0 1232700 -598.25233 -598.25233 0.075766054 0.032589521 0.24859404 -0.053885401 -598.25233 0 1232800 -598.25233 -598.25233 0.19988681 0.58974412 -0.051287005 0.061203303 -598.25233 0 1232900 -598.25233 -598.25233 0.24710655 -0.15849659 0.44918788 0.45062837 -598.25233 0 1233000 -598.25233 -598.25233 0.013686136 0.1741882 -0.039978968 -0.093150828 -598.25233 0 1233100 -598.25233 -598.25233 0.031284191 -0.021775679 0.12240217 -0.0067739211 -598.25233 0 1233200 -598.25233 -598.25233 -0.036419317 0.3062148 -0.3476868 -0.067785942 -598.25233 0 1233300 -598.25233 -598.25233 0.02216275 0.017797072 0.018905585 0.029785591 -598.25233 0 1233400 -598.25233 -598.25233 8.5719718e-06 -1.2271853e-05 3.4465374e-05 3.5223945e-06 -598.25233 0 1233500 -598.25233 -598.25233 1.3082066e-07 1.8695557e-07 1.2275128e-07 8.2755129e-08 -598.25233 0 1233572 -598.25233 -598.25233 -3.7731201e-09 -3.6063957e-10 -4.8474044e-09 -6.1113163e-09 -598.25233 0 Loop time of 2.16653 on 1 procs for 1329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.21038449 -598.252325672 -598.252325672 Force two-norm initial, final = 5.67492 2.15409e-11 Force max component initial, final = 5.50209 1.03638e-11 Final line search alpha, max atom move = 1 1.03638e-11 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6659 | 1.6659 | 1.6659 | 0.0 | 76.89 Neigh | 0.21411 | 0.21411 | 0.21411 | 0.0 | 9.88 Comm | 0.081803 | 0.081803 | 0.081803 | 0.0 | 3.78 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.06 Other | | 0.2031 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233572 -598.57805 -598.57805 -978.23619 -209.80588 97.56481 -2822.4675 -598.57805 0 1233600 -598.60648 -598.60648 73.090759 -431.57685 314.79543 336.0537 -598.60648 0 1233700 -598.60934 -598.60934 27.439658 108.32014 23.55603 -49.557199 -598.60934 0 1233800 -598.60951 -598.60951 -13.347244 8.4796857 -11.104133 -37.417284 -598.60951 0 1233900 -598.60952 -598.60952 -0.29120133 0.22652162 -0.48572101 -0.61440461 -598.60952 0 1234000 -598.60952 -598.60952 -0.055978831 -0.11642676 -0.043314852 -0.0081948872 -598.60952 0 1234100 -598.60952 -598.60952 0.00071838138 0.0031587748 0.00014320473 -0.0011468354 -598.60952 0 1234192 -598.60952 -598.60952 0.00040316568 0.0074022431 -0.0041628897 -0.0020298564 -598.60952 0 Loop time of 1.12529 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.578049769 -598.609524164 -598.609524164 Force two-norm initial, final = 4.95063 1.49081e-05 Force max component initial, final = 4.78366 1.25393e-05 Final line search alpha, max atom move = 1 1.25393e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77569 | 0.77569 | 0.77569 | 0.0 | 68.93 Neigh | 0.2082 | 0.2082 | 0.2082 | 0.0 | 18.50 Comm | 0.045513 | 0.045513 | 0.045513 | 0.0 | 4.04 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.09508 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234192 -598.84489 -598.84489 -686.84123 -336.06081 230.81057 -1955.2735 -598.84489 0 1234200 -598.85528 -598.85528 121.0527 144.42889 142.70822 76.020978 -598.85528 0 1234300 -598.86007 -598.86007 83.984796 59.631476 85.203414 107.1195 -598.86007 0 1234400 -598.86017 -598.86017 -0.74355608 -0.5016119 -1.3075074 -0.4215489 -598.86017 0 1234500 -598.86018 -598.86018 0.088333226 0.010872413 0.32665627 -0.072529001 -598.86018 0 1234600 -598.86018 -598.86018 -0.55132436 -1.0590109 -0.31938926 -0.2755729 -598.86018 0 1234700 -598.86018 -598.86018 -0.16868371 -0.054109192 -0.15475839 -0.29718357 -598.86018 0 1234800 -598.86018 -598.86018 -0.065978018 0.08981311 -0.14712057 -0.1406266 -598.86018 0 1234900 -598.86018 -598.86018 -0.010778952 -0.085023215 0.041890886 0.010795474 -598.86018 0 1234957 -598.86018 -598.86018 0.0050724689 -0.0044591665 0.0022361646 0.017440409 -598.86018 0 Loop time of 1.26068 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.844888149 -598.860179815 -598.860179815 Force two-norm initial, final = 3.49224 9.04378e-05 Force max component initial, final = 3.31249 2.95484e-05 Final line search alpha, max atom move = 1 2.95484e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92435 | 0.92435 | 0.92435 | 0.0 | 73.32 Neigh | 0.17593 | 0.17593 | 0.17593 | 0.0 | 13.96 Comm | 0.049184 | 0.049184 | 0.049184 | 0.0 | 3.90 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.1103 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234957 -598.9591 -598.9591 -296.97327 -464.8455 374.78417 -800.85849 -598.9591 0 1235000 -598.96148 -598.96148 -6.7559228 7.7732802 -6.539967 -21.501082 -598.96148 0 1235100 -598.9616 -598.9616 -12.505718 -12.184426 -14.670609 -10.662121 -598.9616 0 1235200 -598.96161 -598.96161 0.020303559 0.2421068 -0.19094784 0.0097517139 -598.96161 0 1235300 -598.96161 -598.96161 0.026114161 -0.00090662948 0.037239792 0.04200932 -598.96161 0 1235400 -598.96161 -598.96161 0.02102706 -0.072282205 -0.041129952 0.17649334 -598.96161 0 1235461 -598.96161 -598.96161 0.039959985 0.05828939 0.014772369 0.046818196 -598.96161 0 Loop time of 0.867376 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.959095414 -598.961609286 -598.961609286 Force two-norm initial, final = 1.72883 0.000129184 Force max component initial, final = 1.35637 9.87189e-05 Final line search alpha, max atom move = 1 9.87189e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61911 | 0.61911 | 0.61911 | 0.0 | 71.38 Neigh | 0.13858 | 0.13858 | 0.13858 | 0.0 | 15.98 Comm | 0.034277 | 0.034277 | 0.034277 | 0.0 | 3.95 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.06 Other | | 0.07477 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235461 -598.90698 -598.90698 142.32686 -546.61072 502.86771 470.72357 -598.90698 0 1235500 -598.90788 -598.90788 -30.046607 7.4880282 -63.675755 -33.952095 -598.90788 0 1235600 -598.90793 -598.90793 -11.197225 -9.0055251 -15.747429 -8.8387224 -598.90793 0 1235700 -598.90793 -598.90793 0.31178902 1.0783256 -1.5529732 1.4100146 -598.90793 0 1235800 -598.90793 -598.90793 0.21608814 0.32561624 0.18108313 0.14156506 -598.90793 0 1235900 -598.90793 -598.90793 -1.3781102e-05 -0.0030783101 0.0018592704 0.0011776963 -598.90793 0 1235952 -598.90793 -598.90793 -1.980247e-05 2.2140584e-05 -7.9405342e-05 -2.1426519e-06 -598.90793 0 Loop time of 0.776714 on 1 procs for 491 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.90697716 -598.907928432 -598.907928432 Force two-norm initial, final = 1.50382 3.68559e-07 Force max component initial, final = 0.925662 1.34459e-07 Final line search alpha, max atom move = 1 1.34459e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5873 | 0.5873 | 0.5873 | 0.0 | 75.61 Neigh | 0.09147 | 0.09147 | 0.09147 | 0.0 | 11.78 Comm | 0.028921 | 0.028921 | 0.028921 | 0.0 | 3.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.07 Other | | 0.06842 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235952 -598.72379 -598.72379 513.67447 -579.09054 589.97352 1530.1405 -598.72379 0 1236000 -598.73172 -598.73172 -10.613009 -14.829556 -2.0202663 -14.989205 -598.73172 0 1236100 -598.73219 -598.73219 2.3150778 3.0036305 1.812593 2.1290098 -598.73219 0 1236200 -598.7322 -598.7322 -0.41157862 -0.9252205 0.36877344 -0.67828881 -598.7322 0 1236300 -598.7322 -598.7322 0.69136953 0.23615279 0.56528439 1.2726714 -598.7322 0 1236400 -598.7322 -598.7322 0.12321808 0.21317081 0.013025098 0.14345835 -598.7322 0 1236500 -598.7322 -598.7322 0.12466622 0.044844145 0.0016594263 0.32749508 -598.7322 0 1236600 -598.7322 -598.7322 -0.035666983 -0.061068837 -0.048627431 0.0026953194 -598.7322 0 1236700 -598.7322 -598.7322 -0.015208715 -0.041693564 -0.01362058 0.0096879985 -598.7322 0 1236800 -598.7322 -598.7322 -0.00054157959 -0.00040454721 -0.00064274871 -0.00057744287 -598.7322 0 1236900 -598.7322 -598.7322 -4.4332875e-05 -4.349876e-05 -6.0994853e-05 -2.8505012e-05 -598.7322 0 1237000 -598.7322 -598.7322 -2.0454584e-06 -3.0551988e-06 -9.1724183e-07 -2.1639345e-06 -598.7322 0 1237100 -598.7322 -598.7322 -5.9052355e-09 3.4456861e-08 -1.2374412e-09 -5.0935126e-08 -598.7322 0 1237130 -598.7322 -598.7322 -9.5483674e-09 -9.3893373e-09 -9.0661107e-09 -1.0189654e-08 -598.7322 0 Loop time of 1.92137 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.723787527 -598.732198797 -598.732198797 Force two-norm initial, final = 3.02375 3.3845e-11 Force max component initial, final = 2.59137 1.72556e-11 Final line search alpha, max atom move = 1 1.72556e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 78.91 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 7.59 Comm | 0.070272 | 0.070272 | 0.070272 | 0.0 | 3.66 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.07 Other | | 0.1875 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237130 -598.46973 -598.46973 779.19582 -524.27662 611.58459 2250.2795 -598.46973 0 1237200 -598.48582 -598.48582 -22.393476 -3.343873 -19.696696 -44.139859 -598.48582 0 1237300 -598.4864 -598.4864 -1.3592384 -0.30933016 -16.641484 12.873099 -598.4864 0 1237400 -598.4864 -598.4864 -0.44216703 -1.9037426 -0.28830264 0.86554416 -598.4864 0 1237500 -598.48641 -598.48641 4.6932428 8.4892253 8.9217794 -3.3312764 -598.48641 0 1237600 -598.48641 -598.48641 0.025972998 0.04200218 0.084328322 -0.04841151 -598.48641 0 1237700 -598.48641 -598.48641 0.008944174 0.044461303 0.017875798 -0.035504579 -598.48641 0 1237800 -598.48641 -598.48641 0.0015955712 0.0092948374 -0.0081246247 0.0036165008 -598.48641 0 1237900 -598.48641 -598.48641 3.0488268e-05 0.00036252261 0.0004046646 -0.0006757224 -598.48641 0 1238000 -598.48641 -598.48641 -3.144791e-08 -3.3508828e-07 2.7664608e-07 -3.590152e-08 -598.48641 0 1238100 -598.48641 -598.48641 -2.1908481e-07 -1.6842909e-07 -2.7422846e-07 -2.145969e-07 -598.48641 0 1238165 -598.48641 -598.48641 4.6821738e-08 2.5476178e-08 7.0069249e-08 4.4919787e-08 -598.48641 0 Loop time of 1.75503 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.469733272 -598.48640621 -598.48640621 Force two-norm initial, final = 4.16443 1.62074e-10 Force max component initial, final = 3.81168 1.18709e-10 Final line search alpha, max atom move = 1 1.18709e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 74.45 Neigh | 0.22131 | 0.22131 | 0.22131 | 0.0 | 12.61 Comm | 0.066343 | 0.066343 | 0.066343 | 0.0 | 3.78 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.06 Other | | 0.1594 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 218 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238165 -598.19768 -598.19768 842.28085 -502.12965 570.54106 2458.4312 -598.19768 0 1238200 -598.21589 -598.21589 -15.70904 6.9285061 -7.1385949 -46.917031 -598.21589 0 1238300 -598.21754 -598.21754 14.80146 15.662204 12.46349 16.278686 -598.21754 0 1238400 -598.21756 -598.21756 3.7122808 7.5450869 5.9641711 -2.3724156 -598.21756 0 1238500 -598.21756 -598.21756 -2.2140027 -3.4296558 -5.0815 1.8691477 -598.21756 0 1238600 -598.21756 -598.21756 -0.00099841512 0.025064763 -0.68806715 0.66000714 -598.21756 0 1238700 -598.21756 -598.21756 -0.037622977 -0.035617957 -0.02578149 -0.051469485 -598.21756 0 1238800 -598.21756 -598.21756 0.0053065372 0.0043593554 0.0061235734 0.0054366828 -598.21756 0 1238900 -598.21756 -598.21756 6.5072211e-06 -0.00029889389 7.9047277e-05 0.00023936827 -598.21756 0 1239000 -598.21756 -598.21756 -5.24037e-09 -4.5805694e-08 1.9777472e-08 1.0307112e-08 -598.21756 0 1239025 -598.21756 -598.21756 -1.3066729e-09 1.8224278e-08 -2.5133168e-08 2.9888721e-09 -598.21756 0 Loop time of 1.3912 on 1 procs for 860 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.197679483 -598.217559995 -598.217559995 Force two-norm initial, final = 4.4904 5.91901e-11 Force max component initial, final = 4.16546 4.25946e-11 Final line search alpha, max atom move = 1 4.25946e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 75.43 Neigh | 0.15995 | 0.15995 | 0.15995 | 0.0 | 11.50 Comm | 0.053729 | 0.053729 | 0.053729 | 0.0 | 3.86 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.07 Other | | 0.127 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239025 -597.94067 -597.94067 820.2504 -431.46023 500.31036 2391.9011 -597.94067 0 1239100 -597.95891 -597.95891 0.84154462 -57.770993 31.479411 28.816216 -597.95891 0 1239200 -597.9593 -597.9593 -4.8903097 -4.7430492 -1.5811102 -8.3467697 -597.9593 0 1239300 -597.95931 -597.95931 -3.1538794 1.5028963 -0.69059458 -10.27394 -597.95931 0 1239400 -597.95931 -597.95931 -0.78045075 -0.053905102 -1.0784302 -1.2090169 -597.95931 0 1239500 -597.95931 -597.95931 -0.10127172 -0.13502924 -0.1731688 0.004382891 -597.95931 0 1239600 -597.95931 -597.95931 -0.2219919 -0.47611782 -0.12480812 -0.065049779 -597.95931 0 1239700 -597.95931 -597.95931 -0.076414986 -0.042941064 -0.030055279 -0.15624861 -597.95931 0 1239800 -597.95931 -597.95931 0.0058943502 0.011398573 0.0094686556 -0.0031841783 -597.95931 0 1239900 -597.95931 -597.95931 -0.0083006899 0.00035594306 -0.0075238735 -0.017734139 -597.95931 0 1239914 -597.95931 -597.95931 -0.003149492 -0.0024344518 -0.0039132597 -0.0031007646 -597.95931 0 Loop time of 1.53621 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.940667711 -597.959310557 -597.959310557 Force two-norm initial, final = 4.33154 9.58792e-06 Force max component initial, final = 4.05403 6.63431e-06 Final line search alpha, max atom move = 1 6.63431e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 75.06 Neigh | 0.17844 | 0.17844 | 0.17844 | 0.0 | 11.62 Comm | 0.059113 | 0.059113 | 0.059113 | 0.0 | 3.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.07 Other | | 0.1443 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239914 -597.71688 -597.71688 717.42797 -358.37548 414.89478 2095.7646 -597.71688 0 1240000 -597.73115 -597.73115 14.253092 41.176079 9.8109336 -8.2277373 -597.73115 0 1240100 -597.73139 -597.73139 -3.7356581 -20.831592 -19.10634 28.730958 -597.73139 0 1240200 -597.7314 -597.7314 0.83284828 4.234517 0.48768642 -2.2236586 -597.7314 0 1240300 -597.7314 -597.7314 -1.1609751 -1.4316127 -1.1774961 -0.87381661 -597.7314 0 1240400 -597.7314 -597.7314 -0.037245781 -0.01891688 0.004612271 -0.097432734 -597.7314 0 1240500 -597.7314 -597.7314 -0.0026351666 -0.0049126958 -0.00062023132 -0.0023725727 -597.7314 0 1240544 -597.7314 -597.7314 -0.0056324194 -0.025240662 -0.01567464 0.024018044 -597.7314 0 Loop time of 1.17276 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.716883105 -597.731395665 -597.731395665 Force two-norm initial, final = 3.78413 6.50163e-05 Force max component initial, final = 3.55326 4.28098e-05 Final line search alpha, max atom move = 1 4.28098e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82916 | 0.82916 | 0.82916 | 0.0 | 70.70 Neigh | 0.19112 | 0.19112 | 0.19112 | 0.0 | 16.30 Comm | 0.046603 | 0.046603 | 0.046603 | 0.0 | 3.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.105 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240544 -597.53514 -597.53514 579.4625 -282.50894 315.47593 1705.4205 -597.53514 0 1240600 -597.54463 -597.54463 102.71008 95.771247 -7.7163369 220.07534 -597.54463 0 1240700 -597.54483 -597.54483 -26.743998 -3.4630406 -37.685691 -39.083261 -597.54483 0 1240800 -597.54485 -597.54485 -0.22677414 -1.0987378 0.013014042 0.40540135 -597.54485 0 1240900 -597.54485 -597.54485 0.10770938 -0.37535639 1.267955 -0.56947044 -597.54485 0 1241000 -597.54485 -597.54485 0.014754364 0.017275295 0.018662411 0.0083253863 -597.54485 0 1241100 -597.54485 -597.54485 -0.013193982 -0.00064781723 -0.017765509 -0.02116862 -597.54485 0 1241200 -597.54485 -597.54485 0.0010782009 -0.0008853382 0.010999803 -0.0068798621 -597.54485 0 1241300 -597.54485 -597.54485 3.9662887e-05 -0.00073556004 0.00099138052 -0.00013683182 -597.54485 0 1241380 -597.54485 -597.54485 2.1329937e-07 2.2832275e-07 1.508997e-07 2.6067567e-07 -597.54485 0 Loop time of 1.51367 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.535136139 -597.544850194 -597.544850194 Force two-norm initial, final = 3.07092 7.73736e-10 Force max component initial, final = 2.89229 4.4208e-10 Final line search alpha, max atom move = 1 4.4208e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1618 | 1.1618 | 1.1618 | 0.0 | 76.76 Neigh | 0.1428 | 0.1428 | 0.1428 | 0.0 | 9.43 Comm | 0.057532 | 0.057532 | 0.057532 | 0.0 | 3.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.1503 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241380 -597.39969 -597.39969 446.08138 -204.04726 240.68802 1301.6034 -597.39969 0 1241400 -597.40442 -597.40442 -44.211578 26.175395 -90.186515 -68.623613 -597.40442 0 1241500 -597.40524 -597.40524 5.5006185 9.3750017 -1.0750908 8.2019447 -597.40524 0 1241600 -597.40524 -597.40524 1.1558886 2.1259518 0.80797557 0.53373841 -597.40524 0 1241700 -597.40524 -597.40524 0.50512265 -0.18904276 1.4779649 0.22644585 -597.40524 0 1241800 -597.40524 -597.40524 -0.39218404 -0.63118429 -0.29830251 -0.24706532 -597.40524 0 1241895 -597.40524 -597.40524 0.068354873 0.067157169 0.002102559 0.13580489 -597.40524 0 Loop time of 0.995996 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.399690961 -597.405244983 -597.405244983 Force two-norm initial, final = 2.3382 0.00029326 Force max component initial, final = 2.20797 0.000230369 Final line search alpha, max atom move = 1 0.000230369 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71678 | 0.71678 | 0.71678 | 0.0 | 71.97 Neigh | 0.1458 | 0.1458 | 0.1458 | 0.0 | 14.64 Comm | 0.039234 | 0.039234 | 0.039234 | 0.0 | 3.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.09342 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241895 -597.31258 -597.31258 282.58578 -146.31022 153.31492 840.75263 -597.31258 0 1241900 -597.31387 -597.31387 -936.16224 -1122.695 -782.83519 -902.9565 -597.31387 0 1242000 -597.31489 -597.31489 30.13321 24.752714 44.552275 21.09464 -597.31489 0 1242100 -597.31492 -597.31492 -0.78029191 2.7838721 -5.6724864 0.54773858 -597.31492 0 1242200 -597.31492 -597.31492 -1.3149368 -0.62317757 -1.9915055 -1.3301275 -597.31492 0 1242300 -597.31492 -597.31492 0.026437199 0.19783747 -0.11525435 -0.0032715201 -597.31492 0 1242378 -597.31492 -597.31492 -0.0022320722 -0.0043879972 0.00045117691 -0.0027593964 -597.31492 0 Loop time of 0.953167 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.312579265 -597.314917043 -597.314917043 Force two-norm initial, final = 1.51323 1.04945e-05 Force max component initial, final = 1.42647 7.44601e-06 Final line search alpha, max atom move = 1 7.44601e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65409 | 0.65409 | 0.65409 | 0.0 | 68.62 Neigh | 0.17658 | 0.17658 | 0.17658 | 0.0 | 18.53 Comm | 0.037737 | 0.037737 | 0.037737 | 0.0 | 3.96 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.06 Other | | 0.0841 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242378 -597.27435 -597.27435 129.37479 -54.67575 65.867344 376.93278 -597.27435 0 1242400 -597.27478 -597.27478 -4.6413183 -3.8014792 -2.4952435 -7.6272321 -597.27478 0 1242500 -597.27482 -597.27482 -0.37109441 0.15320501 1.5709232 -2.8374115 -597.27482 0 1242600 -597.27482 -597.27482 0.058963851 -0.14928618 0.15738951 0.16878822 -597.27482 0 1242700 -597.27482 -597.27482 -0.01914201 -0.0037054148 -0.024766082 -0.028954533 -597.27482 0 1242800 -597.27482 -597.27482 -0.012450039 -0.01782592 -0.018662611 -0.00086158537 -597.27482 0 1242896 -597.27482 -597.27482 -0.00027676202 0.00027251835 0.00088112123 -0.0019839256 -597.27482 0 Loop time of 0.937652 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.274345859 -597.274819606 -597.274819606 Force two-norm initial, final = 0.674597 8.37681e-06 Force max component initial, final = 0.639605 3.36645e-06 Final line search alpha, max atom move = 1 3.36645e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70988 | 0.70988 | 0.70988 | 0.0 | 75.71 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 10.72 Comm | 0.035635 | 0.035635 | 0.035635 | 0.0 | 3.80 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.09085 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242896 -597.28477 -597.28477 -38.156059 3.7253015 -18.422096 -99.771384 -597.28477 0 1242900 -597.28478 -597.28478 -41.261014 -20.927074 27.066398 -129.92237 -597.28478 0 1243000 -597.2848 -597.2848 0.19835691 0.010272913 0.4675962 0.11720161 -597.2848 0 1243100 -597.2848 -597.2848 0.0042710916 0.00091601908 0.0069100947 0.004987161 -597.2848 0 1243200 -597.2848 -597.2848 -0.0026551185 -0.001415218 -0.003592502 -0.0029576355 -597.2848 0 1243300 -597.2848 -597.2848 5.4649487e-07 -7.918805e-06 -5.9599331e-06 1.5518223e-05 -597.2848 0 1243399 -597.2848 -597.2848 1.250523e-09 2.5572159e-08 1.0155342e-08 -3.1975933e-08 -597.2848 0 Loop time of 0.827073 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.284768353 -597.284796578 -597.284796578 Force two-norm initial, final = 0.176144 1.119e-10 Force max component initial, final = 0.169308 5.42619e-11 Final line search alpha, max atom move = 1 5.42619e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6734 | 0.6734 | 0.6734 | 0.0 | 81.42 Neigh | 0.038232 | 0.038232 | 0.038232 | 0.0 | 4.62 Comm | 0.029639 | 0.029639 | 0.029639 | 0.0 | 3.58 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.07 Other | | 0.08514 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243399 -597.34409 -597.34409 -178.90332 92.068556 -92.827334 -535.95118 -597.34409 0 1243400 -597.34414 -597.34414 80.945636 151.13754 84.50685 7.1925122 -597.34414 0 1243500 -597.34508 -597.34508 2.135916 10.991825 -10.084209 5.5001323 -597.34508 0 1243600 -597.34508 -597.34508 -1.079782 -2.2929139 -0.66565837 -0.28077389 -597.34508 0 1243700 -597.34508 -597.34508 0.22334283 0.32685399 0.11038013 0.23279437 -597.34508 0 1243800 -597.34508 -597.34508 0.03932025 0.030066895 -0.016214007 0.10410786 -597.34508 0 1243821 -597.34508 -597.34508 -0.18338765 -0.18793058 -0.1656323 -0.19660006 -597.34508 0 Loop time of 0.780365 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.344093363 -597.34508363 -597.34508363 Force two-norm initial, final = 0.962562 0.000553793 Force max component initial, final = 0.909474 0.00033362 Final line search alpha, max atom move = 1 0.00033362 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5797 | 0.5797 | 0.5797 | 0.0 | 74.29 Neigh | 0.094243 | 0.094243 | 0.094243 | 0.0 | 12.08 Comm | 0.030317 | 0.030317 | 0.030317 | 0.0 | 3.88 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.07549 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243821 -597.45196 -597.45196 -304.97437 177.38651 -157.60259 -934.70702 -597.45196 0 1243900 -597.45516 -597.45516 -6.0514363 -25.052927 1.0094437 5.8891748 -597.45516 0 1244000 -597.4552 -597.4552 -3.8589454 -17.419315 5.9418718 -0.099393103 -597.4552 0 1244100 -597.4552 -597.4552 1.2695406 0.64336668 0.021633442 3.1436216 -597.4552 0 1244200 -597.4552 -597.4552 -1.2137041 -1.3619728 -1.1981949 -1.0809445 -597.4552 0 1244300 -597.4552 -597.4552 -0.001446462 0.00017149363 -0.00094456102 -0.0035663185 -597.4552 0 1244400 -597.4552 -597.4552 -1.7618534e-06 3.651834e-05 -2.2732628e-06 -3.9530638e-05 -597.4552 0 1244500 -597.4552 -597.4552 7.4832704e-08 3.0357559e-08 3.9911217e-08 1.5422933e-07 -597.4552 0 1244553 -597.4552 -597.4552 3.8184948e-09 4.3131079e-09 -1.3860689e-08 2.1003066e-08 -597.4552 0 Loop time of 1.34742 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.451961949 -597.455198901 -597.455198901 Force two-norm initial, final = 1.68535 1.01672e-10 Force max component initial, final = 1.58601 3.56384e-11 Final line search alpha, max atom move = 1 3.56384e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99511 | 0.99511 | 0.99511 | 0.0 | 73.85 Neigh | 0.17069 | 0.17069 | 0.17069 | 0.0 | 12.67 Comm | 0.052201 | 0.052201 | 0.052201 | 0.0 | 3.87 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.06 Other | | 0.1284 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244553 -597.60743 -597.60743 -441.57044 225.20654 -225.44019 -1324.4777 -597.60743 0 1244600 -597.61369 -597.61369 36.433072 -13.724959 91.552613 31.471562 -597.61369 0 1244700 -597.61397 -597.61397 9.2392244 17.028604 -0.77770653 11.466776 -597.61397 0 1244800 -597.614 -597.614 0.076729058 0.093571362 0.54402797 -0.40741216 -597.614 0 1244900 -597.614 -597.614 3.9749026 2.1281767 4.3494497 5.4470814 -597.614 0 1245000 -597.614 -597.614 0.70491748 0.63693396 0.18853415 1.2892843 -597.614 0 1245100 -597.614 -597.614 -0.17535009 -0.26982258 -0.07304754 -0.18318015 -597.614 0 1245200 -597.614 -597.614 -0.055921633 -0.029072431 -0.087038781 -0.051653687 -597.614 0 1245300 -597.614 -597.614 -0.00018159229 -0.0033732633 -0.00090230149 0.003730788 -597.614 0 1245400 -597.614 -597.614 -0.00014888981 6.4913649e-05 -0.0003479093 -0.00016367378 -597.614 0 1245500 -597.614 -597.614 -6.9763907e-08 -8.7069607e-08 -1.4086259e-07 1.8640477e-08 -597.614 0 1245600 -597.614 -597.614 -2.5926521e-09 3.3759713e-09 -2.4128607e-09 -8.741067e-09 -597.614 0 Loop time of 1.90159 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.607428919 -597.614003575 -597.614003575 Force two-norm initial, final = 2.38111 2.45484e-11 Force max component initial, final = 2.24705 1.483e-11 Final line search alpha, max atom move = 1 1.483e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 75.43 Neigh | 0.20585 | 0.20585 | 0.20585 | 0.0 | 10.83 Comm | 0.073126 | 0.073126 | 0.073126 | 0.0 | 3.85 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.07 Other | | 0.1868 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 178 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245600 -597.80701 -597.80701 -585.51793 281.03563 -321.0381 -1716.5513 -597.80701 0 1245700 -597.81763 -597.81763 7.7428423 7.8808395 7.8331139 7.5145735 -597.81763 0 1245800 -597.81785 -597.81785 0.18057904 -0.38920517 -0.25079789 1.1817402 -597.81785 0 1245900 -597.81785 -597.81785 -0.013051145 -0.32591807 2.01308 -1.7263153 -597.81785 0 1246000 -597.81785 -597.81785 -0.2839139 -0.7943157 -0.95644367 0.89901765 -597.81785 0 1246100 -597.81785 -597.81785 0.007151251 0.0080708875 0.0095132933 0.003869572 -597.81785 0 1246200 -597.81785 -597.81785 2.5570206e-06 -7.5363689e-06 1.8553883e-05 -3.3464521e-06 -597.81785 0 1246300 -597.81785 -597.81785 -3.3679658e-08 -5.0765178e-07 1.2397276e-07 2.8264004e-07 -597.81785 0 1246400 -597.81785 -597.81785 -1.6234134e-08 1.4199394e-08 -2.3991287e-08 -3.8910509e-08 -597.81785 0 1246401 -597.81785 -597.81785 1.090322e-08 2.6778345e-08 7.4907356e-09 -1.5594197e-09 -597.81785 0 Loop time of 1.43498 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.807013918 -597.817848012 -597.817848012 Force two-norm initial, final = 3.08707 4.83334e-11 Force max component initial, final = 2.91164 4.54071e-11 Final line search alpha, max atom move = 1 4.54071e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 73.02 Neigh | 0.19755 | 0.19755 | 0.19755 | 0.0 | 13.77 Comm | 0.056153 | 0.056153 | 0.056153 | 0.0 | 3.91 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1324 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 182 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246401 -598.04467 -598.04467 -685.29597 334.357 -394.70727 -1995.5376 -598.04467 0 1246500 -598.05939 -598.05939 -12.22023 4.6725491 -41.722937 0.38969671 -598.05939 0 1246600 -598.05963 -598.05963 2.3836893 4.5588577 2.8638975 -0.2716873 -598.05963 0 1246700 -598.05964 -598.05964 -1.2980294 -4.3371948 4.3869342 -3.9438275 -598.05964 0 1246800 -598.05964 -598.05964 -1.076046 -0.65456936 -1.580578 -0.99299046 -598.05964 0 1246900 -598.05964 -598.05964 0.096051024 0.046325373 0.15832698 0.083500723 -598.05964 0 1247000 -598.05964 -598.05964 0.015639796 0.16032835 -0.083037458 -0.030371508 -598.05964 0 1247100 -598.05964 -598.05964 0.021700962 0.15754717 -0.077351532 -0.01509275 -598.05964 0 1247200 -598.05964 -598.05964 4.7055939e-05 0.00050566868 -0.00013874677 -0.00022575409 -598.05964 0 1247202 -598.05964 -598.05964 0.0015651243 0.002682267 0.00073329567 0.0012798101 -598.05964 0 Loop time of 1.55333 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.044673643 -598.059639104 -598.059639104 Force two-norm initial, final = 3.59804 5.65731e-06 Force max component initial, final = 3.38397 4.54673e-06 Final line search alpha, max atom move = 1 4.54673e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 71.71 Neigh | 0.23111 | 0.23111 | 0.23111 | 0.0 | 14.88 Comm | 0.06119 | 0.06119 | 0.06119 | 0.0 | 3.94 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.146 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247202 -598.30788 -598.30788 -767.42239 383.65205 -479.19512 -2206.7241 -598.30788 0 1247300 -598.32574 -598.32574 -76.739079 -208.53953 -44.842025 23.164314 -598.32574 0 1247400 -598.32594 -598.32594 1.4415428 0.50270293 1.2641534 2.5577721 -598.32594 0 1247500 -598.32594 -598.32594 -1.5334705 -5.9971722 -6.2588566 7.6556173 -598.32594 0 1247600 -598.32594 -598.32594 1.5207907 -0.030249284 4.0060897 0.5865317 -598.32594 0 1247700 -598.32594 -598.32594 0.22120442 0.32300775 0.23685555 0.10374996 -598.32594 0 1247800 -598.32594 -598.32594 -0.2424959 -0.11237479 -0.45258648 -0.16252642 -598.32594 0 1247900 -598.32594 -598.32594 0.043848284 -0.0016887347 0.14135092 -0.0081173362 -598.32594 0 1248000 -598.32594 -598.32594 0.0035069861 -0.0021103368 0.013629864 -0.0009985695 -598.32594 0 1248077 -598.32594 -598.32594 0.00061566055 0.00084593295 -0.00088226789 0.0018833166 -598.32594 0 Loop time of 1.65813 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.307880954 -598.325943872 -598.325943872 Force two-norm initial, final = 3.9926 3.94654e-06 Force max component initial, final = 3.74096 3.19286e-06 Final line search alpha, max atom move = 1 3.19286e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 72.56 Neigh | 0.23135 | 0.23135 | 0.23135 | 0.0 | 13.95 Comm | 0.065495 | 0.065495 | 0.065495 | 0.0 | 3.95 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.06 Other | | 0.1569 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248077 -598.57399 -598.57399 -726.4956 455.51598 -510.75421 -2124.2486 -598.57399 0 1248100 -598.58947 -598.58947 33.570389 65.108182 99.977797 -64.374813 -598.58947 0 1248200 -598.59152 -598.59152 -5.3276189 -8.9403751 -4.1951393 -2.8473424 -598.59152 0 1248300 -598.59157 -598.59157 -8.3507666 -16.149758 -10.808632 1.9060898 -598.59157 0 1248400 -598.59158 -598.59158 0.055072698 0.0049767923 0.092542029 0.067699273 -598.59158 0 1248500 -598.59158 -598.59158 -0.015956633 0.11880084 -0.097757349 -0.068913395 -598.59158 0 1248600 -598.59158 -598.59158 -0.00017366299 0.013219064 -0.021321323 0.0075812695 -598.59158 0 1248700 -598.59158 -598.59158 -0.002873338 -0.0044370634 -0.00053524336 -0.0036477073 -598.59158 0 1248724 -598.59158 -598.59158 0.00066241814 0.00015148365 0.0013894296 0.00044634117 -598.59158 0 Loop time of 1.14197 on 1 procs for 647 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.57399212 -598.591575705 -598.591575705 Force two-norm initial, final = 3.89307 2.52063e-06 Force max component initial, final = 3.59994 2.35415e-06 Final line search alpha, max atom move = 1 2.35415e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81374 | 0.81374 | 0.81374 | 0.0 | 71.26 Neigh | 0.18906 | 0.18906 | 0.18906 | 0.0 | 16.56 Comm | 0.044121 | 0.044121 | 0.044121 | 0.0 | 3.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.09418 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248724 -598.80462 -598.80462 -632.35744 481.31699 -543.56694 -1834.8224 -598.80462 0 1248800 -598.81722 -598.81722 85.45637 50.498528 137.18393 68.686649 -598.81722 0 1248900 -598.81758 -598.81758 0.4388577 -13.414316 -0.6231896 15.354079 -598.81758 0 1249000 -598.81758 -598.81758 0.027432286 0.29533785 -0.50370071 0.29065972 -598.81758 0 1249100 -598.81758 -598.81758 -2.4352783 -1.2521721 -3.3966734 -2.6569895 -598.81758 0 1249200 -598.81758 -598.81758 -0.10479016 -0.17784729 -0.035667115 -0.10085608 -598.81758 0 1249300 -598.81758 -598.81758 0.14353587 0.29336591 0.2677875 -0.1305458 -598.81758 0 1249400 -598.81758 -598.81758 0.017258027 -0.015784397 0.031880072 0.035678406 -598.81758 0 1249433 -598.81758 -598.81758 0.011794096 0.014586786 0.015404736 0.0053907648 -598.81758 0 Loop time of 1.17367 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.804624973 -598.817582558 -598.817582558 Force two-norm initial, final = 3.43576 3.78975e-05 Force max component initial, final = 3.10849 2.60946e-05 Final line search alpha, max atom move = 1 2.60946e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84004 | 0.84004 | 0.84004 | 0.0 | 71.57 Neigh | 0.18723 | 0.18723 | 0.18723 | 0.0 | 15.95 Comm | 0.045852 | 0.045852 | 0.045852 | 0.0 | 3.91 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.09961 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249433 -598.94814 -598.94814 -371.38202 518.17532 -526.02934 -1106.292 -598.94814 0 1249500 -598.95289 -598.95289 -12.624952 -17.694854 -25.716642 5.5366413 -598.95289 0 1249600 -598.95301 -598.95301 -2.3342032 0.18702184 -6.6165633 -0.57306802 -598.95301 0 1249700 -598.95301 -598.95301 3.077403 2.3058387 4.8878754 2.038495 -598.95301 0 1249800 -598.95301 -598.95301 0.44158032 0.67231256 0.29876367 0.35366473 -598.95301 0 1249836 -598.95301 -598.95301 0.12742292 0.16156706 0.051899429 0.16880228 -598.95301 0 Loop time of 0.691761 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.948139555 -598.953011185 -598.953011185 Force two-norm initial, final = 2.30525 0.000512594 Force max component initial, final = 1.87376 0.000285919 Final line search alpha, max atom move = 1 0.000285919 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47858 | 0.47858 | 0.47858 | 0.0 | 69.18 Neigh | 0.12786 | 0.12786 | 0.12786 | 0.0 | 18.48 Comm | 0.027816 | 0.027816 | 0.027816 | 0.0 | 4.02 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.06 Other | | 0.05698 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249836 -598.94964 -598.94964 18.692738 510.81875 -456.16031 1.419776 -598.94964 0 1249900 -598.94975 -598.94975 -0.056995854 -0.087694028 -0.068659229 -0.014634305 -598.94975 0 1250000 -598.94975 -598.94975 0.011309779 0.074448266 0.027093126 -0.067612056 -598.94975 0 1250100 -598.94975 -598.94975 0.00039067865 0.00035772886 0.0006231747 0.00019113239 -598.94975 0 1250200 -598.94975 -598.94975 -3.6636917e-06 0.00015121162 -7.3406233e-05 -8.8796461e-05 -598.94975 0 1250300 -598.94975 -598.94975 6.6541842e-08 -1.9921783e-08 1.3495059e-07 8.4596715e-08 -598.94975 0 1250334 -598.94975 -598.94975 1.328395e-08 -7.3918052e-09 3.9594826e-08 7.6488289e-09 -598.94975 0 Loop time of 0.719104 on 1 procs for 498 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.949640114 -598.949748406 -598.949748406 Force two-norm initial, final = 1.15978 7.59846e-11 Force max component initial, final = 0.86506 6.70619e-11 Final line search alpha, max atom move = 1 6.70619e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61723 | 0.61723 | 0.61723 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 3.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.07581 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250334 -598.78116 -598.78116 489.0197 449.69974 -346.99811 1364.3575 -598.78116 0 1250400 -598.7876 -598.7876 31.575666 31.71971 5.7591173 57.248172 -598.7876 0 1250500 -598.78777 -598.78777 -3.3003512 -2.8296996 -6.1564666 -0.91488738 -598.78777 0 1250600 -598.78778 -598.78778 -0.33055846 -1.5567383 -0.11940044 0.68446336 -598.78778 0 1250700 -598.78778 -598.78778 -0.011825952 0.066639079 -0.14873125 0.046614315 -598.78778 0 1250800 -598.78778 -598.78778 -0.056253045 -0.12719338 -0.023374965 -0.018190788 -598.78778 0 1250900 -598.78778 -598.78778 -0.00029095631 -0.0065535193 0.005243216 0.0004374344 -598.78778 0 1251000 -598.78778 -598.78778 0.00010791699 -0.00022924515 0.00056397482 -1.0978689e-05 -598.78778 0 1251100 -598.78778 -598.78778 1.2483973e-07 -1.3820562e-06 1.975453e-06 -2.1887766e-07 -598.78778 0 1251185 -598.78778 -598.78778 8.8904753e-09 1.8474201e-08 -2.2488431e-09 1.0446068e-08 -598.78778 0 Loop time of 1.37395 on 1 procs for 851 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.781163286 -598.787784727 -598.787784727 Force two-norm initial, final = 2.57519 7.0946e-11 Force max component initial, final = 2.31052 3.12901e-11 Final line search alpha, max atom move = 1 3.12901e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 75.14 Neigh | 0.16066 | 0.16066 | 0.16066 | 0.0 | 11.69 Comm | 0.054963 | 0.054963 | 0.054963 | 0.0 | 4.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.07 Other | | 0.1248 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251185 -598.46559 -598.46559 942.11478 348.48231 -204.97252 2682.8346 -598.46559 0 1251200 -598.48567 -598.48567 -365.95163 305.17174 -523.5525 -879.47412 -598.48567 0 1251300 -598.48928 -598.48928 -74.658827 -75.325728 -85.955018 -62.695736 -598.48928 0 1251400 -598.48942 -598.48942 1.706967 1.126699 -1.2669889 5.2611908 -598.48942 0 1251500 -598.48942 -598.48942 1.2059887 2.1858195 -0.23046931 1.6626159 -598.48942 0 1251600 -598.48943 -598.48943 0.88562362 2.5836473 0.013912877 0.059310738 -598.48943 0 1251700 -598.48943 -598.48943 0.0070543372 -0.0022903834 0.0070437096 0.016409685 -598.48943 0 1251800 -598.48943 -598.48943 0.016290044 -0.0022632571 0.022442367 0.028691021 -598.48943 0 1251836 -598.48943 -598.48943 0.0028482305 -0.00014658267 -0.00013713893 0.0088284131 -598.48943 0 Loop time of 1.159 on 1 procs for 651 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.465589013 -598.489425223 -598.489425223 Force two-norm initial, final = 4.74476 1.51171e-05 Force max component initial, final = 4.54417 1.49523e-05 Final line search alpha, max atom move = 1 1.49523e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80287 | 0.80287 | 0.80287 | 0.0 | 69.27 Neigh | 0.21113 | 0.21113 | 0.21113 | 0.0 | 18.22 Comm | 0.047308 | 0.047308 | 0.047308 | 0.0 | 4.08 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.09682 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 205 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251836 -598.06368 -598.06368 1256.7487 201.2632 -75.371406 3644.3542 -598.06368 0 1251900 -598.10405 -598.10405 -175.06059 -117.94202 -190.42949 -216.81024 -598.10405 0 1252000 -598.10515 -598.10515 -23.637672 -24.19583 -22.830523 -23.886665 -598.10515 0 1252100 -598.10517 -598.10517 -0.95211725 -4.6356661 -0.55755513 2.3368695 -598.10517 0 1252200 -598.10517 -598.10517 -0.9764845 -0.83613008 -0.19305969 -1.9002637 -598.10517 0 1252300 -598.10517 -598.10517 0.029339687 0.059479916 0.065577721 -0.037038575 -598.10517 0 1252400 -598.10517 -598.10517 0.0025574328 -0.0011414706 0.0093295252 -0.00051575621 -598.10517 0 1252500 -598.10517 -598.10517 0.013179349 -0.0019696659 0.032112037 0.009395675 -598.10517 0 1252600 -598.10517 -598.10517 4.264324e-05 2.636345e-05 4.1775421e-05 5.9790849e-05 -598.10517 0 1252632 -598.10517 -598.10517 1.3549285e-07 6.617672e-07 -5.2330983e-07 2.6802117e-07 -598.10517 0 Loop time of 1.31196 on 1 procs for 796 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.06367957 -598.105168738 -598.105168738 Force two-norm initial, final = 6.38443 1.55059e-09 Force max component initial, final = 6.1749 1.12192e-09 Final line search alpha, max atom move = 1 1.12192e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97412 | 0.97412 | 0.97412 | 0.0 | 74.25 Neigh | 0.16773 | 0.16773 | 0.16773 | 0.0 | 12.78 Comm | 0.051077 | 0.051077 | 0.051077 | 0.0 | 3.89 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.118 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252632 -597.63744 -597.63744 1368.3654 29.675114 8.3501942 4067.0708 -597.63744 0 1252700 -597.68692 -597.68692 -14.36401 -111.23167 114.76271 -46.623071 -597.68692 0 1252800 -597.68805 -597.68805 -0.7650289 -0.078685874 -18.32514 16.108739 -597.68805 0 1252900 -597.68806 -597.68806 -0.4299573 -3.6553463 -1.7264872 4.0919616 -597.68806 0 1253000 -597.68806 -597.68806 -1.6665864 -1.8916649 -0.64714465 -2.4609497 -597.68806 0 1253100 -597.68807 -597.68807 -5.5184185 -4.4190969 -3.6955246 -8.4406339 -597.68807 0 1253200 -597.68807 -597.68807 -0.094785864 -0.030505798 -0.19619944 -0.057652354 -597.68807 0 1253300 -597.68807 -597.68807 0.00088610052 0.00012553317 0.0011239474 0.001408821 -597.68807 0 1253400 -597.68807 -597.68807 6.1197363e-06 -0.00015812927 0.00014605953 3.0428951e-05 -597.68807 0 1253500 -597.68807 -597.68807 4.9353884e-08 1.9567137e-07 -5.2548176e-08 4.9384558e-09 -597.68807 0 1253531 -597.68807 -597.68807 -2.2765954e-08 -4.851902e-08 -1.4669192e-08 -5.1096499e-09 -597.68807 0 Loop time of 1.54745 on 1 procs for 899 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.637439323 -597.688065589 -597.688065589 Force two-norm initial, final = 7.11515 1.12371e-10 Force max component initial, final = 6.89432 8.23003e-11 Final line search alpha, max atom move = 1 8.23003e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 70.74 Neigh | 0.25514 | 0.25514 | 0.25514 | 0.0 | 16.49 Comm | 0.061946 | 0.061946 | 0.061946 | 0.0 | 4.00 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.1345 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 244 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253531 -597.22718 -597.22718 1372.3175 -71.224995 54.32184 4133.8555 -597.22718 0 1253600 -597.27655 -597.27655 -158.49889 -23.74062 -357.20419 -94.551856 -597.27655 0 1253700 -597.27796 -597.27796 -2.9841071 67.389467 -61.450405 -14.891383 -597.27796 0 1253800 -597.27798 -597.27798 0.88473334 1.049445 1.0641956 0.54055948 -597.27798 0 1253900 -597.27798 -597.27798 0.064928163 0.072701997 0.19964362 -0.077561131 -597.27798 0 1254000 -597.27798 -597.27798 0.64694 0.99973192 0.73535686 0.2057312 -597.27798 0 1254100 -597.27798 -597.27798 0.16109059 0.0019025005 0.050894553 0.43047471 -597.27798 0 1254200 -597.27798 -597.27798 0.067352415 -0.13571667 0.23673312 0.1010408 -597.27798 0 1254300 -597.27798 -597.27798 -0.0008630327 0.012359657 -0.00030522579 -0.014643529 -597.27798 0 1254400 -597.27798 -597.27798 -0.0012697115 -0.00093542436 0.0054448822 -0.0083185922 -597.27798 0 1254500 -597.27798 -597.27798 -0.0046925475 -0.0059420048 -0.0016270434 -0.0065085943 -597.27798 0 1254600 -597.27798 -597.27798 -3.2889156e-07 0.00023652675 1.5864591e-05 -0.00025337802 -597.27798 0 1254700 -597.27798 -597.27798 8.6045518e-09 -2.057223e-08 -1.0282002e-08 5.6667887e-08 -597.27798 0 1254791 -597.27798 -597.27798 2.3462987e-09 1.151061e-08 -2.9533138e-09 -1.5184004e-09 -597.27798 0 Loop time of 2.0222 on 1 procs for 1260 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.22717613 -597.277980551 -597.277980551 Force two-norm initial, final = 7.22954 3.27038e-11 Force max component initial, final = 7.01118 1.95352e-11 Final line search alpha, max atom move = 1 1.95352e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5424 | 1.5424 | 1.5424 | 0.0 | 76.28 Neigh | 0.21281 | 0.21281 | 0.21281 | 0.0 | 10.52 Comm | 0.076447 | 0.076447 | 0.076447 | 0.0 | 3.78 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.07 Other | | 0.1888 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 214 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254791 -596.85345 -596.85345 1281.871 -149.40186 83.674845 3911.3402 -596.85345 0 1254800 -596.88756 -596.88756 927.84617 2201.1452 -1169.283 1751.6763 -596.88756 0 1254900 -596.8984 -596.8984 -2.8791727 -5.8207029 -12.153734 9.3369184 -596.8984 0 1255000 -596.8985 -596.8985 29.164998 7.4183662 28.997163 51.079466 -596.8985 0 1255100 -596.89852 -596.89852 0.88526236 2.9414327 2.2071328 -2.4927784 -596.89852 0 1255200 -596.89852 -596.89852 0.64683991 0.059579682 0.75797254 1.1229675 -596.89852 0 1255300 -596.89852 -596.89852 0.45923884 0.49778087 0.46518943 0.41474623 -596.89852 0 1255400 -596.89852 -596.89852 0.00019307107 0.00016512208 0.00018431499 0.00022977615 -596.89852 0 1255500 -596.89852 -596.89852 -1.0652926e-06 8.442389e-05 -0.00020233149 0.00011471172 -596.89852 0 1255526 -596.89852 -596.89852 5.7718996e-06 8.3121278e-06 3.2515747e-06 5.7519963e-06 -596.89852 0 Loop time of 1.27023 on 1 procs for 735 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.853446706 -596.898523158 -596.898523158 Force two-norm initial, final = 6.84273 1.86146e-08 Force max component initial, final = 6.63736 1.41141e-08 Final line search alpha, max atom move = 1 1.41141e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88451 | 0.88451 | 0.88451 | 0.0 | 69.63 Neigh | 0.22995 | 0.22995 | 0.22995 | 0.0 | 18.10 Comm | 0.050291 | 0.050291 | 0.050291 | 0.0 | 3.96 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1045 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 236 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255526 -597.01643 -597.01643 -368.83355 -79.417644 99.02771 -1126.1107 -597.01643 0 1255600 -597.0207 -597.0207 6.6261134 5.7443877 9.453394 4.6805583 -597.0207 0 1255700 -597.0208 -597.0208 0.084048375 -0.60660115 -1.6424447 2.501191 -597.0208 0 1255800 -597.0208 -597.0208 -0.87387886 0.96289964 -4.339455 0.75491882 -597.0208 0 1255900 -597.0208 -597.0208 -0.11389984 -0.37556826 0.69674346 -0.66287473 -597.0208 0 1256000 -597.0208 -597.0208 -0.074771503 0.085403729 -0.085521682 -0.22419655 -597.0208 0 1256100 -597.0208 -597.0208 -0.027260252 -0.15157688 -0.011630584 0.081426713 -597.0208 0 1256200 -597.0208 -597.0208 0.0040206155 0.0058837047 0.0052487688 0.00092937288 -597.0208 0 1256300 -597.0208 -597.0208 -3.0223505e-05 3.7224029e-05 -5.0564063e-05 -7.7330481e-05 -597.0208 0 1256400 -597.0208 -597.0208 3.2875247e-07 1.3582041e-07 5.9495043e-07 2.5548658e-07 -597.0208 0 1256409 -597.0208 -597.0208 1.3202626e-08 -4.0113401e-08 -5.0249006e-08 1.2997028e-07 -597.0208 0 Loop time of 1.41196 on 1 procs for 883 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.016425893 -597.020804602 -597.020804602 Force two-norm initial, final = 1.97844 2.62647e-10 Force max component initial, final = 1.91197 2.20672e-10 Final line search alpha, max atom move = 1 2.20672e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 76.82 Neigh | 0.14274 | 0.14274 | 0.14274 | 0.0 | 10.11 Comm | 0.052873 | 0.052873 | 0.052873 | 0.0 | 3.74 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1305 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256409 -596.64951 -596.64951 1147.4268 -197.40071 121.58678 3518.0943 -596.64951 0 1256500 -596.68514 -596.68514 -76.567953 -62.307673 -207.52894 40.132755 -596.68514 0 1256600 -596.6856 -596.6856 -1.3338865 7.2002665 -9.3225411 -1.8793849 -596.6856 0 1256700 -596.68562 -596.68562 -3.1498411 -4.3995883 -3.638141 -1.4117939 -596.68562 0 1256800 -596.68562 -596.68562 2.6347036 4.7097344 0.855566 2.3388103 -596.68562 0 1256900 -596.68562 -596.68562 0.060475952 0.090906352 0.045838442 0.044683062 -596.68562 0 1256999 -596.68562 -596.68562 -0.0067819559 0.024536617 -0.040963264 -0.0039192209 -596.68562 0 Loop time of 1.067 on 1 procs for 590 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.649505817 -596.685616864 -596.685616864 Force two-norm initial, final = 6.15728 8.15034e-05 Force max component initial, final = 5.97215 6.95674e-05 Final line search alpha, max atom move = 1 6.95674e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73358 | 0.73358 | 0.73358 | 0.0 | 68.75 Neigh | 0.20059 | 0.20059 | 0.20059 | 0.0 | 18.80 Comm | 0.043112 | 0.043112 | 0.043112 | 0.0 | 4.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.08894 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 197 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256999 -596.36989 -596.36989 968.54387 -225.88744 102.00371 3029.5153 -596.36989 0 1257000 -596.37137 -596.37137 -612.07294 -767.00414 -663.33695 -405.87773 -596.37137 0 1257100 -596.39663 -596.39663 -69.560342 -27.964362 -127.00825 -53.708415 -596.39663 0 1257200 -596.39712 -596.39712 -7.107309 -5.7603415 -18.340729 2.779144 -596.39712 0 1257300 -596.39712 -596.39712 0.50346908 -1.556207 -0.10611262 3.1727268 -596.39712 0 1257400 -596.39712 -596.39712 0.10893018 0.15793499 0.13571206 0.033143493 -596.39712 0 1257500 -596.39712 -596.39712 -0.03586415 -0.27397548 -0.17828736 0.34467039 -596.39712 0 1257600 -596.39712 -596.39712 0.0155458 0.011185505 0.040433427 -0.0049815321 -596.39712 0 1257700 -596.39712 -596.39712 0.00015006669 0.0006389349 0.00022083525 -0.00040957007 -596.39712 0 1257779 -596.39712 -596.39712 1.5256604e-07 2.3654205e-07 7.669457e-08 1.444615e-07 -596.39712 0 Loop time of 1.28353 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.369885636 -596.397121141 -596.397121141 Force two-norm initial, final = 5.31025 4.90915e-10 Force max component initial, final = 5.14527 4.01932e-10 Final line search alpha, max atom move = 1 4.01932e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93915 | 0.93915 | 0.93915 | 0.0 | 73.17 Neigh | 0.18118 | 0.18118 | 0.18118 | 0.0 | 14.12 Comm | 0.050388 | 0.050388 | 0.050388 | 0.0 | 3.93 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1118 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257779 -596.13747 -596.13747 802.14135 -219.19807 91.181147 2534.441 -596.13747 0 1257800 -596.15465 -596.15465 -82.225201 44.429872 -303.17414 12.068664 -596.15465 0 1257900 -596.1567 -596.1567 -2.8134376 15.201408 11.275632 -34.917353 -596.1567 0 1258000 -596.15676 -596.15676 -2.5008225 -4.9000211 -1.3550489 -1.2473976 -596.15676 0 1258100 -596.15677 -596.15677 1.3891944 0.76331765 1.2927198 2.1115457 -596.15677 0 1258200 -596.15677 -596.15677 0.1259405 0.17949671 0.1282451 0.070079676 -596.15677 0 1258300 -596.15677 -596.15677 0.24534566 -0.7080147 0.98600345 0.45804823 -596.15677 0 1258400 -596.15677 -596.15677 0.077038255 0.055400605 0.11023683 0.065477329 -596.15677 0 1258500 -596.15677 -596.15677 0.041862256 0.05410644 0.052790378 0.018689951 -596.15677 0 1258518 -596.15677 -596.15677 -0.070115906 -0.04631826 -0.083201931 -0.080827528 -596.15677 0 Loop time of 1.30412 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.137467985 -596.156767152 -596.156767152 Force two-norm initial, final = 4.44689 0.000230112 Force max component initial, final = 4.30626 0.000141414 Final line search alpha, max atom move = 1 0.000141414 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93455 | 0.93455 | 0.93455 | 0.0 | 71.66 Neigh | 0.20115 | 0.20115 | 0.20115 | 0.0 | 15.42 Comm | 0.052054 | 0.052054 | 0.052054 | 0.0 | 3.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.07 Other | | 0.1153 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 202 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258518 -595.95166 -595.95166 649.91755 -179.86525 81.580973 2048.0369 -595.95166 0 1258600 -595.96397 -595.96397 -257.16359 -325.25387 -177.9666 -268.27028 -595.96397 0 1258700 -595.96432 -595.96432 -1.9899238 -0.98795367 0.8758782 -5.8576958 -595.96432 0 1258800 -595.96432 -595.96432 0.65013121 -0.26207498 1.7865704 0.42589823 -595.96432 0 1258900 -595.96432 -595.96432 -0.1429091 -0.36536508 -0.25073901 0.18737678 -595.96432 0 1259000 -595.96432 -595.96432 -0.018326792 0.024593903 -0.029607495 -0.049966785 -595.96432 0 1259018 -595.96432 -595.96432 -0.058191079 -0.11963843 -0.028253227 -0.026681578 -595.96432 0 Loop time of 0.864196 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.951663126 -595.964323526 -595.964323526 Force two-norm initial, final = 3.59309 0.000222531 Force max component initial, final = 3.48107 0.000203418 Final line search alpha, max atom move = 1 0.000203418 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61057 | 0.61057 | 0.61057 | 0.0 | 70.65 Neigh | 0.14432 | 0.14432 | 0.14432 | 0.0 | 16.70 Comm | 0.034807 | 0.034807 | 0.034807 | 0.0 | 4.03 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.07382 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 149 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259018 -595.81111 -595.81111 484.76839 -150.03295 56.405801 1547.9323 -595.81111 0 1259100 -595.81834 -595.81834 -15.891325 -12.206043 -11.742495 -23.725436 -595.81834 0 1259200 -595.81844 -595.81844 2.2173623 -2.4231408 5.5397204 3.5355073 -595.81844 0 1259300 -595.81845 -595.81845 -0.18763313 0.0081252494 0.11486354 -0.68588818 -595.81845 0 1259400 -595.81845 -595.81845 -0.019285336 0.38846782 -0.34266981 -0.10365402 -595.81845 0 1259500 -595.81845 -595.81845 0.0019377747 0.00054386465 0.0020934713 0.003175988 -595.81845 0 1259600 -595.81845 -595.81845 1.280337e-05 3.5649698e-05 3.7786625e-05 -3.5026212e-05 -595.81845 0 1259700 -595.81845 -595.81845 1.2002571e-06 2.6114249e-06 -3.216564e-06 4.2059105e-06 -595.81845 0 1259800 -595.81845 -595.81845 -5.4281524e-09 -4.2141892e-09 -4.9497306e-09 -7.1205372e-09 -595.81845 0 1259871 -595.81845 -595.81845 2.1068462e-08 4.1764757e-08 4.9223294e-08 -2.7782664e-08 -595.81845 0 Loop time of 1.33574 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.811105033 -595.818447881 -595.818447881 Force two-norm initial, final = 2.71753 1.2823e-10 Force max component initial, final = 2.63183 8.37081e-11 Final line search alpha, max atom move = 1 8.37081e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 77.11 Neigh | 0.13023 | 0.13023 | 0.13023 | 0.0 | 9.75 Comm | 0.05121 | 0.05121 | 0.05121 | 0.0 | 3.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1232 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259871 -595.7143 -595.7143 333.95083 -116.27157 48.877721 1069.2463 -595.7143 0 1259900 -595.71747 -595.71747 15.203743 36.088159 -4.5416977 14.064769 -595.71747 0 1260000 -595.71784 -595.71784 -13.326684 -16.514241 -15.984715 -7.4810971 -595.71784 0 1260100 -595.71784 -595.71784 0.084480681 0.092541931 0.04875082 0.11214929 -595.71784 0 1260200 -595.71784 -595.71784 -0.066788513 -0.11718007 -0.043807785 -0.039377686 -595.71784 0 1260300 -595.71784 -595.71784 0.011610834 0.019204829 0.010924746 0.0047029268 -595.71784 0 1260400 -595.71784 -595.71784 1.540855e-05 2.2906981e-05 -2.8379599e-05 5.1698269e-05 -595.71784 0 1260500 -595.71784 -595.71784 6.1196967e-08 -4.1540869e-07 1.2162403e-07 4.7737556e-07 -595.71784 0 1260600 -595.71784 -595.71784 -7.2995811e-10 -2.7932472e-10 4.1029977e-08 -4.2940527e-08 -595.71784 0 1260621 -595.71784 -595.71784 -1.0292568e-08 -8.245608e-09 -1.1985985e-08 -1.0646112e-08 -595.71784 0 Loop time of 1.20614 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.714300911 -595.717837025 -595.717837025 Force two-norm initial, final = 1.87941 3.81715e-11 Force max component initial, final = 1.81838 2.03865e-11 Final line search alpha, max atom move = 1 2.03865e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94201 | 0.94201 | 0.94201 | 0.0 | 78.10 Neigh | 0.10181 | 0.10181 | 0.10181 | 0.0 | 8.44 Comm | 0.045675 | 0.045675 | 0.045675 | 0.0 | 3.79 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.1156 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260621 -595.66013 -595.66013 200.26273 -39.210258 27.994516 612.00392 -595.66013 0 1260700 -595.66125 -595.66125 -1.0181893 1.1205089 3.9324454 -8.1075221 -595.66125 0 1260800 -595.66128 -595.66128 -1.3371583 -2.013992 -2.3608782 0.36339534 -595.66128 0 1260900 -595.66128 -595.66128 0.69552942 1.7362341 0.16852637 0.18182782 -595.66128 0 1261000 -595.66128 -595.66128 -0.17945804 0.10487069 0.57317422 -1.216419 -595.66128 0 1261100 -595.66128 -595.66128 0.0024239458 0.0085133433 0.004802068 -0.0060435738 -595.66128 0 1261200 -595.66128 -595.66128 -7.933748e-05 0.00016075464 -1.4881404e-05 -0.00038388567 -595.66128 0 1261300 -595.66128 -595.66128 4.1632172e-07 7.4900955e-07 5.1107821e-07 -1.1122593e-08 -595.66128 0 1261400 -595.66128 -595.66128 -4.4941885e-09 -3.6446727e-08 -1.400387e-08 3.6968032e-08 -595.66128 0 1261411 -595.66128 -595.66128 6.1151158e-08 7.3452354e-08 -4.3947166e-08 1.5394829e-07 -595.66128 0 Loop time of 1.22704 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.660132084 -595.661275664 -595.661275664 Force two-norm initial, final = 1.07068 3.03742e-10 Force max component initial, final = 1.04095 2.61851e-10 Final line search alpha, max atom move = 1 2.61851e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95905 | 0.95905 | 0.95905 | 0.0 | 78.16 Neigh | 0.10695 | 0.10695 | 0.10695 | 0.0 | 8.72 Comm | 0.045614 | 0.045614 | 0.045614 | 0.0 | 3.72 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.07 Other | | 0.1144 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261411 -595.64825 -595.64825 37.030948 -16.855338 2.9231797 125.025 -595.64825 0 1261500 -595.64831 -595.64831 -1.3031181 -1.1232943 -1.9358841 -0.85017611 -595.64831 0 1261600 -595.64831 -595.64831 0.082399722 0.42972448 -0.29144488 0.10891957 -595.64831 0 1261700 -595.64831 -595.64831 0.17495789 0.7943061 -0.20837814 -0.061054292 -595.64831 0 1261800 -595.64831 -595.64831 -0.00038928603 -0.02248444 0.019305054 0.0020115275 -595.64831 0 1261900 -595.64831 -595.64831 3.436204e-05 5.2761457e-05 2.4501014e-05 2.5823649e-05 -595.64831 0 1262000 -595.64831 -595.64831 5.2902774e-07 -9.4077205e-06 1.8001627e-06 9.194641e-06 -595.64831 0 1262078 -595.64831 -595.64831 -6.1758091e-08 -1.2314312e-07 -3.3096416e-08 -2.9034742e-08 -595.64831 0 Loop time of 1.00717 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.648253856 -595.648311033 -595.648311033 Force two-norm initial, final = 0.22136 2.44111e-10 Force max component initial, final = 0.212675 2.09478e-10 Final line search alpha, max atom move = 1 2.09478e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.824 | 0.824 | 0.824 | 0.0 | 81.81 Neigh | 0.046974 | 0.046974 | 0.046974 | 0.0 | 4.66 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 3.60 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.07 Other | | 0.09906 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262078 -595.67827 -595.67827 -93.384936 35.460754 -11.416859 -304.1987 -595.67827 0 1262100 -595.67853 -595.67853 58.607961 -18.278991 66.000097 128.10277 -595.67853 0 1262200 -595.67857 -595.67857 -8.6653782 -10.886646 -19.593023 4.4835337 -595.67857 0 1262300 -595.67857 -595.67857 -0.72039952 -1.4735422 -0.90583611 0.21817974 -595.67857 0 1262400 -595.67857 -595.67857 0.1392833 0.024682864 0.045110495 0.34805655 -595.67857 0 1262500 -595.67857 -595.67857 -0.0030717623 0.0048289371 -0.0062765425 -0.0077676815 -595.67857 0 1262600 -595.67857 -595.67857 -0.039064459 -0.045482403 -0.053402911 -0.018308064 -595.67857 0 1262700 -595.67857 -595.67857 -0.015157209 -0.019756467 -0.016662261 -0.009052901 -595.67857 0 1262800 -595.67857 -595.67857 -0.0025997039 -0.0011084946 -0.0044434172 -0.0022471998 -595.67857 0 1262900 -595.67857 -595.67857 -3.4659607e-06 0.0001127736 -2.6270038e-05 -9.6901449e-05 -595.67857 0 1262918 -595.67857 -595.67857 -3.7525482e-06 -9.4030704e-07 -2.6668318e-06 -7.6505057e-06 -595.67857 0 Loop time of 1.31438 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.678266509 -595.678571476 -595.678571476 Force two-norm initial, final = 0.535192 1.69724e-08 Force max component initial, final = 0.51747 1.30142e-08 Final line search alpha, max atom move = 1 1.30142e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 79.63 Neigh | 0.089778 | 0.089778 | 0.089778 | 0.0 | 6.83 Comm | 0.049345 | 0.049345 | 0.049345 | 0.0 | 3.75 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.03 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.07 Other | | 0.1273 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262918 -595.7505 -595.7505 -220.70271 91.341351 -17.583113 -735.86636 -595.7505 0 1263000 -595.75226 -595.75226 -10.0487 -0.89633881 -11.403808 -17.845954 -595.75226 0 1263100 -595.7523 -595.7523 2.6347139 5.9803983 1.2740551 0.64968835 -595.7523 0 1263200 -595.75231 -595.75231 0.97780968 1.3247344 0.91638039 0.6923143 -595.75231 0 1263300 -595.75231 -595.75231 0.0093133616 0.015245799 0.0033504001 0.0093438853 -595.75231 0 1263378 -595.75231 -595.75231 3.66703e-05 -0.0011428009 -9.8665901e-05 0.0013514777 -595.75231 0 Loop time of 0.77599 on 1 procs for 460 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.750498735 -595.752308948 -595.752308948 Force two-norm initial, final = 1.29499 4.55442e-06 Force max component initial, final = 1.25172 2.29888e-06 Final line search alpha, max atom move = 1 2.29888e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54786 | 0.54786 | 0.54786 | 0.0 | 70.60 Neigh | 0.1314 | 0.1314 | 0.1314 | 0.0 | 16.93 Comm | 0.031223 | 0.031223 | 0.031223 | 0.0 | 4.02 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.06 Other | | 0.06494 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263378 -595.86583 -595.86583 -365.84155 109.06605 -42.585911 -1164.0048 -595.86583 0 1263400 -595.87 -595.87 41.760622 72.860793 37.979778 14.441296 -595.87 0 1263500 -595.8704 -595.8704 -10.296569 -34.739249 -10.284713 14.134256 -595.8704 0 1263600 -595.87043 -595.87043 -0.80914805 -2.75565 0.26334673 0.064859154 -595.87043 0 1263700 -595.87043 -595.87043 0.88523403 1.6575221 1.5391732 -0.54099315 -595.87043 0 1263800 -595.87043 -595.87043 -0.12186209 -0.15691491 -0.063771478 -0.14489988 -595.87043 0 1263900 -595.87043 -595.87043 -0.08790684 -0.032959776 -0.14156672 -0.089194028 -595.87043 0 1264000 -595.87043 -595.87043 -0.057991346 -0.071268982 -0.0527939 -0.049911155 -595.87043 0 1264100 -595.87043 -595.87043 0.0013963324 0.0013566669 0.0013962215 0.0014361088 -595.87043 0 1264200 -595.87043 -595.87043 -1.8750598e-07 -3.5435121e-07 -3.1056914e-07 1.0240242e-07 -595.87043 0 1264203 -595.87043 -595.87043 -1.1071962e-07 -1.3132921e-07 -8.2916586e-08 -1.1791305e-07 -595.87043 0 Loop time of 1.34566 on 1 procs for 825 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.865832695 -595.870433192 -595.870433192 Force two-norm initial, final = 2.04253 6.06963e-10 Force max component initial, final = 1.97976 2.23321e-10 Final line search alpha, max atom move = 1 2.23321e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 75.48 Neigh | 0.15346 | 0.15346 | 0.15346 | 0.0 | 11.40 Comm | 0.051929 | 0.051929 | 0.051929 | 0.0 | 3.86 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.1234 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 143 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264203 -596.0255 -596.0255 -500.72665 133.44266 -58.240984 -1577.3816 -596.0255 0 1264300 -596.03398 -596.03398 -0.51571691 -50.226792 -37.139661 85.819302 -596.03398 0 1264400 -596.03411 -596.03411 -9.5565932 -19.414395 0.75249347 -10.007879 -596.03411 0 1264500 -596.03412 -596.03412 -2.1812099 -5.1458434 0.84542872 -2.2432151 -596.03412 0 1264600 -596.03412 -596.03412 -0.1908586 0.3449112 0.83900806 -1.7564951 -596.03412 0 1264700 -596.03412 -596.03412 -0.30208233 -0.036085873 -0.56876946 -0.30139164 -596.03412 0 1264800 -596.03412 -596.03412 -0.22422393 -0.19491429 -0.31149075 -0.16626675 -596.03412 0 1264900 -596.03412 -596.03412 0.02939418 0.0079324648 6.722917e-05 0.080182845 -596.03412 0 1265000 -596.03412 -596.03412 -0.016458502 -0.0059501907 -0.004376237 -0.03904908 -596.03412 0 1265100 -596.03412 -596.03412 -7.4886791e-05 0.00025239261 -0.00055336238 7.6309403e-05 -596.03412 0 1265200 -596.03412 -596.03412 -5.4163669e-06 -6.2459763e-06 -3.7234478e-06 -6.2796766e-06 -596.03412 0 1265300 -596.03412 -596.03412 6.548359e-08 -6.2351233e-07 7.468528e-07 7.3110299e-08 -596.03412 0 1265400 -596.03412 -596.03412 5.134962e-08 1.001417e-07 4.2986462e-08 1.0920704e-08 -596.03412 0 1265438 -596.03412 -596.03412 -1.3686722e-08 -1.3847652e-08 -1.153011e-08 -1.5682403e-08 -596.03412 0 Loop time of 1.95856 on 1 procs for 1235 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.025495471 -596.034122227 -596.034122227 Force two-norm initial, final = 2.76599 4.13204e-11 Force max component initial, final = 2.68233 2.66678e-11 Final line search alpha, max atom move = 1 2.66678e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 75.61 Neigh | 0.22467 | 0.22467 | 0.22467 | 0.0 | 11.47 Comm | 0.075303 | 0.075303 | 0.075303 | 0.0 | 3.84 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.07 Other | | 0.176 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265438 -596.23096 -596.23096 -630.92509 162.43836 -77.814597 -1977.399 -596.23096 0 1265500 -596.24433 -596.24433 39.545729 79.841093 64.614838 -25.818744 -596.24433 0 1265600 -596.24481 -596.24481 1.8657525 3.5245492 2.9315509 -0.85884266 -596.24481 0 1265700 -596.24481 -596.24481 -1.269698 -2.0541704 -2.074931 0.32000741 -596.24481 0 1265800 -596.24481 -596.24481 1.145913 0.56599839 4.2867861 -1.4150455 -596.24481 0 1265900 -596.24481 -596.24481 0.035041154 0.39060598 -0.039809208 -0.24567331 -596.24481 0 1265932 -596.24481 -596.24481 -0.21692852 -0.28596266 -0.25038612 -0.11443677 -596.24481 0 Loop time of 0.884482 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.230961045 -596.244814532 -596.244814532 Force two-norm initial, final = 3.46735 0.000681091 Force max component initial, final = 3.36168 0.000485975 Final line search alpha, max atom move = 1 0.000485975 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 67.58 Neigh | 0.17746 | 0.17746 | 0.17746 | 0.0 | 20.06 Comm | 0.036334 | 0.036334 | 0.036334 | 0.0 | 4.11 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.07234 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265932 -596.4833 -596.4833 -754.95986 176.49942 -83.85626 -2357.5228 -596.4833 0 1266000 -596.5028 -596.5028 -103.66886 -28.468909 -57.755325 -224.78235 -596.5028 0 1266100 -596.50344 -596.50344 -1.922101 -2.2252231 -1.3100472 -2.2310329 -596.50344 0 1266200 -596.50345 -596.50345 3.0289055 4.886807 2.0890341 2.1108754 -596.50345 0 1266300 -596.50345 -596.50345 0.20106609 0.19927755 0.21199392 0.1919268 -596.50345 0 1266400 -596.50345 -596.50345 0.29413032 -0.069419716 0.85693028 0.094880393 -596.50345 0 1266500 -596.50345 -596.50345 0.030963452 -0.011153507 0.075310045 0.028733819 -596.50345 0 1266600 -596.50345 -596.50345 0.026683823 0.06947619 0.072325713 -0.061750435 -596.50345 0 1266700 -596.50345 -596.50345 -0.045676336 -0.048536943 -0.038593278 -0.049898787 -596.50345 0 1266800 -596.50345 -596.50345 0.0001051373 0.00044462215 0.00020497152 -0.00033418177 -596.50345 0 1266900 -596.50345 -596.50345 0.00011941189 -0.00017646025 0.00015056751 0.00038412839 -596.50345 0 1267000 -596.50345 -596.50345 -2.4212774e-05 6.1033014e-06 -5.5110205e-05 -2.3631417e-05 -596.50345 0 1267003 -596.50345 -596.50345 -1.3639385e-05 -4.1195345e-05 -5.3322739e-05 5.359993e-05 -596.50345 0 Loop time of 1.7281 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.483299999 -596.503454935 -596.503454935 Force two-norm initial, final = 4.13155 1.46467e-07 Force max component initial, final = 4.0066 9.10934e-08 Final line search alpha, max atom move = 1 9.10934e-08 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 75.56 Neigh | 0.1974 | 0.1974 | 0.1974 | 0.0 | 11.42 Comm | 0.066506 | 0.066506 | 0.066506 | 0.0 | 3.85 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1571 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 204 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267003 -596.78292 -596.78292 -880.42179 173.37762 -104.67321 -2709.9698 -596.78292 0 1267100 -596.80981 -596.80981 10.372493 4.1816839 18.548478 8.3873173 -596.80981 0 1267200 -596.81014 -596.81014 5.5001049 3.9545325 15.283767 -2.7379849 -596.81014 0 1267300 -596.81014 -596.81014 0.045142693 -0.06872697 0.024236569 0.17991848 -596.81014 0 1267400 -596.81014 -596.81014 0.03403753 -0.040803947 0.05504864 0.087867898 -596.81014 0 1267500 -596.81014 -596.81014 0.0024409357 0.00092293831 0.0027240422 0.0036758265 -596.81014 0 1267600 -596.81014 -596.81014 0.00016952459 0.0033243395 -0.0020495441 -0.0007662216 -596.81014 0 1267700 -596.81014 -596.81014 7.931255e-06 8.4508988e-06 9.0371012e-06 6.3057649e-06 -596.81014 0 1267743 -596.81014 -596.81014 -3.6938933e-08 -2.0536528e-08 -3.2556139e-09 -8.7024657e-08 -596.81014 0 Loop time of 1.23714 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.782923689 -596.810144283 -596.810144283 Force two-norm initial, final = 4.74671 5.08084e-10 Force max component initial, final = 4.60378 1.47842e-10 Final line search alpha, max atom move = 1 1.47842e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9061 | 0.9061 | 0.9061 | 0.0 | 73.24 Neigh | 0.17439 | 0.17439 | 0.17439 | 0.0 | 14.10 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 3.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.1081 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51999 ave 51999 max 51999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51999 Ave neighs/atom = 448.267 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267743 -597.12712 -597.12712 -991.608 156.93915 -100.62872 -3031.1344 -597.12712 0 1267800 -597.15948 -597.15948 -11.472222 -8.7401722 9.0229699 -34.699463 -597.15948 0 1267900 -597.16136 -597.16136 -4.7842865 34.562398 -26.481974 -22.433284 -597.16136 0 1268000 -597.16137 -597.16137 -5.5531681 -5.9973254 -0.24048138 -10.421698 -597.16137 0 1268100 -597.16138 -597.16138 0.2693286 -0.34236977 -1.0237975 2.1741531 -597.16138 0 1268200 -597.16138 -597.16138 0.094145687 -0.22626122 -0.12582193 0.63452022 -597.16138 0 1268300 -597.16138 -597.16138 -0.021791654 -0.006060963 -0.0079725081 -0.051341491 -597.16138 0 1268400 -597.16138 -597.16138 0.033564676 0.065472086 0.020052733 0.015169207 -597.16138 0 1268500 -597.16138 -597.16138 0.0012769156 0.0017156672 0.00045227731 0.0016628024 -597.16138 0 1268600 -597.16138 -597.16138 3.9027257e-08 4.8123444e-07 -3.4735238e-08 -3.2941743e-07 -597.16138 0 1268700 -597.16138 -597.16138 -4.6186719e-09 1.3267403e-08 -3.7049865e-08 9.9264456e-09 -597.16138 0 1268783 -597.16138 -597.16138 2.2214679e-08 4.9027861e-08 -5.4464248e-09 2.3062601e-08 -597.16138 0 Loop time of 1.62609 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.127115836 -597.161376234 -597.161376234 Force two-norm initial, final = 5.30303 9.93925e-11 Force max component initial, final = 5.14706 8.3204e-11 Final line search alpha, max atom move = 1 8.3204e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 76.55 Neigh | 0.17289 | 0.17289 | 0.17289 | 0.0 | 10.63 Comm | 0.061027 | 0.061027 | 0.061027 | 0.0 | 3.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.07 Other | | 0.146 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268783 -597.50738 -597.50738 -1056.8156 114.99761 -90.207389 -3195.2371 -597.50738 0 1268800 -597.54073 -597.54073 134.35319 -107.244 237.8214 272.48218 -597.54073 0 1268900 -597.54649 -597.54649 -153.2196 -113.91286 -16.857525 -328.88842 -597.54649 0 1269000 -597.54685 -597.54685 -8.8873092 -4.1665663 -32.209942 9.7145809 -597.54685 0 1269100 -597.54687 -597.54687 3.1183699 4.5622437 3.6258332 1.1670327 -597.54687 0 1269200 -597.54688 -597.54688 -0.22908988 -0.60963879 -0.13936384 0.061733001 -597.54688 0 1269300 -597.54688 -597.54688 0.17774262 -0.08697074 0.62342018 -0.003221566 -597.54688 0 1269400 -597.54688 -597.54688 0.067684576 0.09336684 -0.087011119 0.19669801 -597.54688 0 1269500 -597.54688 -597.54688 -0.065090382 -0.29723134 0.30397661 -0.20201641 -597.54688 0 1269600 -597.54688 -597.54688 -0.011928254 -0.0076671576 -0.0064805469 -0.021637057 -597.54688 0 1269700 -597.54688 -597.54688 2.9953827e-05 3.0970145e-05 2.3814462e-05 3.5076873e-05 -597.54688 0 1269800 -597.54688 -597.54688 -3.2479489e-06 -3.2069149e-06 -2.8888496e-06 -3.6480822e-06 -597.54688 0 1269860 -597.54688 -597.54688 3.7482553e-10 4.8527599e-09 -1.2092444e-08 8.3641603e-09 -597.54688 0 Loop time of 1.80562 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.507380717 -597.546875984 -597.546875984 Force two-norm initial, final = 5.59009 3.45544e-10 Force max component initial, final = 5.42304 5.78684e-11 Final line search alpha, max atom move = 1 5.78684e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 73.55 Neigh | 0.24587 | 0.24587 | 0.24587 | 0.0 | 13.62 Comm | 0.070204 | 0.070204 | 0.070204 | 0.0 | 3.89 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.07 Other | | 0.16 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 232 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269860 -597.90529 -597.90529 -1081.781 47.465981 -66.084219 -3226.7247 -597.90529 0 1269900 -597.94378 -597.94378 -502.80237 -334.16603 -464.64417 -709.5969 -597.94378 0 1270000 -597.94632 -597.94632 -5.7572874 -9.1593108 -1.5221034 -6.5904481 -597.94632 0 1270100 -597.94635 -597.94635 -2.2742783 -1.9387429 -4.5832481 -0.30084393 -597.94635 0 1270200 -597.94635 -597.94635 1.4392399 -0.48267896 6.8677385 -2.0673399 -597.94635 0 1270300 -597.94635 -597.94635 0.18235044 0.14878727 0.16042115 0.2378429 -597.94635 0 1270400 -597.94635 -597.94635 0.082393285 0.09781703 0.12626343 0.023099395 -597.94635 0 1270500 -597.94635 -597.94635 0.35549831 0.22903906 0.0086303499 0.82882551 -597.94635 0 1270600 -597.94635 -597.94635 -0.20753092 -0.16429084 -0.18510366 -0.27319825 -597.94635 0 1270700 -597.94635 -597.94635 -0.14304461 -0.15819877 -0.21192916 -0.059005906 -597.94635 0 1270800 -597.94635 -597.94635 -0.11935152 -0.15729991 -0.1554401 -0.045314549 -597.94635 0 1270900 -597.94635 -597.94635 -0.023360671 -0.039966204 -0.043812153 0.013696344 -597.94635 0 1271000 -597.94635 -597.94635 -0.017332882 -0.03346623 -0.034166502 0.015634085 -597.94635 0 1271100 -597.94635 -597.94635 -0.00075981544 0.0018814115 -0.011471847 0.0073109891 -597.94635 0 1271178 -597.94635 -597.94635 0.00090855331 0.0080349899 0.0097788092 -0.015088139 -597.94635 0 Loop time of 2.05175 on 1 procs for 1318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.905290337 -597.946351985 -597.946351985 Force two-norm initial, final = 5.64307 3.41186e-05 Force max component initial, final = 5.47366 2.55965e-05 Final line search alpha, max atom move = 1 2.55965e-05 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 77.76 Neigh | 0.1872 | 0.1872 | 0.1872 | 0.0 | 9.12 Comm | 0.077688 | 0.077688 | 0.077688 | 0.0 | 3.79 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.07 Other | | 0.1897 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271178 -598.28948 -598.28948 -1018.3078 -38.010742 -11.725191 -3005.1874 -598.28948 0 1271200 -598.32131 -598.32131 -88.280184 19.482581 -106.59771 -177.72543 -598.32131 0 1271300 -598.32533 -598.32533 109.43947 48.095896 -26.726799 306.94931 -598.32533 0 1271400 -598.32549 -598.32549 -5.5072331 -6.818824 4.1922227 -13.895098 -598.32549 0 1271500 -598.3255 -598.3255 0.53454514 0.60109428 0.51983563 0.4827055 -598.3255 0 1271600 -598.3255 -598.3255 0.29490761 0.75036524 -0.81954095 0.95389853 -598.3255 0 1271700 -598.3255 -598.3255 0.5452724 -0.56740391 2.1076251 0.095596021 -598.3255 0 1271800 -598.3255 -598.3255 0.78270504 1.0906166 1.0041619 0.25333659 -598.3255 0 1271900 -598.3255 -598.3255 0.070218378 0.47767561 -0.29949626 0.032475785 -598.3255 0 1272000 -598.3255 -598.3255 0.00096968633 0.0010716461 -0.010529966 0.012367379 -598.3255 0 1272100 -598.3255 -598.3255 2.7401176e-05 1.9198756e-05 6.2648492e-05 3.5628075e-07 -598.3255 0 1272200 -598.3255 -598.3255 -1.5086216e-06 -8.2819433e-06 1.3950616e-05 -1.0194538e-05 -598.3255 0 1272253 -598.3255 -598.3255 1.03227e-06 2.2732078e-06 -2.8950203e-07 1.1131043e-06 -598.3255 0 Loop time of 1.76839 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.289483949 -598.325500441 -598.325500441 Force two-norm initial, final = 5.25666 4.39402e-09 Force max component initial, final = 5.09525 3.85195e-09 Final line search alpha, max atom move = 1 3.85195e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 74.17 Neigh | 0.23065 | 0.23065 | 0.23065 | 0.0 | 13.04 Comm | 0.06803 | 0.06803 | 0.06803 | 0.0 | 3.85 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.07 Other | | 0.1566 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 218 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272253 -598.61151 -598.61151 -843.24662 -162.10001 78.551979 -2446.1918 -598.61151 0 1272300 -598.63412 -598.63412 -23.739972 3.7397965 -57.490132 -17.469579 -598.63412 0 1272400 -598.63523 -598.63523 3.3753955 2.1834484 -5.624099 13.566837 -598.63523 0 1272500 -598.63525 -598.63525 -0.34201998 2.1154297 -0.70502026 -2.4364694 -598.63525 0 1272600 -598.63525 -598.63525 -0.06123073 -0.26611816 -0.21085436 0.29328033 -598.63525 0 1272700 -598.63525 -598.63525 -0.17605643 -0.13936307 -0.14872549 -0.24008071 -598.63525 0 1272800 -598.63525 -598.63525 -0.069830261 -0.064064817 -0.050677802 -0.094748164 -598.63525 0 1272900 -598.63525 -598.63525 -0.0082312953 -0.0099687553 -0.0019451241 -0.012780007 -598.63525 0 1272944 -598.63525 -598.63525 -0.002507673 0.019878745 -0.015396056 -0.012005707 -598.63525 0 Loop time of 1.1974 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.611509029 -598.635253145 -598.635253145 Force two-norm initial, final = 4.29041 4.90766e-05 Force max component initial, final = 4.14557 3.36737e-05 Final line search alpha, max atom move = 1 3.36737e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86807 | 0.86807 | 0.86807 | 0.0 | 72.50 Neigh | 0.17601 | 0.17601 | 0.17601 | 0.0 | 14.70 Comm | 0.047111 | 0.047111 | 0.047111 | 0.0 | 3.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.1053 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272944 -598.8138 -598.8138 -521.94056 -284.64977 198.65833 -1479.8302 -598.8138 0 1273000 -598.82207 -598.82207 51.580751 156.92128 -80.413801 78.234775 -598.82207 0 1273100 -598.82238 -598.82238 -15.470007 -35.003739 -1.7952155 -9.6110668 -598.82238 0 1273200 -598.82238 -598.82238 1.0317158 -1.5492913 3.8198064 0.82463219 -598.82238 0 1273300 -598.82238 -598.82238 0.45909362 0.59057118 0.62549138 0.1612183 -598.82238 0 1273400 -598.82238 -598.82238 0.068590962 0.028116192 -0.020242622 0.19789932 -598.82238 0 1273500 -598.82238 -598.82238 0.008687356 0.0051405628 0.027293273 -0.0063717677 -598.82238 0 1273600 -598.82238 -598.82238 0.00021566733 0.00017368662 0.00018629347 0.00028702189 -598.82238 0 1273700 -598.82238 -598.82238 1.6504749e-05 1.6372868e-05 1.6861453e-05 1.6279926e-05 -598.82238 0 1273773 -598.82238 -598.82238 -2.1481163e-08 -1.0781142e-08 -3.5476306e-08 -1.8186041e-08 -598.82238 0 Loop time of 1.40754 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.813801171 -598.822382492 -598.822382492 Force two-norm initial, final = 2.65685 7.38641e-11 Force max component initial, final = 2.50696 6.00844e-11 Final line search alpha, max atom move = 1 6.00844e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 72.84 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 14.29 Comm | 0.055351 | 0.055351 | 0.055351 | 0.0 | 3.93 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1246 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 201 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273773 -598.85412 -598.85412 -109.89325 -402.64471 330.56738 -257.60243 -598.85412 0 1273800 -598.85438 -598.85438 4.6861018 12.773221 3.6980036 -2.4129191 -598.85438 0 1273900 -598.85441 -598.85441 -1.083599 -0.56140617 -0.50523715 -2.1841536 -598.85441 0 1274000 -598.85441 -598.85441 -0.056360894 0.13964088 -0.32312255 0.014398989 -598.85441 0 1274100 -598.85441 -598.85441 0.028320492 0.0074215206 -0.10359681 0.18113676 -598.85441 0 1274200 -598.85441 -598.85441 0.12044297 0.042376908 0.13070604 0.18824596 -598.85441 0 1274300 -598.85441 -598.85441 -0.00035954547 0.005439606 0.0010087077 -0.0075269501 -598.85441 0 1274400 -598.85441 -598.85441 0.0142517 0.010787136 0.019609584 0.01235838 -598.85441 0 1274500 -598.85441 -598.85441 -0.00021710291 -0.001058645 0.00089244002 -0.0004851037 -598.85441 0 1274593 -598.85441 -598.85441 1.3872796e-05 1.4934698e-05 7.4328919e-06 1.9250797e-05 -598.85441 0 Loop time of 1.26182 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.854119484 -598.854409784 -598.854409784 Force two-norm initial, final = 0.990479 6.2354e-08 Force max component initial, final = 0.681972 3.26057e-08 Final line search alpha, max atom move = 1 3.26057e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9968 | 0.9968 | 0.9968 | 0.0 | 79.00 Neigh | 0.097679 | 0.097679 | 0.097679 | 0.0 | 7.74 Comm | 0.047172 | 0.047172 | 0.047172 | 0.0 | 3.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.1191 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274593 -598.73593 -598.73593 328.14508 -470.75922 452.51386 1002.6806 -598.73593 0 1274600 -598.73849 -598.73849 -116.95181 -120.47237 -156.13737 -74.245687 -598.73849 0 1274700 -598.73959 -598.73959 -19.53962 -27.559491 1.1977975 -32.257165 -598.73959 0 1274800 -598.73963 -598.73963 0.88236403 4.0575403 0.56384571 -1.974294 -598.73963 0 1274900 -598.73963 -598.73963 -1.4699034 -0.65397543 -2.3288483 -1.4268865 -598.73963 0 1275000 -598.73963 -598.73963 -0.010506051 -0.051521263 -0.0062912744 0.026294384 -598.73963 0 1275100 -598.73963 -598.73963 -0.0019890717 -0.0092810084 0.0034627411 -0.00014894782 -598.73963 0 1275200 -598.73963 -598.73963 -4.6166134e-05 -0.00039760418 2.5504541e-05 0.00023360124 -598.73963 0 1275300 -598.73963 -598.73963 1.5706128e-06 3.2357038e-06 -2.3588668e-08 1.4997232e-06 -598.73963 0 1275345 -598.73963 -598.73963 -2.8689702e-07 1.3577925e-06 3.0706454e-06 -5.289129e-06 -598.73963 0 Loop time of 1.20753 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.735934498 -598.739632741 -598.739632741 Force two-norm initial, final = 2.07474 1.15622e-08 Force max component initial, final = 1.6982 8.95759e-09 Final line search alpha, max atom move = 1 8.95759e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91253 | 0.91253 | 0.91253 | 0.0 | 75.57 Neigh | 0.13976 | 0.13976 | 0.13976 | 0.0 | 11.57 Comm | 0.045572 | 0.045572 | 0.045572 | 0.0 | 3.77 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.1086 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275345 -598.50677 -598.50677 657.20921 -503.66806 522.49097 1952.8047 -598.50677 0 1275400 -598.51941 -598.51941 -20.043524 167.29117 -54.630354 -172.79138 -598.51941 0 1275500 -598.51996 -598.51996 16.634542 23.984604 13.862297 12.056726 -598.51996 0 1275600 -598.51998 -598.51998 3.7398412 0.079338471 10.668134 0.47205142 -598.51998 0 1275700 -598.51998 -598.51998 0.29306502 0.30190078 0.40141988 0.17587441 -598.51998 0 1275800 -598.51998 -598.51998 -0.013974913 -0.020150106 3.8924701e-05 -0.021813557 -598.51998 0 1275900 -598.51998 -598.51998 -0.00048768632 -0.00013090371 -0.0004717908 -0.00086036444 -598.51998 0 1275995 -598.51998 -598.51998 9.3664343e-05 0.0001454213 1.9307083e-05 0.00011626465 -598.51998 0 Loop time of 1.09231 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.506769341 -598.519977904 -598.519977904 Force two-norm initial, final = 3.6336 7.76134e-07 Force max component initial, final = 3.3078 2.46431e-07 Final line search alpha, max atom move = 1 2.46431e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79406 | 0.79406 | 0.79406 | 0.0 | 72.70 Neigh | 0.1607 | 0.1607 | 0.1607 | 0.0 | 14.71 Comm | 0.042205 | 0.042205 | 0.042205 | 0.0 | 3.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.09449 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275995 -598.22758 -598.22758 859.05215 -462.79202 532.25299 2507.6955 -598.22758 0 1276000 -598.23959 -598.23959 -2447.1189 -3122.1887 -1833.0796 -2386.0885 -598.23959 0 1276100 -598.24802 -598.24802 21.556545 92.904099 -17.531697 -10.702765 -598.24802 0 1276200 -598.24815 -598.24815 49.324975 41.016897 50.707098 56.25093 -598.24815 0 1276300 -598.24816 -598.24816 0.0050936539 0.47694948 -0.12153778 -0.34013074 -598.24816 0 1276400 -598.24816 -598.24816 0.85084167 1.2924508 1.1228574 0.13721682 -598.24816 0 1276500 -598.24816 -598.24816 0.023860411 0.16313028 0.036823219 -0.12837227 -598.24816 0 1276600 -598.24816 -598.24816 0.016312175 0.021910438 0.050453924 -0.023427838 -598.24816 0 1276700 -598.24816 -598.24816 -0.022540345 -0.016873126 -0.022099277 -0.028648633 -598.24816 0 1276734 -598.24816 -598.24816 0.0041141276 0.0052675402 0.0045527968 0.0025220456 -598.24816 0 Loop time of 1.25847 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.227581487 -598.248163942 -598.248163942 Force two-norm initial, final = 4.54687 2.80654e-05 Force max component initial, final = 4.24877 8.92907e-06 Final line search alpha, max atom move = 1 8.92907e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93415 | 0.93415 | 0.93415 | 0.0 | 74.23 Neigh | 0.16181 | 0.16181 | 0.16181 | 0.0 | 12.86 Comm | 0.048043 | 0.048043 | 0.048043 | 0.0 | 3.82 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.07 Other | | 0.1134 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276734 -597.94393 -597.94393 900.53416 -433.12852 491.802 2642.929 -597.94393 0 1276800 -597.96572 -597.96572 191.78443 204.82192 282.47546 88.055926 -597.96572 0 1276900 -597.96627 -597.96627 7.0070615 1.5608226 12.59028 6.8700824 -597.96627 0 1277000 -597.96628 -597.96628 9.3469994 23.737603 10.311331 -6.0079358 -597.96628 0 1277100 -597.96628 -597.96628 1.3757498 6.868234 -3.1991518 0.45816708 -597.96628 0 1277200 -597.96628 -597.96628 0.25528147 -0.89498792 1.1429723 0.51786004 -597.96628 0 1277300 -597.96628 -597.96628 0.26941692 0.99656715 0.38039161 -0.56870801 -597.96628 0 1277400 -597.96628 -597.96628 -0.052793417 -0.16858511 -0.069323174 0.079528034 -597.96628 0 1277500 -597.96628 -597.96628 -0.00079892586 0.0043264294 -0.0058274423 -0.0008957646 -597.96628 0 1277600 -597.96628 -597.96628 6.9928712e-05 -0.00040337244 4.2589534e-05 0.00057056904 -597.96628 0 1277700 -597.96628 -597.96628 -4.7369616e-06 -1.8039024e-06 -5.5855946e-06 -6.8213877e-06 -597.96628 0 1277800 -597.96628 -597.96628 -5.683122e-08 3.454504e-07 -2.8306563e-07 -2.3287842e-07 -597.96628 0 1277900 -597.96628 -597.96628 -2.1739546e-07 -2.9656433e-07 -1.0245653e-07 -2.5316552e-07 -597.96628 0 1277944 -597.96628 -597.96628 -3.7916458e-09 -8.1704202e-09 1.8911369e-08 -2.2115886e-08 -597.96628 0 Loop time of 1.94584 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.943932391 -597.966281334 -597.966281334 Force two-norm initial, final = 4.75392 5.20005e-11 Force max component initial, final = 4.47934 3.74808e-11 Final line search alpha, max atom move = 1 3.74808e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 77.30 Neigh | 0.18387 | 0.18387 | 0.18387 | 0.0 | 9.45 Comm | 0.0738 | 0.0738 | 0.0738 | 0.0 | 3.79 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.06 Other | | 0.1824 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277944 -597.68356 -597.68356 850.37542 -390.20638 428.19827 2513.1344 -597.68356 0 1278000 -597.70283 -597.70283 35.876092 64.969017 29.735513 12.923747 -597.70283 0 1278100 -597.70333 -597.70333 -22.663601 -32.473704 -26.407848 -9.1092514 -597.70333 0 1278200 -597.70335 -597.70335 -3.7714706 -3.9772643 -3.4237247 -3.9134227 -597.70335 0 1278300 -597.70335 -597.70335 1.0955905 1.1041401 0.28191457 1.900717 -597.70335 0 1278400 -597.70335 -597.70335 -0.0038138167 0.34997208 0.037710572 -0.3991241 -597.70335 0 1278500 -597.70335 -597.70335 0.00097138746 -0.0090482853 -0.0049890777 0.016951525 -597.70335 0 1278600 -597.70335 -597.70335 -0.0096740968 -0.011358228 -0.0072340756 -0.010429987 -597.70335 0 1278700 -597.70335 -597.70335 -6.7917726e-06 2.8241954e-05 -4.8075036e-05 -5.4223561e-07 -597.70335 0 1278800 -597.70335 -597.70335 9.2797994e-08 8.2943782e-08 1.1680405e-07 7.8646148e-08 -597.70335 0 1278829 -597.70335 -597.70335 9.1841365e-08 2.3195253e-07 -2.8346786e-07 3.2703942e-07 -597.70335 0 Loop time of 1.46868 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.683555982 -597.703352023 -597.703352023 Force two-norm initial, final = 4.50106 8.67623e-10 Force max component initial, final = 4.26084 5.54448e-10 Final line search alpha, max atom move = 1 5.54448e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 74.22 Neigh | 0.18854 | 0.18854 | 0.18854 | 0.0 | 12.84 Comm | 0.057055 | 0.057055 | 0.057055 | 0.0 | 3.88 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1318 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278829 -597.46014 -597.46014 734.71554 -322.5198 356.69058 2169.9758 -597.46014 0 1278900 -597.47479 -597.47479 25.75929 22.709016 -2.5166024 57.085455 -597.47479 0 1279000 -597.47506 -597.47506 -13.755185 -17.753979 -40.05585 16.544272 -597.47506 0 1279100 -597.47511 -597.47511 5.9806831 13.261015 -3.4904004 8.1714348 -597.47511 0 1279200 -597.47512 -597.47512 1.0820785 -0.14338526 1.6931384 1.6964823 -597.47512 0 1279300 -597.47512 -597.47512 -0.06480836 0.071354359 -0.31421644 0.048437001 -597.47512 0 1279400 -597.47512 -597.47512 -0.11314004 0.22295363 -0.71203283 0.14965907 -597.47512 0 1279500 -597.47512 -597.47512 0.030871168 0.19169315 0.15029792 -0.24937756 -597.47512 0 1279600 -597.47512 -597.47512 -0.1238328 -0.096152683 -0.017803441 -0.25754229 -597.47512 0 1279660 -597.47512 -597.47512 0.014444514 0.099368424 -0.0088623855 -0.047172496 -597.47512 0 Loop time of 1.41306 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.460137868 -597.475117043 -597.475117043 Force two-norm initial, final = 3.88096 0.00022134 Force max component initial, final = 3.68027 0.00016859 Final line search alpha, max atom move = 1 0.00016859 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 71.58 Neigh | 0.22251 | 0.22251 | 0.22251 | 0.0 | 15.75 Comm | 0.056138 | 0.056138 | 0.056138 | 0.0 | 3.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.06 Other | | 0.1218 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 220 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279660 -597.28039 -597.28039 597.63309 -251.15232 278.98975 1765.0618 -597.28039 0 1279700 -597.28969 -597.28969 73.486178 152.29824 167.29694 -99.136642 -597.28969 0 1279800 -597.29031 -597.29031 1.7513774 6.9951255 2.2262464 -3.9672396 -597.29031 0 1279900 -597.29032 -597.29032 0.42892213 0.3834265 -0.13237251 1.0357124 -597.29032 0 1280000 -597.29032 -597.29032 0.46494452 0.30722572 0.78247175 0.30513609 -597.29032 0 1280100 -597.29032 -597.29032 0.14213779 0.023295411 0.34838225 0.054735722 -597.29032 0 1280200 -597.29032 -597.29032 0.0089709157 0.024990439 -0.023720828 0.025643136 -597.29032 0 1280300 -597.29032 -597.29032 0.06320695 0.074902527 0.070795428 0.043922895 -597.29032 0 1280400 -597.29032 -597.29032 0.00098560141 0.00075515522 -0.0020194562 0.0042211052 -597.29032 0 1280500 -597.29032 -597.29032 0.0014348996 0.0016880664 0.001099972 0.0015166603 -597.29032 0 1280600 -597.29032 -597.29032 3.2824149e-07 1.5337689e-06 7.983902e-07 -1.3474347e-06 -597.29032 0 1280700 -597.29032 -597.29032 5.0155787e-08 1.8930386e-08 4.0384708e-07 -2.7231011e-07 -597.29032 0 1280774 -597.29032 -597.29032 4.0267831e-08 5.4148368e-08 4.6404023e-08 2.0251101e-08 -597.29032 0 Loop time of 1.79623 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.280387405 -597.290324403 -597.290324403 Force two-norm initial, final = 3.15047 1.30834e-10 Force max component initial, final = 2.99443 9.18899e-11 Final line search alpha, max atom move = 1 9.18899e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3842 | 1.3842 | 1.3842 | 0.0 | 77.06 Neigh | 0.17334 | 0.17334 | 0.17334 | 0.0 | 9.65 Comm | 0.068596 | 0.068596 | 0.068596 | 0.0 | 3.82 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.07 Other | | 0.1687 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280774 -597.14711 -597.14711 447.31818 -185.95923 206.66693 1321.2468 -597.14711 0 1280800 -597.15211 -597.15211 120.66186 -90.061123 111.1725 340.8742 -597.15211 0 1280900 -597.15267 -597.15267 -9.2425772 -7.7064507 -3.6118366 -16.409444 -597.15267 0 1281000 -597.15267 -597.15267 0.11781211 -0.31321541 -0.82944968 1.4961014 -597.15267 0 1281100 -597.15267 -597.15267 0.33079265 -0.012883622 0.33217013 0.67309145 -597.15267 0 1281200 -597.15267 -597.15267 -0.10819357 0.48735791 -0.11257445 -0.69936417 -597.15267 0 1281300 -597.15267 -597.15267 0.26488265 0.40949775 0.29901943 0.086130775 -597.15267 0 1281400 -597.15267 -597.15267 0.030929436 0.008239787 -0.00068235827 0.08523088 -597.15267 0 1281500 -597.15267 -597.15267 0.010707463 0.0082096051 0.011038472 0.012874312 -597.15267 0 1281600 -597.15267 -597.15267 4.3846666e-05 -3.8374119e-05 0.00010812312 6.1790994e-05 -597.15267 0 1281700 -597.15267 -597.15267 5.2173738e-06 6.0507204e-06 7.0347446e-06 2.5666565e-06 -597.15267 0 1281751 -597.15267 -597.15267 -3.2572449e-06 -3.1017333e-06 -4.3251969e-06 -2.3448044e-06 -597.15267 0 Loop time of 1.5645 on 1 procs for 977 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.147108156 -597.152673657 -597.152673657 Force two-norm initial, final = 2.35615 1.02851e-08 Force max component initial, final = 2.24206 7.34081e-09 Final line search alpha, max atom move = 1 7.34081e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2293 | 1.2293 | 1.2293 | 0.0 | 78.57 Neigh | 0.12538 | 0.12538 | 0.12538 | 0.0 | 8.01 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 3.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.07 Other | | 0.1498 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281751 -597.06181 -597.06181 263.62639 -141.30023 119.61333 812.56607 -597.06181 0 1281800 -597.064 -597.064 3.763019 -3.86007 5.4540242 9.6951028 -597.064 0 1281900 -597.06408 -597.06408 0.34082566 1.4994196 0.31385371 -0.79079632 -597.06408 0 1282000 -597.06408 -597.06408 0.70183808 1.1763094 0.20758717 0.72161766 -597.06408 0 1282100 -597.06408 -597.06408 -0.072084211 0.061001877 -0.39176662 0.11451211 -597.06408 0 1282200 -597.06408 -597.06408 -0.0019951999 -0.002986624 0.0035682493 -0.0065672251 -597.06408 0 1282300 -597.06408 -597.06408 -0.00056647266 -0.0090285315 -0.011846471 0.019175584 -597.06408 0 1282363 -597.06408 -597.06408 0.00083606832 0.00051068003 0.00070244123 0.0012950837 -597.06408 0 Loop time of 1.03867 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.061809787 -597.064080056 -597.064080056 Force two-norm initial, final = 1.45691 4.61692e-06 Force max component initial, final = 1.37913 2.19806e-06 Final line search alpha, max atom move = 1 2.19806e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78393 | 0.78393 | 0.78393 | 0.0 | 75.47 Neigh | 0.11819 | 0.11819 | 0.11819 | 0.0 | 11.38 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 3.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.09632 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282363 -597.02468 -597.02468 114.76326 -51.74115 51.719858 344.31108 -597.02468 0 1282400 -597.0251 -597.0251 5.16909 4.1515917 5.8103821 5.5452962 -597.0251 0 1282500 -597.02512 -597.02512 1.4088512 0.43220794 1.5965795 2.1977663 -597.02512 0 1282600 -597.02512 -597.02512 -0.10666244 -0.17834342 0.021835166 -0.16347905 -597.02512 0 1282700 -597.02512 -597.02512 0.0020710584 0.0067679281 -0.0027374494 0.0021826963 -597.02512 0 1282800 -597.02512 -597.02512 6.9297747e-06 -1.3253905e-05 2.6282886e-05 7.7603429e-06 -597.02512 0 1282900 -597.02512 -597.02512 2.9963924e-07 1.6221831e-07 4.2879581e-07 3.079036e-07 -597.02512 0 1282984 -597.02512 -597.02512 2.1790769e-09 4.1996449e-09 7.1001684e-10 1.6275689e-09 -597.02512 0 Loop time of 0.960144 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.024684999 -597.025124821 -597.025124821 Force two-norm initial, final = 0.616975 1.18312e-11 Force max component initial, final = 0.584452 7.12911e-12 Final line search alpha, max atom move = 1 7.12911e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74745 | 0.74745 | 0.74745 | 0.0 | 77.85 Neigh | 0.088359 | 0.088359 | 0.088359 | 0.0 | 9.20 Comm | 0.035786 | 0.035786 | 0.035786 | 0.0 | 3.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.07 Other | | 0.08773 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282984 -597.03541 -597.03541 -39.365439 3.3682521 -16.86569 -104.59888 -597.03541 0 1283000 -597.03544 -597.03544 -15.253846 -13.263976 -28.386152 -4.1114099 -597.03544 0 1283100 -597.03544 -597.03544 0.069429471 -0.15927301 0.3190781 0.048483323 -597.03544 0 1283200 -597.03544 -597.03544 0.2598389 0.23160646 0.27718938 0.27072086 -597.03544 0 1283283 -597.03544 -597.03544 0.003853238 -0.033250986 -0.0016409837 0.046451684 -597.03544 0 Loop time of 0.480707 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.035409919 -597.035440934 -597.035440934 Force two-norm initial, final = 0.183989 0.000138507 Force max component initial, final = 0.177561 7.88536e-05 Final line search alpha, max atom move = 1 7.88536e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36254 | 0.36254 | 0.36254 | 0.0 | 75.42 Neigh | 0.056527 | 0.056527 | 0.056527 | 0.0 | 11.76 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 3.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.06 Other | | 0.04319 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283283 -597.09434 -597.09434 -161.21571 101.88406 -76.12998 -509.40122 -597.09434 0 1283300 -597.09517 -597.09517 78.830501 153.0593 -41.699406 125.13161 -597.09517 0 1283400 -597.09529 -597.09529 -1.7359626 -0.96477558 -3.2407939 -1.0023183 -597.09529 0 1283500 -597.0953 -597.0953 1.6517673 3.3659937 -0.69565149 2.2849598 -597.0953 0 1283600 -597.0953 -597.0953 -0.14844264 0.18127548 -0.036491258 -0.59011213 -597.0953 0 1283700 -597.0953 -597.0953 0.047584135 0.081018629 0.16453817 -0.10280439 -597.0953 0 1283800 -597.0953 -597.0953 0.057330152 0.071158098 -0.062739727 0.16357209 -597.0953 0 1283900 -597.0953 -597.0953 0.0064980981 0.008762352 -0.00069989609 0.011431839 -597.0953 0 1284000 -597.0953 -597.0953 0.00094199624 0.0029287183 -0.0012245868 0.0011218572 -597.0953 0 1284100 -597.0953 -597.0953 -2.5935447e-07 2.3853378e-06 -2.8183213e-06 -3.4507992e-07 -597.0953 0 1284176 -597.0953 -597.0953 2.0428343e-07 1.3648391e-07 2.7293266e-07 2.0343372e-07 -597.0953 0 Loop time of 1.41942 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.094335174 -597.095301574 -597.095301574 Force two-norm initial, final = 0.918774 6.25289e-10 Force max component initial, final = 0.864715 4.63276e-10 Final line search alpha, max atom move = 1 4.63276e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 77.65 Neigh | 0.1285 | 0.1285 | 0.1285 | 0.0 | 9.05 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 3.79 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.07 Other | | 0.1338 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284176 -597.20109 -597.20109 -322.9201 148.97811 -144.94473 -972.79367 -597.20109 0 1284200 -597.20405 -597.20405 135.96417 -54.804255 199.92716 262.7696 -597.20405 0 1284300 -597.20438 -597.20438 -1.9567537 -3.318768 -3.7998396 1.2483465 -597.20438 0 1284400 -597.20439 -597.20439 -0.67769171 0.48337502 -1.5266905 -0.98975968 -597.20439 0 1284500 -597.20439 -597.20439 -0.52654469 -2.0994495 -1.8205814 2.3403968 -597.20439 0 1284600 -597.20439 -597.20439 -0.12977652 0.019671193 -0.049494959 -0.3595058 -597.20439 0 1284700 -597.20439 -597.20439 0.049983552 0.032528055 0.17046085 -0.053038245 -597.20439 0 1284756 -597.20439 -597.20439 0.0044165376 -0.023119837 0.0075845175 0.028784933 -597.20439 0 Loop time of 0.956334 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.201093937 -597.204394592 -597.204394592 Force two-norm initial, final = 1.73619 9.59779e-05 Force max component initial, final = 1.65121 4.88596e-05 Final line search alpha, max atom move = 1 4.88596e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7113 | 0.7113 | 0.7113 | 0.0 | 74.38 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 12.62 Comm | 0.037159 | 0.037159 | 0.037159 | 0.0 | 3.89 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.08 Other | | 0.08629 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284756 -597.35506 -597.35506 -459.63397 193.84787 -202.85284 -1369.8969 -597.35506 0 1284800 -597.36134 -597.36134 6.2862255 -77.983351 38.734858 58.107169 -597.36134 0 1284900 -597.36179 -597.36179 -35.382233 -43.134769 -12.628807 -50.383124 -597.36179 0 1285000 -597.36181 -597.36181 3.3440656 5.7560651 3.3193147 0.95681706 -597.36181 0 1285100 -597.36181 -597.36181 0.035447766 0.36134045 0.22541138 -0.48040853 -597.36181 0 1285200 -597.36181 -597.36181 0.0014449178 -0.021636137 -0.00040002515 0.026370916 -597.36181 0 1285300 -597.36181 -597.36181 -0.0063463068 0.00095751953 -0.01531001 -0.0046864296 -597.36181 0 1285400 -597.36181 -597.36181 -8.5691029e-07 -6.1210727e-06 -2.8746739e-06 6.4250157e-06 -597.36181 0 1285500 -597.36181 -597.36181 -1.700488e-06 2.2826243e-06 -5.0820396e-06 -2.3020488e-06 -597.36181 0 1285600 -597.36181 -597.36181 -7.3127732e-08 -1.6201691e-08 -1.2397628e-07 -7.9205228e-08 -597.36181 0 1285700 -597.36181 -597.36181 -4.4525098e-09 8.981428e-09 -2.352474e-09 -1.9986484e-08 -597.36181 0 1285718 -597.36181 -597.36181 -2.6406884e-09 -4.660357e-09 -1.1814149e-08 8.5524412e-09 -597.36181 0 Loop time of 1.53277 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.355059441 -597.361805778 -597.361805778 Force two-norm initial, final = 2.44188 2.72608e-11 Force max component initial, final = 2.3249 2.00463e-11 Final line search alpha, max atom move = 1 2.00463e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 77.80 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 8.87 Comm | 0.057973 | 0.057973 | 0.057973 | 0.0 | 3.78 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.07 Other | | 0.145 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285718 -597.55424 -597.55424 -584.17954 252.98911 -264.66692 -1740.8608 -597.55424 0 1285800 -597.56513 -597.56513 -73.35338 -20.909225 -172.14714 -27.003779 -597.56513 0 1285900 -597.56529 -597.56529 -9.5961899 -1.0248417 -0.29631046 -27.467418 -597.56529 0 1286000 -597.5653 -597.5653 -1.0584627 -2.1077136 -0.51483709 -0.55283741 -597.5653 0 1286100 -597.5653 -597.5653 0.047522713 0.36234712 -0.18553745 -0.034241525 -597.5653 0 1286200 -597.5653 -597.5653 -0.033019912 -0.069256672 0.0043245683 -0.034127634 -597.5653 0 1286210 -597.5653 -597.5653 -0.0001120288 0.068521622 -0.080339226 0.011481518 -597.5653 0 Loop time of 0.900219 on 1 procs for 492 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.554239651 -597.565298749 -597.565298749 Force two-norm initial, final = 3.10598 0.000209727 Force max component initial, final = 2.95385 0.000136285 Final line search alpha, max atom move = 1 0.000136285 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61582 | 0.61582 | 0.61582 | 0.0 | 68.41 Neigh | 0.17057 | 0.17057 | 0.17057 | 0.0 | 18.95 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 4.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.06 Other | | 0.07654 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286210 -597.79382 -597.79382 -691.35855 308.27112 -335.82948 -2046.5173 -597.79382 0 1286300 -597.80925 -597.80925 2.5723514 -47.096953 5.0922981 49.721709 -597.80925 0 1286400 -597.80941 -597.80941 3.7893094 3.1063174 4.4330745 3.8285365 -597.80941 0 1286500 -597.80941 -597.80941 -1.1235122 -0.68727706 -2.4275638 -0.25569565 -597.80941 0 1286600 -597.80941 -597.80941 0.18812607 0.30954202 0.12077735 0.13405885 -597.80941 0 1286700 -597.80941 -597.80941 0.0036775016 3.5545161e-05 0.046291164 -0.035294204 -597.80941 0 1286800 -597.80941 -597.80941 7.1993188e-05 0.0031379121 -0.00017111791 -0.0027508147 -597.80941 0 1286900 -597.80941 -597.80941 -0.0026017241 -0.0034553195 -0.0019672678 -0.0023825852 -597.80941 0 1287000 -597.80941 -597.80941 2.8744015e-07 2.605312e-07 2.8818829e-07 3.1360096e-07 -597.80941 0 1287100 -597.80941 -597.80941 1.0489299e-08 3.4218913e-08 2.3332904e-08 -2.6083919e-08 -597.80941 0 1287110 -597.80941 -597.80941 3.1072306e-08 2.8857796e-08 3.9072869e-08 2.5286254e-08 -597.80941 0 Loop time of 1.50492 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.793818054 -597.809413039 -597.809413039 Force two-norm initial, final = 3.66048 9.4479e-11 Force max component initial, final = 3.47154 6.62622e-11 Final line search alpha, max atom move = 1 6.62622e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 73.73 Neigh | 0.20107 | 0.20107 | 0.20107 | 0.0 | 13.36 Comm | 0.058628 | 0.058628 | 0.058628 | 0.0 | 3.90 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1345 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287110 -598.06375 -598.06375 -778.88817 345.47063 -395.49131 -2286.6438 -598.06375 0 1287200 -598.08258 -598.08258 -9.108158 -13.44185 -15.601772 1.7191484 -598.08258 0 1287300 -598.08311 -598.08311 24.478417 39.81807 19.879756 13.737424 -598.08311 0 1287400 -598.08313 -598.08313 -1.8612459 -1.0057201 -2.7207855 -1.857232 -598.08313 0 1287500 -598.08314 -598.08314 -0.32805178 -0.33813933 -0.33611837 -0.30989765 -598.08314 0 1287600 -598.08314 -598.08314 -0.13407117 -0.20816198 0.018011246 -0.21206279 -598.08314 0 Loop time of 0.939132 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.063746712 -598.083135669 -598.083135669 Force two-norm initial, final = 4.09275 0.000594105 Force max component initial, final = 3.87766 0.00035963 Final line search alpha, max atom move = 1 0.00035963 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59528 | 0.59528 | 0.59528 | 0.0 | 63.39 Neigh | 0.2309 | 0.2309 | 0.2309 | 0.0 | 24.59 Comm | 0.039599 | 0.039599 | 0.039599 | 0.0 | 4.22 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.07273 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 Neighbor list builds = 240 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287600 -598.34569 -598.34569 -776.89599 393.50787 -439.6422 -2284.5537 -598.34569 0 1287700 -598.36574 -598.36574 32.706393 20.677056 98.203616 -20.761494 -598.36574 0 1287800 -598.36586 -598.36586 6.0068132 17.324455 -2.0074319 2.7034164 -598.36586 0 1287900 -598.36587 -598.36587 0.0085464438 2.4913917 -1.472333 -0.99341936 -598.36587 0 1288000 -598.36587 -598.36587 -0.12276768 0.40084428 0.54288533 -1.3120326 -598.36587 0 1288100 -598.36587 -598.36587 0.12462924 0.17548542 -0.0076761775 0.20607848 -598.36587 0 1288200 -598.36587 -598.36587 -0.00073799488 0.046775808 -0.023239998 -0.025749794 -598.36587 0 1288300 -598.36587 -598.36587 -0.0079424124 -0.0059942241 0.0049338912 -0.022766904 -598.36587 0 1288400 -598.36587 -598.36587 6.0584364e-07 1.2643144e-05 7.3261658e-06 -1.8151779e-05 -598.36587 0 1288489 -598.36587 -598.36587 -5.511012e-08 -5.9794772e-08 -5.6193854e-08 -4.9341733e-08 -598.36587 0 Loop time of 1.50573 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.345687812 -598.36586818 -598.36586818 Force two-norm initial, final = 4.11909 2.25982e-10 Force max component initial, final = 3.87277 1.01315e-10 Final line search alpha, max atom move = 1 1.01315e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 71.88 Neigh | 0.23235 | 0.23235 | 0.23235 | 0.0 | 15.43 Comm | 0.058849 | 0.058849 | 0.058849 | 0.0 | 3.91 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1311 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 236 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288489 -598.60628 -598.60628 -702.56802 422.44988 -464.80951 -2065.3444 -598.60628 0 1288500 -598.61987 -598.61987 -186.92573 -111.37674 -415.62087 -33.779569 -598.61987 0 1288600 -598.62287 -598.62287 -47.464653 23.467175 38.184131 -204.04526 -598.62287 0 1288700 -598.62314 -598.62314 -0.49738661 -0.22750666 -0.36849222 -0.89616095 -598.62314 0 1288800 -598.62314 -598.62314 -0.61057467 -0.44808234 -1.0586312 -0.3250105 -598.62314 0 1288900 -598.62314 -598.62314 -0.20746935 0.17305927 -1.2904625 0.49499522 -598.62314 0 1289000 -598.62314 -598.62314 -0.0057003079 -0.0011273948 -0.010347487 -0.0056260415 -598.62314 0 1289041 -598.62314 -598.62314 0.0024329338 0.0023538397 0.0036870063 0.0012579554 -598.62314 0 Loop time of 0.993066 on 1 procs for 552 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.6062762 -598.623144489 -598.623144489 Force two-norm initial, final = 3.76702 1.14918e-05 Force max component initial, final = 3.49998 6.24684e-06 Final line search alpha, max atom move = 1 6.24684e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67809 | 0.67809 | 0.67809 | 0.0 | 68.28 Neigh | 0.1912 | 0.1912 | 0.1912 | 0.0 | 19.25 Comm | 0.040102 | 0.040102 | 0.040102 | 0.0 | 4.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.06 Other | | 0.08291 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52281 ave 52281 max 52281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52281 Ave neighs/atom = 450.698 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289041 -598.7985 -598.7985 -507.50814 429.00299 -456.97213 -1494.5553 -598.7985 0 1289100 -598.80694 -598.80694 25.898938 154.1365 -97.199668 20.759979 -598.80694 0 1289200 -598.80726 -598.80726 24.857789 -10.512776 42.792961 42.29318 -598.80726 0 1289300 -598.80726 -598.80726 -0.96892947 0.60587821 -2.0394591 -1.4732075 -598.80726 0 1289400 -598.80726 -598.80726 0.016025383 0.0075260802 -0.012953672 0.053503742 -598.80726 0 1289500 -598.80727 -598.80727 0.20581671 0.31934105 0.40160241 -0.10349332 -598.80727 0 1289600 -598.80727 -598.80727 -0.0054702104 -0.0077978463 -0.0036933139 -0.0049194712 -598.80727 0 1289700 -598.80727 -598.80727 -0.0002991714 2.6709513e-05 0.00028418188 -0.0012084056 -598.80727 0 1289800 -598.80727 -598.80727 6.9037646e-08 3.4525566e-07 -1.3810464e-07 -3.8085724e-11 -598.80727 0 1289846 -598.80727 -598.80727 -2.5713443e-08 -2.1981946e-08 -6.8632239e-09 -4.8295159e-08 -598.80727 0 Loop time of 1.29212 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.798502721 -598.807265032 -598.807265032 Force two-norm initial, final = 2.82292 1.0751e-10 Force max component initial, final = 2.53193 8.18219e-11 Final line search alpha, max atom move = 1 8.18219e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96669 | 0.96669 | 0.96669 | 0.0 | 74.81 Neigh | 0.15754 | 0.15754 | 0.15754 | 0.0 | 12.19 Comm | 0.05021 | 0.05021 | 0.05021 | 0.0 | 3.89 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.07 Other | | 0.1165 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289846 -598.86569 -598.86569 -161.69686 421.92628 -396.52706 -510.48979 -598.86569 0 1289900 -598.86672 -598.86672 -3.5756231 5.4596717 -5.5731838 -10.613357 -598.86672 0 1290000 -598.86677 -598.86677 3.8986685 -9.0696248 4.4635621 16.302068 -598.86677 0 1290100 -598.86677 -598.86677 -0.40276582 0.48330023 -0.65205501 -1.0395427 -598.86677 0 1290200 -598.86677 -598.86677 -0.010451675 0.0038082958 -0.018281462 -0.016881859 -598.86677 0 1290300 -598.86677 -598.86677 -0.011748814 -0.017932012 0.019249517 -0.036563947 -598.86677 0 1290400 -598.86677 -598.86677 -0.0041421518 -0.012679611 0.0021052769 -0.0018521216 -598.86677 0 1290500 -598.86677 -598.86677 -0.012065268 -0.006139629 -0.020484593 -0.0095715828 -598.86677 0 1290502 -598.86677 -598.86677 -0.0027595868 -0.00016759564 0.0052215498 -0.013332715 -598.86677 0 Loop time of 1.04084 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.865690506 -598.866770772 -598.866770772 Force two-norm initial, final = 1.32683 2.70782e-05 Force max component initial, final = 0.864644 2.2583e-05 Final line search alpha, max atom move = 1 2.2583e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8092 | 0.8092 | 0.8092 | 0.0 | 77.74 Neigh | 0.092158 | 0.092158 | 0.092158 | 0.0 | 8.85 Comm | 0.039715 | 0.039715 | 0.039715 | 0.0 | 3.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.07 Other | | 0.09884 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290502 -598.76835 -598.76835 294.54165 377.70833 -297.30886 803.22548 -598.76835 0 1290600 -598.77064 -598.77064 15.242394 30.276641 3.9146848 11.535856 -598.77064 0 1290700 -598.77066 -598.77066 0.21420702 0.79796813 -0.89302532 0.73767826 -598.77066 0 1290800 -598.77066 -598.77066 0.31825885 2.485868 -1.161471 -0.36962045 -598.77066 0 1290900 -598.77066 -598.77066 0.250242 0.44915572 0.074105821 0.22746448 -598.77066 0 1291000 -598.77066 -598.77066 -0.00012944578 0.0093259224 0.00024073126 -0.009954991 -598.77066 0 1291100 -598.77066 -598.77066 0.025806532 0.018212306 0.029017674 0.030189616 -598.77066 0 1291200 -598.77066 -598.77066 -0.011155993 -0.016881847 -0.0090625352 -0.0075235984 -598.77066 0 1291300 -598.77066 -598.77066 9.5437697e-06 9.3089962e-05 -5.628912e-05 -8.1695328e-06 -598.77066 0 1291361 -598.77066 -598.77066 -1.814574e-07 3.0192808e-06 -1.8918015e-06 -1.6718515e-06 -598.77066 0 Loop time of 1.3421 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.768353014 -598.770660522 -598.770660522 Force two-norm initial, final = 1.62391 6.69777e-09 Force max component initial, final = 1.36038 5.11386e-09 Final line search alpha, max atom move = 1 5.11386e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 77.52 Neigh | 0.12312 | 0.12312 | 0.12312 | 0.0 | 9.17 Comm | 0.051251 | 0.051251 | 0.051251 | 0.0 | 3.82 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.1263 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291361 -598.51251 -598.51251 747.17815 268.46264 -170.04893 2143.1208 -598.51251 0 1291400 -598.52693 -598.52693 247.14431 66.354023 332.06447 343.01443 -598.52693 0 1291500 -598.52804 -598.52804 17.911307 32.641524 23.620429 -2.5280324 -598.52804 0 1291600 -598.52808 -598.52808 -0.82246699 -2.4211233 -1.873553 1.8272753 -598.52808 0 1291700 -598.52809 -598.52809 0.70212641 -1.0328379 0.98120299 2.1580142 -598.52809 0 1291800 -598.52809 -598.52809 -0.18179819 -0.018414228 -0.22791004 -0.2990703 -598.52809 0 1291900 -598.52809 -598.52809 -0.13531918 -0.094140982 -0.094889706 -0.21692685 -598.52809 0 1291984 -598.52809 -598.52809 -0.17232101 -0.22420669 -0.28116455 -0.011591787 -598.52809 0 Loop time of 1.09126 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.512510949 -598.528086728 -598.528086728 Force two-norm initial, final = 3.78961 0.000705119 Force max component initial, final = 3.63009 0.000476391 Final line search alpha, max atom move = 1 0.000476391 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76579 | 0.76579 | 0.76579 | 0.0 | 70.17 Neigh | 0.18658 | 0.18658 | 0.18658 | 0.0 | 17.10 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 4.01 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.09435 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 Neighbor list builds = 181 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291984 -598.14962 -598.14962 1107.4559 149.84365 -35.004552 3207.5287 -598.14962 0 1292000 -598.17829 -598.17829 133.27043 118.57418 16.586651 264.65047 -598.17829 0 1292100 -598.18263 -598.18263 -8.825465 -9.4879368 -34.075877 17.087419 -598.18263 0 1292200 -598.18283 -598.18283 2.0867962 -4.7581261 0.78299937 10.235515 -598.18283 0 1292300 -598.18284 -598.18284 -1.1042513 -3.6321913 0.49505077 -0.17561328 -598.18284 0 1292400 -598.18284 -598.18284 0.029072038 0.012434697 -0.33061154 0.40539296 -598.18284 0 1292500 -598.18284 -598.18284 -0.00067839503 -0.00094337026 0.018529024 -0.019620839 -598.18284 0 1292600 -598.18284 -598.18284 -0.001570845 -0.0028909117 0.0037456191 -0.0055672425 -598.18284 0 1292700 -598.18284 -598.18284 1.9699692e-05 -3.2250615e-05 6.3042251e-05 2.830744e-05 -598.18284 0 1292800 -598.18284 -598.18284 -4.163318e-07 -3.8145971e-07 -4.4744428e-07 -4.2009142e-07 -598.18284 0 1292815 -598.18284 -598.18284 2.2035094e-08 4.5908881e-08 5.6187327e-08 -3.5990924e-08 -598.18284 0 Loop time of 1.37392 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.149624268 -598.182839372 -598.182839372 Force two-norm initial, final = 5.61882 1.51344e-10 Force max component initial, final = 5.43451 9.52358e-11 Final line search alpha, max atom move = 1 9.52358e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 73.13 Neigh | 0.19203 | 0.19203 | 0.19203 | 0.0 | 13.98 Comm | 0.054314 | 0.054314 | 0.054314 | 0.0 | 3.95 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.1216 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292815 -597.74469 -597.74469 1274.5104 -14.899349 49.196006 3789.2346 -597.74469 0 1292900 -597.78874 -597.78874 -20.915071 -28.714639 -9.8528849 -24.177689 -597.78874 0 1293000 -597.78925 -597.78925 -13.814926 -18.795469 -22.162609 -0.48669944 -597.78925 0 1293100 -597.78928 -597.78928 0.059397864 -0.37827211 -0.31141596 0.86788167 -597.78928 0 1293200 -597.78929 -597.78929 0.50840219 1.5107651 -0.41141329 0.42585475 -597.78929 0 1293300 -597.78929 -597.78929 -0.76296556 -0.058512333 -2.5952136 0.36482922 -597.78929 0 1293400 -597.78929 -597.78929 -0.07834874 -0.11363118 -0.043172459 -0.078242584 -597.78929 0 1293500 -597.78929 -597.78929 -0.0042511204 -0.019598093 0.026609819 -0.019765086 -597.78929 0 1293600 -597.78929 -597.78929 0.014678336 0.052847323 0.087789631 -0.096601947 -597.78929 0 1293700 -597.78929 -597.78929 0.0015627413 0.0038301988 0.0042573436 -0.0033993186 -597.78929 0 1293800 -597.78929 -597.78929 0.00048621938 0.00090456546 -0.00054025865 0.0010943513 -597.78929 0 1293900 -597.78929 -597.78929 7.5468722e-05 6.8169991e-05 8.194322e-05 7.6292956e-05 -597.78929 0 1294000 -597.78929 -597.78929 -3.6149467e-08 -3.0001884e-07 -6.9885224e-08 2.6145566e-07 -597.78929 0 1294010 -597.78929 -597.78929 4.0610055e-08 -7.5785743e-09 -2.3211504e-09 1.3172989e-07 -597.78929 0 Loop time of 1.89937 on 1 procs for 1195 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.744688853 -597.789286074 -597.789286074 Force two-norm initial, final = 6.6304 2.42822e-10 Force max component initial, final = 6.42275 2.23265e-10 Final line search alpha, max atom move = 1 2.23265e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 76.08 Neigh | 0.2045 | 0.2045 | 0.2045 | 0.0 | 10.77 Comm | 0.073185 | 0.073185 | 0.073185 | 0.0 | 3.85 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.07 Other | | 0.1751 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294010 -597.34415 -597.34415 1323.2077 -96.081532 97.718441 3967.9862 -597.34415 0 1294100 -597.39107 -597.39107 61.526483 100.63466 66.660831 17.283958 -597.39107 0 1294200 -597.39146 -597.39146 -11.406034 11.328504 -34.071524 -11.475081 -597.39146 0 1294300 -597.39147 -597.39147 -3.9672344 -0.092599884 -3.3071226 -8.5019808 -597.39147 0 1294400 -597.39148 -597.39148 0.74675715 0.78917854 0.72850123 0.72259168 -597.39148 0 1294500 -597.39148 -597.39148 0.77265798 1.525932 1.0582432 -0.26620132 -597.39148 0 1294600 -597.39148 -597.39148 -1.710602 -0.93769558 -1.8501991 -2.3439112 -597.39148 0 1294700 -597.39148 -597.39148 -0.037420598 -0.28155998 -0.14139301 0.3106912 -597.39148 0 1294800 -597.39148 -597.39148 0.04241049 -0.51943128 0.32419397 0.32246878 -597.39148 0 1294900 -597.39148 -597.39148 -0.00016394568 9.7011953e-05 8.9182408e-05 -0.00067803141 -597.39148 0 1295000 -597.39148 -597.39148 1.9818331e-06 -5.9868809e-06 -4.2962754e-07 1.2362008e-05 -597.39148 0 1295100 -597.39148 -597.39148 1.8595896e-06 2.1161381e-06 1.204286e-06 2.2583445e-06 -597.39148 0 1295187 -597.39148 -597.39148 6.7138085e-09 5.0210228e-09 3.2558551e-08 -1.7438148e-08 -597.39148 0 Loop time of 1.90763 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.344149782 -597.39147875 -597.39147875 Force two-norm initial, final = 6.94245 6.75293e-11 Force max component initial, final = 6.72901 5.52388e-11 Final line search alpha, max atom move = 1 5.52388e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 73.21 Neigh | 0.2682 | 0.2682 | 0.2682 | 0.0 | 14.06 Comm | 0.07448 | 0.07448 | 0.07448 | 0.0 | 3.90 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.07 Other | | 0.1669 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295187 -596.97396 -596.97396 1255.4232 -168.93129 117.05378 3818.1471 -596.97396 0 1295200 -597.009 -597.009 -96.84495 -107.11079 -235.31376 51.8897 -597.009 0 1295300 -597.01701 -597.01701 0.51185003 -6.4736541 15.224615 -7.2154112 -597.01701 0 1295400 -597.01715 -597.01715 0.85657141 2.849466 0.029695282 -0.30944705 -597.01715 0 1295500 -597.01716 -597.01716 -3.2464113 -35.486722 10.256512 15.490976 -597.01716 0 1295600 -597.01716 -597.01716 0.24787797 0.20954815 0.28312028 0.25096549 -597.01716 0 1295700 -597.01716 -597.01716 0.0019960089 0.00468595 0.0057276702 -0.0044255936 -597.01716 0 1295800 -597.01716 -597.01716 0.035202859 0.027647659 0.051586255 0.026374662 -597.01716 0 1295900 -597.01716 -597.01716 -0.00056285665 0.0003639478 -0.0017130608 -0.00033945695 -597.01716 0 1295922 -597.01716 -597.01716 3.2184883e-05 0.00053299227 -0.00055820158 0.00012176396 -597.01716 0 Loop time of 1.28419 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.973957741 -597.017163767 -597.017163767 Force two-norm initial, final = 6.68338 3.12575e-06 Force max component initial, final = 6.47825 9.47525e-07 Final line search alpha, max atom move = 1 9.47525e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90738 | 0.90738 | 0.90738 | 0.0 | 70.66 Neigh | 0.21563 | 0.21563 | 0.21563 | 0.0 | 16.79 Comm | 0.050818 | 0.050818 | 0.050818 | 0.0 | 3.96 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1094 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295922 -597.14959 -597.14959 -403.98032 -86.396114 111.89072 -1237.4356 -597.14959 0 1296000 -597.15495 -597.15495 3.3068415 12.593896 -28.590865 25.917493 -597.15495 0 1296100 -597.15499 -597.15499 0.48646119 2.7950281 -1.4101927 0.074548205 -597.15499 0 1296200 -597.155 -597.155 0.084385228 0.69076531 0.017860278 -0.4554699 -597.155 0 1296300 -597.155 -597.155 -0.086525666 -0.25185245 -0.35941676 0.35169221 -597.155 0 1296400 -597.155 -597.155 -0.011467076 0.079058697 -0.053278317 -0.060181609 -597.155 0 1296500 -597.155 -597.155 0.049493697 -0.014230545 0.0091154587 0.15359618 -597.155 0 1296600 -597.155 -597.155 0.0074509195 0.016083092 -0.023782394 0.030052061 -597.155 0 1296700 -597.155 -597.155 0.00025367685 0.00042458822 0.00058575441 -0.00024931209 -597.155 0 1296800 -597.155 -597.155 0.00013308201 3.1444359e-05 0.000129789 0.00023801266 -597.155 0 1296900 -597.155 -597.155 2.1421697e-06 3.2636976e-06 7.3205397e-07 2.4307574e-06 -597.155 0 1297000 -597.155 -597.155 1.2769545e-07 2.5156062e-07 -5.1169995e-07 6.4322567e-07 -597.155 0 1297005 -597.155 -597.155 -1.5176428e-07 -3.4096397e-07 -2.3475992e-07 1.2043106e-07 -597.155 0 Loop time of 1.64025 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.149593061 -597.154995641 -597.154995641 Force two-norm initial, final = 2.17586 7.91877e-10 Force max component initial, final = 2.10062 5.78703e-10 Final line search alpha, max atom move = 1 5.78703e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2881 | 1.2881 | 1.2881 | 0.0 | 78.53 Neigh | 0.13966 | 0.13966 | 0.13966 | 0.0 | 8.51 Comm | 0.060248 | 0.060248 | 0.060248 | 0.0 | 3.67 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.07 Other | | 0.1508 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297005 -596.78673 -596.78673 1124.3697 -225.97234 144.32335 3454.7581 -596.78673 0 1297100 -596.82126 -596.82126 -13.564389 -1.0218095 -8.0189026 -31.652455 -596.82126 0 1297200 -596.8217 -596.8217 0.94958643 1.2280221 1.329148 0.29158919 -596.8217 0 1297300 -596.82171 -596.82171 0.095425817 2.2930645 0.93536896 -2.942156 -596.82171 0 1297400 -596.82171 -596.82171 0.046349407 -0.063905404 0.0099426547 0.19301097 -596.82171 0 1297500 -596.82171 -596.82171 0.0011218333 0.021422868 -0.010443481 -0.0076138867 -596.82171 0 1297538 -596.82171 -596.82171 0.01742165 0.037452329 0.0035471143 0.011265508 -596.82171 0 Loop time of 0.995353 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.786728854 -596.821709409 -596.821709409 Force two-norm initial, final = 6.05196 6.80385e-05 Force max component initial, final = 5.86355 6.36006e-05 Final line search alpha, max atom move = 1 6.36006e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66884 | 0.66884 | 0.66884 | 0.0 | 67.20 Neigh | 0.20209 | 0.20209 | 0.20209 | 0.0 | 20.30 Comm | 0.040573 | 0.040573 | 0.040573 | 0.0 | 4.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.0831 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 198 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297538 -596.50559 -596.50559 987.602 -220.37015 143.24513 3039.931 -596.50559 0 1297600 -596.53128 -596.53128 -131.22305 -315.77052 26.58906 -104.4877 -596.53128 0 1297700 -596.5327 -596.5327 4.1716209 8.0188761 0.44241215 4.0535744 -596.5327 0 1297800 -596.53272 -596.53272 0.85496504 2.3747844 4.2205325 -4.0304218 -596.53272 0 1297900 -596.53272 -596.53272 -1.1165703 -1.1302968 0.12217246 -2.3415867 -596.53272 0 1298000 -596.53272 -596.53272 -0.18553051 -0.53845796 -0.12537632 0.10724274 -596.53272 0 1298100 -596.53272 -596.53272 -0.06814111 -0.57075337 0.24920916 0.11712088 -596.53272 0 1298200 -596.53272 -596.53272 -0.11899834 -0.2936993 0.0089212417 -0.072216968 -596.53272 0 1298300 -596.53272 -596.53272 -0.002352994 -0.0032552032 -0.0047103559 0.00090657697 -596.53272 0 1298368 -596.53272 -596.53272 -0.0011533459 -0.0014596379 0.00110068 -0.0031010798 -596.53272 0 Loop time of 1.40628 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.505591395 -596.532719199 -596.532719199 Force two-norm initial, final = 5.32772 6.12444e-06 Force max component initial, final = 5.1619 5.26566e-06 Final line search alpha, max atom move = 1 5.26566e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 71.64 Neigh | 0.22029 | 0.22029 | 0.22029 | 0.0 | 15.66 Comm | 0.055597 | 0.055597 | 0.055597 | 0.0 | 3.95 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1219 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298368 -596.2718 -596.2718 805.06817 -228.84616 121.49618 2522.5545 -596.2718 0 1298400 -596.28969 -596.28969 -98.255907 -71.751431 -187.04057 -35.975723 -596.28969 0 1298500 -596.29099 -596.29099 -26.803323 -1.7173118 -44.408668 -34.283991 -596.29099 0 1298600 -596.29101 -596.29101 2.0722353 3.6520465 2.0299361 0.53472339 -596.29101 0 1298700 -596.29101 -596.29101 -0.3932808 -0.00083548621 -0.27417394 -0.90483296 -596.29101 0 1298800 -596.29101 -596.29101 -2.0952497 -2.5149076 -2.432619 -1.3382224 -596.29101 0 1298900 -596.29101 -596.29101 -0.00050710414 -0.00075091002 0.0011587396 -0.001929142 -596.29101 0 1298936 -596.29101 -596.29101 -0.012140551 -0.020483677 -0.0019481088 -0.013989867 -596.29101 0 Loop time of 0.999574 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.271796692 -596.291011935 -596.291011935 Force two-norm initial, final = 4.43008 4.2441e-05 Force max component initial, final = 4.2852 3.48109e-05 Final line search alpha, max atom move = 1 3.48109e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71277 | 0.71277 | 0.71277 | 0.0 | 71.31 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 15.87 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 3.97 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.08777 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298936 -596.08425 -596.08425 654.81093 -189.34457 106.85491 2046.9224 -596.08425 0 1299000 -596.09663 -596.09663 1.6677829 -41.544712 72.631594 -26.083534 -596.09663 0 1299100 -596.09692 -596.09692 -15.843899 0.84811084 4.1066486 -52.486455 -596.09692 0 1299200 -596.09693 -596.09693 -0.50976557 -1.0535853 0.17985383 -0.65556523 -596.09693 0 1299300 -596.09693 -596.09693 0.16055121 0.18647701 0.20432477 0.090851846 -596.09693 0 1299400 -596.09693 -596.09693 1.1899773 1.9214385 1.313923 0.33457045 -596.09693 0 1299500 -596.09693 -596.09693 0.0710419 -0.012596991 0.15174685 0.07397584 -596.09693 0 1299532 -596.09693 -596.09693 0.024526554 0.027827245 0.026882694 0.018869721 -596.09693 0 Loop time of 1.04115 on 1 procs for 596 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.084250881 -596.096928656 -596.096928656 Force two-norm initial, final = 3.59444 8.33586e-05 Force max component initial, final = 3.47847 4.73044e-05 Final line search alpha, max atom move = 1 4.73044e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73426 | 0.73426 | 0.73426 | 0.0 | 70.52 Neigh | 0.17496 | 0.17496 | 0.17496 | 0.0 | 16.80 Comm | 0.041679 | 0.041679 | 0.041679 | 0.0 | 4.00 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.08948 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299532 -595.94226 -595.94226 486.99745 -155.57733 70.211228 1546.3585 -595.94226 0 1299600 -595.94943 -595.94943 -22.985694 -87.616376 -1.2451168 19.904411 -595.94943 0 1299700 -595.94961 -595.94961 5.1801562 20.865702 -7.3410667 2.0158331 -595.94961 0 1299800 -595.94962 -595.94962 1.9071863 3.9834218 0.93368469 0.80445229 -595.94962 0 1299900 -595.94962 -595.94962 0.27235238 0.23059965 0.51378528 0.072672205 -595.94962 0 1300000 -595.94962 -595.94962 -0.059403955 -0.081625067 -0.10924244 0.01265564 -595.94962 0 1300100 -595.94962 -595.94962 0.00092414974 0.0042194367 -0.0068196462 0.0053726587 -595.94962 0 1300200 -595.94962 -595.94962 0.00016512913 0.0016146073 -0.00020238513 -0.00091683481 -595.94962 0 1300300 -595.94962 -595.94962 3.4257979e-06 5.3359274e-05 6.8218679e-05 -0.00011130056 -595.94962 0 1300344 -595.94962 -595.94962 -1.858917e-07 -3.3820403e-07 -7.0420383e-07 4.8473276e-07 -595.94962 0 Loop time of 1.30123 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.942261287 -595.949618666 -595.949618666 Force two-norm initial, final = 2.7168 1.63071e-09 Force max component initial, final = 2.62861 1.19731e-09 Final line search alpha, max atom move = 1 1.19731e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96891 | 0.96891 | 0.96891 | 0.0 | 74.46 Neigh | 0.16546 | 0.16546 | 0.16546 | 0.0 | 12.72 Comm | 0.050793 | 0.050793 | 0.050793 | 0.0 | 3.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1151 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300344 -595.84456 -595.84456 329.61806 -120.35114 45.252215 1063.9531 -595.84456 0 1300400 -595.84796 -595.84796 -34.414928 -74.069803 8.6606207 -37.835603 -595.84796 0 1300500 -595.84808 -595.84808 -5.3231946 4.2637949 -7.9648246 -12.268554 -595.84808 0 1300600 -595.84809 -595.84809 -0.68365904 -0.97461044 -0.39601454 -0.68035213 -595.84809 0 1300700 -595.84809 -595.84809 0.13415851 0.64855591 0.46663149 -0.71271187 -595.84809 0 1300800 -595.84809 -595.84809 -0.0006093133 -0.000981581 -0.00081171357 -3.4645338e-05 -595.84809 0 1300900 -595.84809 -595.84809 -5.0428464e-05 -4.1199739e-05 -3.5443772e-05 -7.4641881e-05 -595.84809 0 1300981 -595.84809 -595.84809 -2.708387e-07 1.1324193e-06 9.3222055e-07 -2.8771559e-06 -595.84809 0 Loop time of 1.04573 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.844561895 -595.848087402 -595.848087402 Force two-norm initial, final = 1.87108 1.65763e-08 Force max component initial, final = 1.809 4.89192e-09 Final line search alpha, max atom move = 1 4.89192e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76857 | 0.76857 | 0.76857 | 0.0 | 73.50 Neigh | 0.14268 | 0.14268 | 0.14268 | 0.0 | 13.64 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 3.94 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.09243 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300981 -595.79006 -595.79006 200.50732 -41.102921 33.182639 609.44223 -595.79006 0 1301000 -595.79104 -595.79104 94.207352 -74.521211 290.83417 66.3091 -595.79104 0 1301100 -595.7912 -595.7912 3.0464098 0.96800484 3.8438626 4.3273621 -595.7912 0 1301200 -595.7912 -595.7912 1.5557731 3.055614 0.042877115 1.5688281 -595.7912 0 1301300 -595.7912 -595.7912 -0.22622238 -0.17696508 -0.322163 -0.17953905 -595.7912 0 1301395 -595.7912 -595.7912 -0.011692979 -0.013754558 -0.013305376 -0.0080190013 -595.7912 0 Loop time of 0.709887 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.790064532 -595.79120275 -595.79120275 Force two-norm initial, final = 1.06692 8.39633e-05 Force max component initial, final = 1.03638 2.33925e-05 Final line search alpha, max atom move = 1 2.33925e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49316 | 0.49316 | 0.49316 | 0.0 | 69.47 Neigh | 0.12972 | 0.12972 | 0.12972 | 0.0 | 18.27 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 3.99 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.07 Other | | 0.05814 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301395 -595.77838 -595.77838 36.055698 -16.715214 3.8504113 121.0319 -595.77838 0 1301400 -595.77841 -595.77841 -123.31725 -125.99435 -105.5184 -138.43902 -595.77841 0 1301500 -595.77843 -595.77843 -0.3115278 1.1094442 -1.9159939 -0.12803362 -595.77843 0 1301600 -595.77843 -595.77843 0.21052412 0.32543721 0.23850775 0.067627392 -595.77843 0 1301700 -595.77843 -595.77843 0.00021958669 -0.00015867609 0.00047421698 0.00034321916 -595.77843 0 1301800 -595.77843 -595.77843 -2.9120874e-06 -4.9637887e-06 -5.8557234e-07 -3.1869011e-06 -595.77843 0 1301822 -595.77843 -595.77843 -1.285197e-08 -1.0650043e-08 -2.1759997e-08 -6.1458718e-09 -595.77843 0 Loop time of 0.636452 on 1 procs for 427 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.77837808 -595.778432031 -595.778432031 Force two-norm initial, final = 0.214473 8.50066e-11 Force max component initial, final = 0.205839 3.70079e-11 Final line search alpha, max atom move = 1 3.70079e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51557 | 0.51557 | 0.51557 | 0.0 | 81.01 Neigh | 0.035546 | 0.035546 | 0.035546 | 0.0 | 5.58 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 3.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.07 Other | | 0.06165 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301822 -595.80932 -595.80932 -90.128454 44.123267 -8.1997949 -306.30883 -595.80932 0 1301900 -595.80963 -595.80963 -0.17655714 -4.826163 -0.97458464 5.2710762 -595.80963 0 1302000 -595.80964 -595.80964 -0.69481928 -0.28022015 -0.42773857 -1.3764991 -595.80964 0 1302100 -595.80964 -595.80964 -0.48311638 -0.68423976 0.16291002 -0.9280194 -595.80964 0 1302200 -595.80964 -595.80964 -0.040888522 -0.030043146 -0.053605172 -0.039017248 -595.80964 0 1302300 -595.80964 -595.80964 0.00054603015 0.00061321127 0.00055101021 0.00047386898 -595.80964 0 1302308 -595.80964 -595.80964 2.0426774e-05 2.6294406e-05 2.859454e-05 6.3913752e-06 -595.80964 0 Loop time of 0.764405 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.809322077 -595.809635891 -595.809635891 Force two-norm initial, final = 0.540814 1.00417e-07 Force max component initial, final = 0.52095 4.86296e-08 Final line search alpha, max atom move = 1 4.86296e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58663 | 0.58663 | 0.58663 | 0.0 | 76.74 Neigh | 0.077715 | 0.077715 | 0.077715 | 0.0 | 10.17 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 3.84 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.07 Other | | 0.07008 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302308 -595.88314 -595.88314 -232.97047 82.959267 -33.79989 -748.07079 -595.88314 0 1302400 -595.88497 -595.88497 -14.346477 26.051993 -49.513001 -19.578424 -595.88497 0 1302500 -595.88501 -595.88501 5.0701164 15.129677 -6.7797367 6.8604086 -595.88501 0 1302600 -595.88501 -595.88501 -0.34491672 0.35370606 -0.71934293 -0.6691133 -595.88501 0 1302700 -595.88501 -595.88501 -0.063619571 -0.05642393 0.029750409 -0.16418519 -595.88501 0 1302800 -595.88501 -595.88501 -0.070237533 -0.30968889 -0.0094579836 0.10843427 -595.88501 0 1302900 -595.88501 -595.88501 -0.037801674 -0.14411508 -0.029336161 0.060046223 -595.88501 0 1303000 -595.88501 -595.88501 -0.035910521 -0.022661616 -0.073497576 -0.01157237 -595.88501 0 1303100 -595.88501 -595.88501 0.04045577 0.035035332 0.015487529 0.070844448 -595.88501 0 1303200 -595.88501 -595.88501 -7.157843e-07 -1.4765856e-06 -5.2769318e-07 -1.4307408e-07 -595.88501 0 1303230 -595.88501 -595.88501 1.0263185e-06 4.2773827e-07 1.3438702e-06 1.3073471e-06 -595.88501 0 Loop time of 1.45944 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.883139568 -595.885006813 -595.885006813 Force two-norm initial, final = 1.31526 5.42731e-09 Force max component initial, final = 1.27221 2.28521e-09 Final line search alpha, max atom move = 1 2.28521e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 76.02 Neigh | 0.16087 | 0.16087 | 0.16087 | 0.0 | 11.02 Comm | 0.055909 | 0.055909 | 0.055909 | 0.0 | 3.83 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.07 Other | | 0.132 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303230 -596.00059 -596.00059 -367.62335 118.72081 -49.621927 -1171.9689 -596.00059 0 1303300 -596.00504 -596.00504 -95.389109 -209.58037 -19.274269 -57.312691 -596.00504 0 1303400 -596.00526 -596.00526 -0.18069486 -0.49794749 -1.0850621 1.040925 -596.00526 0 1303500 -596.00526 -596.00526 1.199969 0.82033672 2.3250666 0.45450373 -596.00526 0 1303600 -596.00526 -596.00526 0.32310412 1.6164593 -0.027934319 -0.61921259 -596.00526 0 1303700 -596.00526 -596.00526 0.021323547 0.047761103 -0.024212784 0.040422321 -596.00526 0 1303799 -596.00526 -596.00526 -0.022771179 -0.012522546 -0.049582031 -0.0062089606 -596.00526 0 Loop time of 0.940964 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.00058587 -596.005264104 -596.005264104 Force two-norm initial, final = 2.05848 0.000101033 Force max component initial, final = 1.99288 8.42973e-05 Final line search alpha, max atom move = 1 8.42973e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68994 | 0.68994 | 0.68994 | 0.0 | 73.32 Neigh | 0.12983 | 0.12983 | 0.12983 | 0.0 | 13.80 Comm | 0.036809 | 0.036809 | 0.036809 | 0.0 | 3.91 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.08365 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303799 -596.16279 -596.16279 -505.82356 140.30826 -72.623844 -1585.1551 -596.16279 0 1303800 -596.1632 -596.1632 227.31019 377.54148 297.79914 6.5899624 -596.1632 0 1303900 -596.17138 -596.17138 5.3016367 9.5416977 -4.9394112 11.302623 -596.17138 0 1304000 -596.17153 -596.17153 -4.0208741 2.3874343 -6.7251737 -7.7248829 -596.17153 0 1304100 -596.17153 -596.17153 0.12871457 -3.5108255 1.2923711 2.6045981 -596.17153 0 1304200 -596.17153 -596.17153 -0.20619878 -0.61674566 -0.30423828 0.3023876 -596.17153 0 1304300 -596.17153 -596.17153 -0.35597567 0.11298764 -0.40771356 -0.77320108 -596.17153 0 1304400 -596.17153 -596.17153 -0.075446483 0.16129767 -0.21995625 -0.16768086 -596.17153 0 1304500 -596.17153 -596.17153 -0.063411995 0.02522379 -0.11379148 -0.1016683 -596.17153 0 1304600 -596.17153 -596.17153 0.0012858515 -0.0014494183 -0.0013957076 0.0067026804 -596.17153 0 1304700 -596.17153 -596.17153 0.0010001359 0.00017679681 0.0011641587 0.0016594523 -596.17153 0 1304800 -596.17153 -596.17153 5.400139e-06 4.2423991e-06 5.1156775e-06 6.8423404e-06 -596.17153 0 1304900 -596.17153 -596.17153 2.2872353e-07 2.0433734e-06 -1.1647917e-06 -1.9241115e-07 -596.17153 0 1304979 -596.17153 -596.17153 3.6524189e-07 3.8444802e-07 4.9773582e-07 2.1354182e-07 -596.17153 0 Loop time of 1.86422 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.162789109 -596.171528708 -596.171528708 Force two-norm initial, final = 2.78163 1.13514e-09 Force max component initial, final = 2.69497 8.46017e-10 Final line search alpha, max atom move = 1 8.46017e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 75.15 Neigh | 0.22313 | 0.22313 | 0.22313 | 0.0 | 11.97 Comm | 0.072054 | 0.072054 | 0.072054 | 0.0 | 3.87 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.06 Other | | 0.1666 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 229 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304979 -596.37091 -596.37091 -632.60261 172.81175 -89.386563 -1981.233 -596.37091 0 1305000 -596.38322 -596.38322 -192.45381 92.764181 -180.15219 -489.97341 -596.38322 0 1305100 -596.38481 -596.38481 -62.936569 -37.455625 -44.496119 -106.85796 -596.38481 0 1305200 -596.38486 -596.38486 7.4979401 21.986134 -0.15462621 0.66231299 -596.38486 0 1305300 -596.38486 -596.38486 -0.19455294 0.054320556 -0.21073124 -0.42724814 -596.38486 0 1305400 -596.38486 -596.38486 -0.97318866 -1.744354 -0.33772435 -0.83748765 -596.38486 0 1305500 -596.38486 -596.38486 0.019088078 0.072339181 0.021066487 -0.036141434 -596.38486 0 1305600 -596.38486 -596.38486 0.00042343407 -0.00026574969 0.0015317739 4.2780491e-06 -596.38486 0 1305700 -596.38486 -596.38486 -2.925738e-08 -1.2161468e-07 5.1145206e-08 -1.7302669e-08 -596.38486 0 1305765 -596.38486 -596.38486 -7.1281407e-08 -1.1299902e-07 -1.9860882e-07 9.7763626e-08 -596.38486 0 Loop time of 1.29474 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.370911105 -596.384864006 -596.384864006 Force two-norm initial, final = 3.47649 4.23102e-10 Force max component initial, final = 3.36748 3.37475e-10 Final line search alpha, max atom move = 1 3.37475e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94499 | 0.94499 | 0.94499 | 0.0 | 72.99 Neigh | 0.18518 | 0.18518 | 0.18518 | 0.0 | 14.30 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 3.90 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.07 Other | | 0.113 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305765 -596.62568 -596.62568 -774.49405 174.28351 -126.65836 -2371.1073 -596.62568 0 1305800 -596.64423 -596.64423 -41.141047 -35.228424 -43.37972 -44.814996 -596.64423 0 1305900 -596.6459 -596.6459 15.599474 34.205252 7.9931563 4.6000151 -596.6459 0 1306000 -596.64594 -596.64594 -33.47367 -41.108969 -31.053431 -28.25861 -596.64594 0 1306100 -596.64594 -596.64594 -3.4241255 -3.1816854 0.86397881 -7.9546698 -596.64594 0 1306200 -596.64594 -596.64594 -0.081855961 -0.77308743 0.30278356 0.22473599 -596.64594 0 1306300 -596.64594 -596.64594 -0.13065231 -0.20595941 -0.028502292 -0.15749522 -596.64594 0 1306400 -596.64594 -596.64594 0.051072744 -0.31414477 0.30234733 0.16501568 -596.64594 0 1306500 -596.64594 -596.64594 0.0020841433 0.13828972 -0.61512695 0.48308966 -596.64594 0 1306600 -596.64594 -596.64594 0.0040572437 -0.020924425 0.048917142 -0.015820986 -596.64594 0 1306700 -596.64594 -596.64594 0.0019236424 0.0035470307 0.00071106487 0.0015128317 -596.64594 0 1306800 -596.64594 -596.64594 2.6580437e-06 -1.4014526e-05 1.0090069e-05 1.1898589e-05 -596.64594 0 1306885 -596.64594 -596.64594 1.374658e-08 -1.2224455e-07 -1.1981106e-07 2.8329534e-07 -596.64594 0 Loop time of 1.83932 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.625677578 -596.645941618 -596.645941618 Force two-norm initial, final = 4.15705 1.35065e-09 Force max component initial, final = 4.02884 4.81361e-10 Final line search alpha, max atom move = 1 4.81361e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 75.38 Neigh | 0.21195 | 0.21195 | 0.21195 | 0.0 | 11.52 Comm | 0.071072 | 0.071072 | 0.071072 | 0.0 | 3.86 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.07 Other | | 0.1683 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 210 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306885 -596.92641 -596.92641 -889.81851 184.23791 -132.72889 -2720.9645 -596.92641 0 1306900 -596.94881 -596.94881 -388.10406 -1153.2881 -3.3643298 -7.6597991 -596.94881 0 1307000 -596.95326 -596.95326 -20.665094 -23.184614 -15.687563 -23.123105 -596.95326 0 1307100 -596.95346 -596.95346 1.0299624 1.294082 1.3442446 0.45156055 -596.95346 0 1307200 -596.95346 -596.95346 2.4063387 -2.4437189 4.2961437 5.3665913 -596.95346 0 1307300 -596.95346 -596.95346 0.11618185 0.36162812 -0.02762489 0.014542334 -596.95346 0 1307400 -596.95346 -596.95346 -0.019501587 -0.0080982349 -0.17986956 0.12946303 -596.95346 0 1307500 -596.95346 -596.95346 -0.031695577 0.04354801 0.053712292 -0.19234703 -596.95346 0 1307600 -596.95346 -596.95346 -0.086654277 -0.10705788 -0.06619361 -0.086711339 -596.95346 0 1307700 -596.95346 -596.95346 0.00012599533 0.00047111755 0.00053087324 -0.0006240048 -596.95346 0 1307800 -596.95346 -596.95346 -6.5321163e-07 -7.3897964e-06 2.4070932e-06 3.0230683e-06 -596.95346 0 1307900 -596.95346 -596.95346 7.0749892e-09 -1.9877098e-08 1.7931398e-08 2.3170668e-08 -596.95346 0 1307949 -596.95346 -596.95346 -5.4961739e-09 -3.1032599e-08 -4.6165896e-09 1.9160667e-08 -596.95346 0 Loop time of 1.7313 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.926410856 -596.953462715 -596.953462715 Force two-norm initial, final = 4.76687 6.54383e-11 Force max component initial, final = 4.62148 5.26808e-11 Final line search alpha, max atom move = 1 5.26808e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 74.72 Neigh | 0.2182 | 0.2182 | 0.2182 | 0.0 | 12.60 Comm | 0.065391 | 0.065391 | 0.065391 | 0.0 | 3.78 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.07 Other | | 0.1527 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 215 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307949 -597.26863 -597.26863 -974.73533 174.84578 -127.63062 -2971.4211 -597.26863 0 1308000 -597.30052 -597.30052 14.972447 25.257206 -8.0759502 27.736085 -597.30052 0 1308100 -597.30184 -597.30184 1.9665293 9.4582348 -7.592319 4.0336722 -597.30184 0 1308200 -597.30186 -597.30186 0.41144926 0.89375913 0.78026634 -0.4396777 -597.30186 0 1308300 -597.30186 -597.30186 -0.63378501 0.01946636 -0.59695837 -1.323863 -597.30186 0 1308400 -597.30187 -597.30187 -1.1652705 -1.6271882 -1.1625313 -0.70609199 -597.30187 0 1308500 -597.30187 -597.30187 0.1020851 0.11995537 -0.25161092 0.43791085 -597.30187 0 1308600 -597.30187 -597.30187 0.049536268 -0.086674954 0.035750941 0.19953282 -597.30187 0 1308700 -597.30187 -597.30187 -0.037205751 -0.37757034 -0.016715109 0.28266819 -597.30187 0 1308800 -597.30187 -597.30187 0.00055670001 0.0010992132 0.002388282 -0.0018173952 -597.30187 0 1308900 -597.30187 -597.30187 -0.00012455147 -2.3410935e-05 -0.00026902205 -8.1221426e-05 -597.30187 0 1308946 -597.30187 -597.30187 2.8394604e-06 -0.00024527586 0.000126422 0.00012737224 -597.30187 0 Loop time of 1.6792 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.268631474 -597.301865289 -597.301865289 Force two-norm initial, final = 5.20409 5.18884e-07 Force max component initial, final = 5.04463 4.1617e-07 Final line search alpha, max atom move = 1 4.1617e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 72.94 Neigh | 0.2413 | 0.2413 | 0.2413 | 0.0 | 14.37 Comm | 0.064623 | 0.064623 | 0.064623 | 0.0 | 3.85 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.07 Other | | 0.1472 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 241 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308946 -597.64099 -597.64099 -1024.0776 143.17019 -119.92466 -3095.4782 -597.64099 0 1309000 -597.67671 -597.67671 -97.045272 -284.26719 -93.163455 86.294832 -597.67671 0 1309100 -597.67821 -597.67821 6.913323 30.514543 0.10192255 -9.8764962 -597.67821 0 1309200 -597.67824 -597.67824 -1.0534714 -1.0010828 -2.342231 0.18289968 -597.67824 0 1309300 -597.67824 -597.67824 -1.0239771 -0.61017326 -1.5919378 -0.86982024 -597.67824 0 1309400 -597.67824 -597.67824 0.48227466 0.33001174 0.68985174 0.4269605 -597.67824 0 1309500 -597.67824 -597.67824 -0.015821113 0.042622854 -0.086259186 -0.0038270078 -597.67824 0 1309600 -597.67824 -597.67824 -0.029261708 -0.033246437 -0.025231295 -0.029307392 -597.67824 0 1309700 -597.67824 -597.67824 -0.028999841 -0.049216372 -0.0363705 -0.0014126513 -597.67824 0 1309800 -597.67824 -597.67824 -0.0021936939 -0.0011058246 -0.0021279469 -0.0033473102 -597.67824 0 1309900 -597.67824 -597.67824 -6.6759013e-06 -8.1129419e-05 8.9292943e-05 -2.8191227e-05 -597.67824 0 1310000 -597.67824 -597.67824 -6.478139e-08 6.1510036e-07 3.9037554e-08 -8.4848208e-07 -597.67824 0 1310100 -597.67824 -597.67824 1.2890985e-08 1.5577722e-10 2.2938648e-08 1.557853e-08 -597.67824 0 1310182 -597.67824 -597.67824 -1.0587038e-08 5.1234642e-09 8.2222131e-10 -3.7706799e-08 -597.67824 0 Loop time of 1.96994 on 1 procs for 1236 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.640991824 -597.678243672 -597.678243672 Force two-norm initial, final = 5.42073 6.86116e-11 Force max component initial, final = 5.25271 6.39881e-11 Final line search alpha, max atom move = 1 6.39881e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 76.07 Neigh | 0.21543 | 0.21543 | 0.21543 | 0.0 | 10.94 Comm | 0.075788 | 0.075788 | 0.075788 | 0.0 | 3.85 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.07 Other | | 0.1786 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 Neighbor list builds = 209 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310182 -598.02098 -598.02098 -1034.3871 68.603028 -102.45474 -3069.3095 -598.02098 0 1310200 -598.05226 -598.05226 -62.749643 -83.892177 -148.16137 43.804616 -598.05226 0 1310300 -598.05773 -598.05773 -11.025684 -12.818396 0.74085391 -20.999509 -598.05773 0 1310400 -598.05796 -598.05796 4.4994788 1.9389594 3.0219065 8.5375704 -598.05796 0 1310500 -598.05798 -598.05798 -1.7613325 -5.2875901 -2.0160826 2.0196754 -598.05798 0 1310600 -598.05798 -598.05798 -0.059838044 -1.3651738 -0.30303544 1.4886951 -598.05798 0 1310700 -598.05798 -598.05798 -0.039956297 -0.31646997 0.45168111 -0.25508003 -598.05798 0 1310800 -598.05798 -598.05798 -0.049578772 -0.018678266 -0.12766994 -0.0023881121 -598.05798 0 1310900 -598.05798 -598.05798 -0.0070641554 -0.0074177926 -0.0058724361 -0.0079022376 -598.05798 0 1311000 -598.05798 -598.05798 -0.00024957534 -0.0018050027 0.0025857812 -0.0015295045 -598.05798 0 1311040 -598.05798 -598.05798 -5.5534435e-06 1.6647901e-05 -6.7575407e-05 3.4267175e-05 -598.05798 0 Loop time of 1.51763 on 1 procs for 858 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.020975392 -598.057979118 -598.057979118 Force two-norm initial, final = 5.37015 1.65516e-07 Force max component initial, final = 5.20575 1.14564e-07 Final line search alpha, max atom move = 1 1.14564e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 70.67 Neigh | 0.25331 | 0.25331 | 0.25331 | 0.0 | 16.69 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 3.98 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1303 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 246 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311040 -598.37189 -598.37189 -920.84642 -9.2581505 -32.256941 -2721.0242 -598.37189 0 1311100 -598.40061 -598.40061 14.256098 29.202522 -4.5233652 18.089138 -598.40061 0 1311200 -598.40154 -598.40154 6.9594601 17.439354 -3.6811565 7.1201826 -598.40154 0 1311300 -598.40155 -598.40155 -2.6745828 -1.5150566 -4.1234446 -2.3852474 -598.40155 0 1311400 -598.40156 -598.40156 -0.65792257 2.6917916 -6.2088999 1.5433406 -598.40156 0 1311500 -598.40156 -598.40156 -0.0037345064 -0.35371909 0.098747782 0.24376778 -598.40156 0 1311600 -598.40156 -598.40156 0.0017808763 0.0060443587 0.0034872336 -0.0041889634 -598.40156 0 1311616 -598.40156 -598.40156 0.012445849 0.015424063 0.012357421 0.009556063 -598.40156 0 Loop time of 1.05405 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.371886014 -598.401560119 -598.401560119 Force two-norm initial, final = 4.76123 4.28846e-05 Force max component initial, final = 4.61283 2.61338e-05 Final line search alpha, max atom move = 1 2.61338e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7129 | 0.7129 | 0.7129 | 0.0 | 67.63 Neigh | 0.2111 | 0.2111 | 0.2111 | 0.0 | 20.03 Comm | 0.042898 | 0.042898 | 0.042898 | 0.0 | 4.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.08637 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 206 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311616 -598.64111 -598.64111 -691.73605 -103.25567 51.517092 -2023.4696 -598.64111 0 1311700 -598.65689 -598.65689 -173.48372 -142.3877 -139.06964 -238.99381 -598.65689 0 1311800 -598.65732 -598.65732 1.7011648 1.6645365 3.1835861 0.2553717 -598.65732 0 1311900 -598.65732 -598.65732 -3.0205146 -2.0627661 -4.1334346 -2.865343 -598.65732 0 1312000 -598.65732 -598.65732 -0.1506638 0.034935662 0.57288198 -1.059809 -598.65732 0 1312100 -598.65732 -598.65732 0.033168788 0.043693308 -0.09923644 0.1550495 -598.65732 0 1312200 -598.65732 -598.65732 -0.042558764 -0.16277946 0.056383159 -0.021279993 -598.65732 0 1312300 -598.65732 -598.65732 -0.022098752 0.043208879 -0.047904609 -0.061600526 -598.65732 0 1312400 -598.65732 -598.65732 -0.0017765021 -0.0093013169 -0.010775984 0.014747795 -598.65732 0 1312500 -598.65732 -598.65732 -0.0075368919 -0.012577439 -0.0037954567 -0.0062377801 -598.65732 0 1312600 -598.65732 -598.65732 6.8963737e-05 -1.7844276e-05 0.00023027536 -5.5398751e-06 -598.65732 0 1312700 -598.65732 -598.65732 -2.0304435e-06 -7.0784629e-06 -7.8943468e-06 8.881479e-06 -598.65732 0 1312754 -598.65732 -598.65732 -1.2813234e-08 1.7549628e-07 6.945346e-08 -2.8338944e-07 -598.65732 0 Loop time of 1.79823 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.641110779 -598.657322411 -598.657322411 Force two-norm initial, final = 3.54742 5.79869e-10 Force max component initial, final = 3.42887 4.80252e-10 Final line search alpha, max atom move = 1 4.80252e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 77.73 Neigh | 0.16384 | 0.16384 | 0.16384 | 0.0 | 9.11 Comm | 0.067515 | 0.067515 | 0.067515 | 0.0 | 3.75 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.07 Other | | 0.1675 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312754 -598.77263 -598.77263 -342.07962 -225.7976 159.67583 -960.11709 -598.77263 0 1312800 -598.77593 -598.77593 196.8233 237.70641 246.52758 106.2359 -598.77593 0 1312900 -598.77614 -598.77614 -4.7407882 -8.6523144 -1.5560374 -4.0140127 -598.77614 0 1313000 -598.77615 -598.77615 -0.027015925 -0.31250396 0.08870159 0.1427546 -598.77615 0 1313100 -598.77615 -598.77615 0.02816716 0.1481053 -0.12220688 0.058603061 -598.77615 0 1313200 -598.77615 -598.77615 0.034522052 0.0024589086 0.026672737 0.074434512 -598.77615 0 1313300 -598.77615 -598.77615 -0.0015724896 -0.0028785537 -0.00065571778 -0.0011831972 -598.77615 0 1313400 -598.77615 -598.77615 9.5039441e-06 2.8801242e-05 -3.658879e-05 3.6299379e-05 -598.77615 0 1313492 -598.77615 -598.77615 3.4749126e-08 -1.5568371e-08 7.5838424e-08 4.3977324e-08 -598.77615 0 Loop time of 1.28184 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.772630351 -598.776151605 -598.776151605 Force two-norm initial, final = 1.74466 3.59251e-10 Force max component initial, final = 1.62649 1.28452e-10 Final line search alpha, max atom move = 1 1.28452e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92691 | 0.92691 | 0.92691 | 0.0 | 72.31 Neigh | 0.19015 | 0.19015 | 0.19015 | 0.0 | 14.83 Comm | 0.050178 | 0.050178 | 0.050178 | 0.0 | 3.91 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.06 Other | | 0.1136 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 184 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313492 -598.73836 -598.73836 92.816979 -336.03085 297.64415 316.83764 -598.73836 0 1313500 -598.73868 -598.73868 -18.921668 31.165327 -15.800146 -72.130186 -598.73868 0 1313600 -598.7388 -598.7388 9.9630248 6.0375673 23.061391 0.79011579 -598.7388 0 1313700 -598.7388 -598.7388 0.30770789 -0.091929592 -0.0078597488 1.022913 -598.7388 0 1313800 -598.7388 -598.7388 0.06521597 0.09637448 0.14643963 -0.047166203 -598.7388 0 1313900 -598.7388 -598.7388 -0.046239855 -0.22517597 -0.036657189 0.12311359 -598.7388 0 1314000 -598.7388 -598.7388 0.010434429 0.013906845 0.040957868 -0.023561426 -598.7388 0 1314100 -598.7388 -598.7388 0.02511198 0.057060151 -0.014034842 0.03231063 -598.7388 0 1314107 -598.7388 -598.7388 0.0050974458 0.011462449 -0.0028329841 0.0066628727 -598.7388 0 Loop time of 0.970409 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.738359458 -598.73879872 -598.73879872 Force two-norm initial, final = 0.941891 3.23358e-05 Force max component initial, final = 0.569177 1.94181e-05 Final line search alpha, max atom move = 1 1.94181e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75746 | 0.75746 | 0.75746 | 0.0 | 78.06 Neigh | 0.084788 | 0.084788 | 0.084788 | 0.0 | 8.74 Comm | 0.036422 | 0.036422 | 0.036422 | 0.0 | 3.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.09094 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314107 -598.55892 -598.55892 508.06369 -397.26961 399.44482 1522.0159 -598.55892 0 1314200 -598.567 -598.567 -15.574278 -17.350382 -13.789139 -15.583312 -598.567 0 1314300 -598.56704 -598.56704 1.7799961 4.3225817 1.2071033 -0.18969659 -598.56704 0 1314400 -598.56705 -598.56705 0.15923815 0.36318836 2.0911841 -1.976658 -598.56705 0 1314500 -598.56705 -598.56705 -0.10149102 -0.023826352 -0.11632549 -0.16432122 -598.56705 0 1314600 -598.56705 -598.56705 -1.3898725e-05 -2.0997179e-05 2.0288589e-05 -4.0987587e-05 -598.56705 0 1314651 -598.56705 -598.56705 5.6685723e-05 6.2550138e-05 7.6456208e-06 9.986141e-05 -598.56705 0 Loop time of 0.956679 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.558922469 -598.567045376 -598.567045376 Force two-norm initial, final = 2.82995 2.16831e-07 Force max component initial, final = 2.57812 1.69144e-07 Final line search alpha, max atom move = 1 1.69144e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68624 | 0.68624 | 0.68624 | 0.0 | 71.73 Neigh | 0.14829 | 0.14829 | 0.14829 | 0.0 | 15.50 Comm | 0.037274 | 0.037274 | 0.037274 | 0.0 | 3.90 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.06 Other | | 0.08416 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314651 -598.29046 -598.29046 807.82302 -416.33286 457.49219 2382.3097 -598.29046 0 1314700 -598.30818 -598.30818 -17.189008 -0.096610254 20.316027 -71.786441 -598.30818 0 1314800 -598.30897 -598.30897 -6.5463653 -8.5251185 -4.6024687 -6.5115088 -598.30897 0 1314900 -598.30905 -598.30905 4.5220711 4.3294926 10.065813 -0.82909198 -598.30905 0 1315000 -598.30905 -598.30905 -0.28435444 -2.3078327 -2.0950498 3.5498191 -598.30905 0 1315100 -598.30905 -598.30905 0.10503574 0.060876114 0.24744821 0.0067828952 -598.30905 0 1315200 -598.30905 -598.30905 -0.010514828 -0.0087900502 -0.0088111781 -0.013943255 -598.30905 0 1315300 -598.30905 -598.30905 0.00082506283 0.0026296095 -0.0017868591 0.0016324381 -598.30905 0 1315400 -598.30905 -598.30905 -5.0849404e-05 -5.182385e-05 -5.2367282e-05 -4.835708e-05 -598.30905 0 1315412 -598.30905 -598.30905 -1.6770118e-07 -7.1796146e-07 -7.342336e-07 9.4909153e-07 -598.30905 0 Loop time of 1.32128 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.290464529 -598.309050307 -598.309050307 Force two-norm initial, final = 4.29609 5.20607e-09 Force max component initial, final = 4.03613 1.60785e-09 Final line search alpha, max atom move = 1 1.60785e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92495 | 0.92495 | 0.92495 | 0.0 | 70.00 Neigh | 0.23246 | 0.23246 | 0.23246 | 0.0 | 17.59 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 3.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.06 Other | | 0.1106 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 231 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315412 -597.99123 -597.99123 926.66779 -420.74763 456.88751 2743.8635 -597.99123 0 1315500 -598.01507 -598.01507 -24.713412 -29.529129 26.68933 -71.300437 -598.01507 0 1315600 -598.01552 -598.01552 -1.4683097 0.73060676 -17.271843 12.136307 -598.01552 0 1315700 -598.01553 -598.01553 5.0863719 10.727249 -1.4216262 5.9534924 -598.01553 0 1315800 -598.01553 -598.01553 -0.18265666 -0.27682221 -0.12529777 -0.14584998 -598.01553 0 1315900 -598.01553 -598.01553 -0.13030502 -0.26780734 0.0085733903 -0.13168111 -598.01553 0 1316000 -598.01553 -598.01553 -0.026969368 -0.023317458 -0.023907327 -0.033683318 -598.01553 0 1316100 -598.01553 -598.01553 -0.0098607895 0.0050074766 -0.017577272 -0.017012573 -598.01553 0 1316200 -598.01553 -598.01553 0.00025051954 -0.0024673227 0.00098336902 0.0022355123 -598.01553 0 1316300 -598.01553 -598.01553 -1.8251243e-06 -2.63715e-06 -1.160573e-06 -1.67765e-06 -598.01553 0 1316339 -598.01553 -598.01553 -1.0281618e-07 -2.245284e-07 -4.1683731e-08 -4.2236421e-08 -598.01553 0 Loop time of 1.44788 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.991228304 -598.015528714 -598.015528714 Force two-norm initial, final = 4.91486 1.98493e-09 Force max component initial, final = 4.65009 4.51159e-10 Final line search alpha, max atom move = 1 4.51159e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 76.84 Neigh | 0.14854 | 0.14854 | 0.14854 | 0.0 | 10.26 Comm | 0.054201 | 0.054201 | 0.054201 | 0.0 | 3.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.06 Other | | 0.1315 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316339 -597.69925 -597.69925 943.96556 -379.9637 422.15025 2789.7101 -597.69925 0 1316400 -597.7228 -597.7228 -50.098396 -99.146452 -88.804871 37.656136 -597.7228 0 1316500 -597.72372 -597.72372 5.1585893 14.264312 -12.721108 13.932563 -597.72372 0 1316600 -597.72378 -597.72378 -24.589396 -33.525725 -17.160313 -23.08215 -597.72378 0 1316700 -597.72379 -597.72379 0.43704291 0.35202737 0.17762716 0.78147421 -597.72379 0 1316800 -597.72379 -597.72379 0.2024899 0.18698937 0.17579855 0.2446818 -597.72379 0 1316900 -597.72379 -597.72379 0.023131313 -0.0059607797 0.14340487 -0.068050153 -597.72379 0 1317000 -597.72379 -597.72379 -0.29721339 -0.67855971 -0.22055961 0.0074791609 -597.72379 0 1317100 -597.72379 -597.72379 0.054275022 0.02787754 0.081673902 0.053273622 -597.72379 0 1317200 -597.72379 -597.72379 -3.5837627e-05 -0.0002012 0.0002091261 -0.00011543897 -597.72379 0 1317300 -597.72379 -597.72379 -0.00037907959 -0.00025888748 -0.00048023031 -0.00039812099 -597.72379 0 1317400 -597.72379 -597.72379 -2.527669e-06 -3.4989684e-06 8.9881427e-07 -4.9828528e-06 -597.72379 0 1317401 -597.72379 -597.72379 3.9835081e-08 8.9181001e-08 -8.7639045e-08 1.1796329e-07 -597.72379 0 Loop time of 1.73317 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.699251256 -597.72378559 -597.72378559 Force two-norm initial, final = 4.97217 1.75261e-09 Force max component initial, final = 4.72946 3.12445e-10 Final line search alpha, max atom move = 1 3.12445e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.3016 | 1.3016 | 0.0 | 75.10 Neigh | 0.2059 | 0.2059 | 0.2059 | 0.0 | 11.88 Comm | 0.066852 | 0.066852 | 0.066852 | 0.0 | 3.86 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.07 Other | | 0.1574 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317401 -597.43728 -597.43728 854.84522 -357.92949 362.43953 2560.0256 -597.43728 0 1317500 -597.45765 -597.45765 -2.5012705 21.046321 11.435803 -39.985936 -597.45765 0 1317600 -597.45786 -597.45786 -1.4216134 -0.71089315 -1.0522246 -2.5017223 -597.45786 0 1317700 -597.45786 -597.45786 -0.94294747 -0.45837618 0.84049066 -3.2109569 -597.45786 0 1317800 -597.45786 -597.45786 -2.6349196 -3.5958252 -0.87734283 -3.4315908 -597.45786 0 1317900 -597.45786 -597.45786 -0.0013506356 -0.018432136 -0.027696454 0.042076683 -597.45786 0 1318000 -597.45786 -597.45786 -0.0095115584 -0.011580043 0.046569327 -0.06352396 -597.45786 0 1318100 -597.45786 -597.45786 0.00016237228 0.00071913818 -0.00031471879 8.2697446e-05 -597.45786 0 1318200 -597.45786 -597.45786 -1.1567491e-08 -2.1425638e-07 -3.6899403e-08 2.1645331e-07 -597.45786 0 1318254 -597.45786 -597.45786 -3.3245726e-08 3.2115697e-08 -2.6180012e-07 1.2994724e-07 -597.45786 0 Loop time of 1.33702 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.437277488 -597.457862504 -597.457862504 Force two-norm initial, final = 4.559 5.08616e-10 Force max component initial, final = 4.34169 4.44132e-10 Final line search alpha, max atom move = 1 4.44132e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99589 | 0.99589 | 0.99589 | 0.0 | 74.49 Neigh | 0.1721 | 0.1721 | 0.1721 | 0.0 | 12.87 Comm | 0.051752 | 0.051752 | 0.051752 | 0.0 | 3.87 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.1162 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318254 -597.21505 -597.21505 743.29073 -282.15857 303.56828 2208.4625 -597.21505 0 1318300 -597.22962 -597.22962 -16.013394 -26.834299 -23.800376 2.5944926 -597.22962 0 1318400 -597.23034 -597.23034 2.1132415 -0.60213262 7.1223347 -0.18047768 -597.23034 0 1318500 -597.23034 -597.23034 -1.9264665 -3.3951671 -4.2937303 1.909498 -597.23034 0 1318600 -597.23035 -597.23035 -0.15477366 -1.2629943 0.43510873 0.36356463 -597.23035 0 1318700 -597.23035 -597.23035 0.087543274 0.073254659 0.205754 -0.016378833 -597.23035 0 1318800 -597.23035 -597.23035 0.090792058 -0.0048758449 0.015975823 0.2612762 -597.23035 0 1318900 -597.23035 -597.23035 -0.0098592512 -0.036525035 0.078782187 -0.071834906 -597.23035 0 1318991 -597.23035 -597.23035 0.025311319 0.024737174 0.025633618 0.025563166 -597.23035 0 Loop time of 1.26695 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.215047442 -597.230346783 -597.230346783 Force two-norm initial, final = 3.92403 9.77232e-05 Force max component initial, final = 3.74675 4.35003e-05 Final line search alpha, max atom move = 1 4.35003e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93091 | 0.93091 | 0.93091 | 0.0 | 73.48 Neigh | 0.17067 | 0.17067 | 0.17067 | 0.0 | 13.47 Comm | 0.049399 | 0.049399 | 0.049399 | 0.0 | 3.90 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.115 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318991 -597.0378 -597.0378 588.53653 -241.7616 233.92125 1773.45 -597.0378 0 1319000 -597.04464 -597.04464 510.2867 1150.7717 -152.5544 532.64283 -597.04464 0 1319100 -597.04755 -597.04755 -28.810665 -0.90492903 -79.287449 -6.2396163 -597.04755 0 1319200 -597.04773 -597.04773 1.173995 -1.4108607 1.3295773 3.6032683 -597.04773 0 1319300 -597.04774 -597.04774 0.60156362 -0.3404294 1.0905467 1.0545736 -597.04774 0 1319400 -597.04774 -597.04774 0.085851911 0.024112605 0.39562654 -0.16218341 -597.04774 0 1319500 -597.04774 -597.04774 -0.021851741 0.086608005 0.09901232 -0.25117555 -597.04774 0 1319600 -597.04774 -597.04774 0.00071770977 0.0016959964 -0.0059955885 0.0064527213 -597.04774 0 1319700 -597.04774 -597.04774 1.0885613e-05 -0.0002756462 0.0009373787 -0.00062907566 -597.04774 0 1319797 -597.04774 -597.04774 8.2121661e-09 -2.0447042e-09 1.3425083e-08 1.3256119e-08 -597.04774 0 Loop time of 1.35374 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.037799278 -597.047742733 -597.047742733 Force two-norm initial, final = 3.15192 7.7717e-11 Force max component initial, final = 3.00966 2.27883e-11 Final line search alpha, max atom move = 1 2.27883e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97691 | 0.97691 | 0.97691 | 0.0 | 72.16 Neigh | 0.20385 | 0.20385 | 0.20385 | 0.0 | 15.06 Comm | 0.053649 | 0.053649 | 0.053649 | 0.0 | 3.96 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.07 Other | | 0.1182 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 202 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319797 -596.90695 -596.90695 442.13173 -171.16148 175.01196 1322.5447 -596.90695 0 1319800 -596.90747 -596.90747 394.93673 220.56282 135.01183 829.23554 -596.90747 0 1319900 -596.9124 -596.9124 -12.507489 15.307393 -20.735662 -32.094199 -596.9124 0 1320000 -596.91247 -596.91247 -0.84635668 1.8486663 -1.2945066 -3.0932298 -596.91247 0 1320100 -596.91247 -596.91247 -0.25469686 -0.49542055 -0.13561425 -0.13305577 -596.91247 0 1320200 -596.91247 -596.91247 -0.064866311 -0.11238793 -0.2240513 0.14184029 -596.91247 0 1320300 -596.91247 -596.91247 0.12914516 0.16679314 0.19012434 0.030518002 -596.91247 0 1320376 -596.91247 -596.91247 -0.0064252195 0.013111736 -0.0010562329 -0.031331162 -596.91247 0 Loop time of 0.99232 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.906948384 -596.912469244 -596.912469244 Force two-norm initial, final = 2.34736 0.000110108 Force max component initial, final = 2.24501 5.3184e-05 Final line search alpha, max atom move = 1 5.3184e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70592 | 0.70592 | 0.70592 | 0.0 | 71.14 Neigh | 0.16067 | 0.16067 | 0.16067 | 0.0 | 16.19 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 4.00 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.08528 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320376 -596.8235 -596.8235 267.54971 -133.21228 103.71888 832.14254 -596.8235 0 1320400 -596.82547 -596.82547 -6.2523861 -11.678147 -10.680692 3.6016807 -596.82547 0 1320500 -596.82575 -596.82575 -2.4377282 1.5392762 -1.367126 -7.4853347 -596.82575 0 1320600 -596.82575 -596.82575 0.043800945 0.25782863 0.15114446 -0.27757025 -596.82575 0 1320700 -596.82575 -596.82575 -0.14097552 -0.45490059 -0.14694484 0.17891887 -596.82575 0 1320800 -596.82575 -596.82575 -0.10295401 -0.25146232 0.063015561 -0.12041527 -596.82575 0 1320900 -596.82575 -596.82575 -0.055294999 0.029738869 -0.067316521 -0.12830735 -596.82575 0 1321000 -596.82575 -596.82575 -0.030011228 -0.0019995622 -0.11337131 0.025337188 -596.82575 0 1321100 -596.82575 -596.82575 -0.0088004728 -0.036063672 0.0081566177 0.0015056364 -596.82575 0 1321139 -596.82575 -596.82575 0.0036949482 0.043622101 0.0075098203 -0.040047077 -596.82575 0 Loop time of 1.23816 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.823497686 -596.825750641 -596.825750641 Force two-norm initial, final = 1.48246 0.000102018 Force max component initial, final = 1.41283 7.40727e-05 Final line search alpha, max atom move = 1 7.40727e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95057 | 0.95057 | 0.95057 | 0.0 | 76.77 Neigh | 0.12431 | 0.12431 | 0.12431 | 0.0 | 10.04 Comm | 0.046822 | 0.046822 | 0.046822 | 0.0 | 3.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.07 Other | | 0.1154 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321139 -596.78739 -596.78739 131.79232 -41.045137 47.4699 388.95219 -596.78739 0 1321200 -596.78783 -596.78783 -5.6307412 -32.821775 -10.913311 26.842862 -596.78783 0 1321300 -596.78784 -596.78784 -0.29746922 -1.3742208 -0.4634983 0.9453114 -596.78784 0 1321400 -596.78784 -596.78784 1.2348206 1.209462 0.6712343 1.8237655 -596.78784 0 1321500 -596.78784 -596.78784 0.28573249 -1.3413348 0.53952172 1.6590105 -596.78784 0 1321600 -596.78784 -596.78784 -0.025315621 -0.021373789 -0.030626215 -0.023946858 -596.78784 0 1321700 -596.78784 -596.78784 0.002527045 0.002693802 0.0025116117 0.0023757212 -596.78784 0 1321800 -596.78784 -596.78784 -5.7571729e-05 -0.00011966219 -6.0347522e-05 7.2945271e-06 -596.78784 0 1321900 -596.78784 -596.78784 -1.9018197e-07 -1.4914615e-07 -2.5063849e-07 -1.7076127e-07 -596.78784 0 1322000 -596.78784 -596.78784 -1.2755644e-07 -1.9881857e-07 7.1859173e-08 -2.5570993e-07 -596.78784 0 1322052 -596.78784 -596.78784 -2.8515616e-08 -8.382326e-08 3.2182758e-08 -3.3906345e-08 -596.78784 0 Loop time of 1.34739 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.787385921 -596.787843193 -596.787843193 Force two-norm initial, final = 0.686021 1.72247e-10 Force max component initial, final = 0.66045 1.42343e-10 Final line search alpha, max atom move = 1 1.42343e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 81.75 Neigh | 0.06682 | 0.06682 | 0.06682 | 0.0 | 4.96 Comm | 0.048412 | 0.048412 | 0.048412 | 0.0 | 3.59 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.07 Other | | 0.1295 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322052 -596.79845 -596.79845 -43.362426 9.7842553 -16.849092 -123.02244 -596.79845 0 1322100 -596.79848 -596.79848 0.65789393 -0.51826735 -0.61121239 3.1031615 -596.79848 0 1322200 -596.79848 -596.79848 0.39912298 0.43638255 0.5781233 0.1828631 -596.79848 0 1322300 -596.79848 -596.79848 0.23338075 0.32423562 0.25177265 0.124134 -596.79848 0 1322400 -596.79848 -596.79848 -0.014669898 0.38308209 -0.35150245 -0.075589331 -596.79848 0 1322500 -596.79848 -596.79848 -0.17216815 -0.23004659 -0.11873221 -0.16772564 -596.79848 0 1322519 -596.79848 -596.79848 -0.13056069 -0.077645284 -0.17033351 -0.14370328 -596.79848 0 Loop time of 0.686224 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.798448191 -596.798484528 -596.798484528 Force two-norm initial, final = 0.215355 0.000428953 Force max component initial, final = 0.208907 0.000289242 Final line search alpha, max atom move = 1 0.000289242 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55409 | 0.55409 | 0.55409 | 0.0 | 80.74 Neigh | 0.042033 | 0.042033 | 0.042033 | 0.0 | 6.13 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 3.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.07 Other | | 0.0646 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322519 -596.85679 -596.85679 -180.47195 86.055228 -70.126196 -557.34489 -596.85679 0 1322600 -596.8578 -596.8578 12.573755 12.701331 16.687811 8.3321219 -596.8578 0 1322700 -596.85781 -596.85781 -1.1692739 -0.020649629 2.4154303 -5.9026024 -596.85781 0 1322800 -596.85781 -596.85781 -0.68908194 -0.4605061 -0.75934577 -0.84739394 -596.85781 0 1322900 -596.85781 -596.85781 0.010280264 -0.014252961 0.0051570735 0.039936681 -596.85781 0 1322964 -596.85781 -596.85781 -0.0045257038 -0.0016715571 -0.004555444 -0.0073501105 -596.85781 0 Loop time of 0.758784 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.856791399 -596.857810522 -596.857810522 Force two-norm initial, final = 0.990673 2.30476e-05 Force max component initial, final = 0.946422 1.24812e-05 Final line search alpha, max atom move = 1 1.24812e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53219 | 0.53219 | 0.53219 | 0.0 | 70.14 Neigh | 0.13172 | 0.13172 | 0.13172 | 0.0 | 17.36 Comm | 0.030425 | 0.030425 | 0.030425 | 0.0 | 4.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.06 Other | | 0.06391 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322964 -596.96231 -596.96231 -320.80689 139.32521 -123.08281 -978.66305 -596.96231 0 1323000 -596.9654 -596.9654 -43.73898 -106.27531 -25.079872 0.13824709 -596.9654 0 1323100 -596.96561 -596.96561 5.541901 22.800031 2.2437045 -8.4180326 -596.96561 0 1323200 -596.96562 -596.96562 -0.22473772 -0.26290696 -0.15300293 -0.25830328 -596.96562 0 1323300 -596.96562 -596.96562 -0.58953035 -0.47619038 -0.98205595 -0.31034471 -596.96562 0 1323400 -596.96562 -596.96562 -0.019841685 0.0092537963 -0.02856254 -0.040216312 -596.96562 0 1323500 -596.96562 -596.96562 0.012845046 0.0028675756 0.017641427 0.018026136 -596.96562 0 1323581 -596.96562 -596.96562 -0.0024733856 -0.0026852305 -0.0033018853 -0.0014330411 -596.96562 0 Loop time of 1.0371 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.962310467 -596.965623971 -596.965623971 Force two-norm initial, final = 1.73885 7.91108e-06 Force max component initial, final = 1.66172 5.60566e-06 Final line search alpha, max atom move = 1 5.60566e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74812 | 0.74812 | 0.74812 | 0.0 | 72.14 Neigh | 0.15666 | 0.15666 | 0.15666 | 0.0 | 15.11 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 3.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.07 Other | | 0.09024 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323581 -597.11457 -597.11457 -465.92102 176.04917 -181.17367 -1392.6386 -597.11457 0 1323600 -597.12053 -597.12053 -67.33766 -31.189603 4.8321555 -175.65553 -597.12053 0 1323700 -597.12132 -597.12132 27.264263 -5.080545 67.452661 19.420673 -597.12132 0 1323800 -597.1214 -597.1214 0.37706654 0.40194395 0.38607136 0.34318433 -597.1214 0 1323900 -597.1214 -597.1214 -0.36431626 -0.19196276 -0.5145065 -0.38647952 -597.1214 0 1324000 -597.1214 -597.1214 -0.23952208 -0.44067564 -0.033740048 -0.24415056 -597.1214 0 1324100 -597.1214 -597.1214 -0.10438194 -0.039761755 -0.21874498 -0.054639087 -597.1214 0 1324200 -597.1214 -597.1214 -0.013810302 -0.029551213 -0.0075384392 -0.0043412553 -597.1214 0 1324300 -597.1214 -597.1214 0.0022722807 0.0089811856 0.012701987 -0.01486633 -597.1214 0 1324400 -597.1214 -597.1214 -4.4792086e-05 -0.00039539347 0.00036515437 -0.00010413716 -597.1214 0 1324500 -597.1214 -597.1214 -3.3340133e-07 5.615508e-07 -3.6957864e-06 2.1340316e-06 -597.1214 0 1324600 -597.1214 -597.1214 -5.5620258e-08 -1.2975029e-08 -1.5406311e-07 1.7736556e-10 -597.1214 0 1324621 -597.1214 -597.1214 -3.6304124e-08 -4.2788386e-11 -6.4284113e-08 -4.4585469e-08 -597.1214 0 Loop time of 1.69473 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.114565106 -597.121403067 -597.121403067 Force two-norm initial, final = 2.47079 1.33228e-10 Force max component initial, final = 2.36427 1.09113e-10 Final line search alpha, max atom move = 1 1.09113e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3299 | 1.3299 | 1.3299 | 0.0 | 78.47 Neigh | 0.13408 | 0.13408 | 0.13408 | 0.0 | 7.91 Comm | 0.063972 | 0.063972 | 0.063972 | 0.0 | 3.77 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.07 Other | | 0.1654 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324621 -597.3127 -597.3127 -581.55137 231.747 -222.5606 -1753.8405 -597.3127 0 1324700 -597.32364 -597.32364 -28.503629 -63.245465 -9.0369143 -13.228509 -597.32364 0 1324800 -597.32388 -597.32388 -0.77168673 -2.6375707 1.0414802 -0.71896976 -597.32388 0 1324900 -597.32391 -597.32391 -3.9856991 -8.0695704 -1.0037178 -2.8838091 -597.32391 0 1325000 -597.32391 -597.32391 0.031994543 -0.3381492 0.29871649 0.13541634 -597.32391 0 1325100 -597.32391 -597.32391 0.01994396 0.077324699 0.032963532 -0.050456352 -597.32391 0 1325200 -597.32391 -597.32391 0.22646757 0.1893908 0.02739231 0.46261961 -597.32391 0 1325300 -597.32391 -597.32391 0.041166975 -0.048804503 0.053855551 0.11844988 -597.32391 0 1325400 -597.32391 -597.32391 0.29557455 0.1341345 0.418003 0.33458615 -597.32391 0 1325500 -597.32391 -597.32391 -0.030863546 -0.036062763 -0.050734979 -0.0057928959 -597.32391 0 1325600 -597.32391 -597.32391 -0.002060147 -0.016670723 0.0074874247 0.0030028573 -597.32391 0 1325700 -597.32391 -597.32391 0.0057166266 0.11028791 -0.093420212 0.00028218075 -597.32391 0 1325800 -597.32391 -597.32391 -0.0028469609 -0.0048035757 -0.0033369449 -0.00040036199 -597.32391 0 1325900 -597.32391 -597.32391 9.04546e-06 1.1888277e-05 3.7011423e-05 -2.1763321e-05 -597.32391 0 1325936 -597.32391 -597.32391 -8.5943548e-06 -8.4323072e-06 -6.6122538e-06 -1.0738503e-05 -597.32391 0 Loop time of 2.06104 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.312696901 -597.323906946 -597.323906946 Force two-norm initial, final = 3.1143 2.60903e-08 Force max component initial, final = 2.97683 1.8227e-08 Final line search alpha, max atom move = 1 1.8227e-08 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 78.70 Neigh | 0.16241 | 0.16241 | 0.16241 | 0.0 | 7.88 Comm | 0.077525 | 0.077525 | 0.077525 | 0.0 | 3.76 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.07 Other | | 0.1973 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325936 -597.5531 -597.5531 -689.14427 287.87823 -271.09939 -2084.2117 -597.5531 0 1326000 -597.56868 -597.56868 -38.064135 -78.545219 26.452216 -62.099401 -597.56868 0 1326100 -597.56912 -597.56912 -10.580226 -32.706883 4.0095844 -3.0433783 -597.56912 0 1326200 -597.56917 -597.56917 -1.5039287 -1.7615555 -2.4030872 -0.34714343 -597.56917 0 1326300 -597.56917 -597.56917 -0.93690213 -1.7915136 -1.3670689 0.34787615 -597.56917 0 1326400 -597.56917 -597.56917 -0.15777225 -0.13797315 0.010838563 -0.34618217 -597.56917 0 1326500 -597.56917 -597.56917 0.31091559 0.43443522 0.4801553 0.018156253 -597.56917 0 1326600 -597.56917 -597.56917 0.37503579 0.45430444 0.41273767 0.25806525 -597.56917 0 1326700 -597.56917 -597.56917 0.010208251 0.017833994 -0.00085897663 0.013649736 -597.56917 0 1326755 -597.56917 -597.56917 -2.9504613e-05 0.00094651374 0.0015067822 -0.0025418098 -597.56917 0 Loop time of 1.3719 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.553099115 -597.569172118 -597.569172118 Force two-norm initial, final = 3.70462 8.14486e-06 Force max component initial, final = 3.53661 4.31322e-06 Final line search alpha, max atom move = 1 4.31322e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99203 | 0.99203 | 0.99203 | 0.0 | 72.31 Neigh | 0.20398 | 0.20398 | 0.20398 | 0.0 | 14.87 Comm | 0.054619 | 0.054619 | 0.054619 | 0.0 | 3.98 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1202 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 Neighbor list builds = 209 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326755 -597.82803 -597.82803 -777.35258 321.50891 -329.71702 -2323.8496 -597.82803 0 1326800 -597.84742 -597.84742 225.1283 197.1186 612.48572 -134.21943 -597.84742 0 1326900 -597.84845 -597.84845 -6.3658151 -6.9536317 -3.6190616 -8.5247519 -597.84845 0 1327000 -597.84849 -597.84849 -1.2502236 -1.2767802 -1.253156 -1.2207347 -597.84849 0 1327100 -597.84849 -597.84849 1.7676313 1.6227718 -0.45852207 4.1386442 -597.84849 0 1327200 -597.8485 -597.8485 0.33002538 0.36839556 0.71099595 -0.089315359 -597.8485 0 1327292 -597.8485 -597.8485 0.077835752 0.13364985 0.054556971 0.045300435 -597.8485 0 Loop time of 0.973272 on 1 procs for 537 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.828029042 -597.848495602 -597.848495602 Force two-norm initial, final = 4.13722 0.000256947 Force max component initial, final = 3.94197 0.000226607 Final line search alpha, max atom move = 1 0.000226607 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65238 | 0.65238 | 0.65238 | 0.0 | 67.03 Neigh | 0.20033 | 0.20033 | 0.20033 | 0.0 | 20.58 Comm | 0.040236 | 0.040236 | 0.040236 | 0.0 | 4.13 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.07965 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52144 ave 52144 max 52144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52144 Ave neighs/atom = 449.517 Neighbor list builds = 204 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327292 -598.12261 -598.12261 -824.89042 336.68657 -378.10896 -2433.2489 -598.12261 0 1327300 -598.13792 -598.13792 132.46223 180.52336 191.96594 24.897374 -598.13792 0 1327400 -598.1451 -598.1451 14.691632 -30.869678 -1.1292957 76.073871 -598.1451 0 1327500 -598.14522 -598.14522 1.5455702 3.2830818 1.098685 0.25494393 -598.14522 0 1327600 -598.14522 -598.14522 3.3447837 1.2639603 3.4839634 5.2864274 -598.14522 0 1327700 -598.14522 -598.14522 0.32511726 -0.20807414 0.43681936 0.74660655 -598.14522 0 1327800 -598.14522 -598.14522 0.11023077 0.083153114 0.21267786 0.034861324 -598.14522 0 1327900 -598.14522 -598.14522 0.078638707 0.16921018 0.057526555 0.0091793907 -598.14522 0 1328000 -598.14522 -598.14522 0.0013339509 0.019523111 -0.0162343 0.00071304221 -598.14522 0 1328100 -598.14522 -598.14522 -3.8579239e-06 -1.3562683e-05 -2.3002374e-05 2.4991285e-05 -598.14522 0 1328200 -598.14522 -598.14522 1.5204545e-06 -3.4059394e-07 -2.4133178e-06 7.3152752e-06 -598.14522 0 1328223 -598.14522 -598.14522 -1.3116302e-08 6.1681278e-09 -1.2019089e-07 7.4673859e-08 -598.14522 0 Loop time of 1.56015 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.122610053 -598.145223657 -598.145223657 Force two-norm initial, final = 4.33968 3.0284e-10 Force max component initial, final = 4.12605 2.03747e-10 Final line search alpha, max atom move = 1 2.03747e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 74.33 Neigh | 0.19763 | 0.19763 | 0.19763 | 0.0 | 12.67 Comm | 0.060003 | 0.060003 | 0.060003 | 0.0 | 3.85 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1416 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 Neighbor list builds = 201 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328223 -598.40895 -598.40895 -776.14322 360.94037 -395.03597 -2294.334 -598.40895 0 1328300 -598.42903 -598.42903 -27.389074 -9.4604166 14.744409 -87.451216 -598.42903 0 1328400 -598.42946 -598.42946 0.81672385 5.060294 -0.094579734 -2.5155428 -598.42946 0 1328500 -598.42947 -598.42947 0.28529748 1.4425501 1.0483676 -1.6350252 -598.42947 0 1328600 -598.42947 -598.42947 -1.2416976 -5.3565271 -2.2802104 3.9116447 -598.42947 0 1328700 -598.42947 -598.42947 0.034106581 -0.13412109 0.22495168 0.01148916 -598.42947 0 1328800 -598.42947 -598.42947 -0.024233155 -0.089551262 -0.11650773 0.13335952 -598.42947 0 1328821 -598.42947 -598.42947 0.062153076 0.017693595 0.093386269 0.075379365 -598.42947 0 Loop time of 1.08323 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.408953059 -598.429467808 -598.429467808 Force two-norm initial, final = 4.1145 0.00024109 Force max component initial, final = 3.88906 0.000158257 Final line search alpha, max atom move = 1 0.000158257 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71888 | 0.71888 | 0.71888 | 0.0 | 66.36 Neigh | 0.23135 | 0.23135 | 0.23135 | 0.0 | 21.36 Comm | 0.044577 | 0.044577 | 0.044577 | 0.0 | 4.12 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.08765 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 235 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328821 -598.64424 -598.64424 -638.16639 349.6897 -390.56785 -1873.621 -598.64424 0 1328900 -598.65736 -598.65736 -2.7135821 -25.142774 5.0703163 11.931712 -598.65736 0 1329000 -598.65767 -598.65767 -6.3411993 -1.5293087 -12.508851 -4.9854378 -598.65767 0 1329100 -598.65767 -598.65767 0.096273251 2.4220156 1.1750832 -3.3082791 -598.65767 0 1329200 -598.65767 -598.65767 0.24414555 0.16871957 0.40517171 0.15854537 -598.65767 0 1329300 -598.65767 -598.65767 -0.05497846 -0.13801844 -0.0017601369 -0.025156803 -598.65767 0 1329400 -598.65767 -598.65767 0.090948379 0.073037381 0.093026249 0.10678151 -598.65767 0 1329500 -598.65767 -598.65767 -0.00093364629 0.018860656 -0.029794868 0.0081332728 -598.65767 0 1329600 -598.65767 -598.65767 -0.0002760421 -0.00088603896 -0.00031262345 0.00037053612 -598.65767 0 1329700 -598.65767 -598.65767 -4.2856639e-06 -4.9145384e-05 0.0001109545 -7.466611e-05 -598.65767 0 1329800 -598.65767 -598.65767 1.3196231e-05 4.5701734e-06 3.2122666e-05 2.8958532e-06 -598.65767 0 1329892 -598.65767 -598.65767 -2.1364055e-08 -6.664771e-08 3.3689725e-09 -8.1342682e-10 -598.65767 0 Loop time of 1.66786 on 1 procs for 1071 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.644241915 -598.657672382 -598.657672382 Force two-norm initial, final = 3.39385 3.1723e-10 Force max component initial, final = 3.17485 1.12886e-10 Final line search alpha, max atom move = 1 1.12886e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2947 | 1.2947 | 1.2947 | 0.0 | 77.63 Neigh | 0.1509 | 0.1509 | 0.1509 | 0.0 | 9.05 Comm | 0.063793 | 0.063793 | 0.063793 | 0.0 | 3.82 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.07 Other | | 0.1571 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329892 -598.77381 -598.77381 -337.24075 335.75268 -347.95528 -999.51965 -598.77381 0 1329900 -598.77642 -598.77642 12.371507 72.009534 47.376604 -82.271619 -598.77642 0 1330000 -598.77766 -598.77766 -0.036906548 6.7088814 -11.366326 4.5467249 -598.77766 0 1330100 -598.77769 -598.77769 -0.56393673 1.1120564 -0.82236672 -1.9814999 -598.77769 0 1330200 -598.77769 -598.77769 -2.3500654 -2.8177256 -3.3080009 -0.92446984 -598.77769 0 1330300 -598.77769 -598.77769 -1.2457546 -2.4711258 -0.73165074 -0.53448727 -598.77769 0 1330400 -598.77769 -598.77769 0.10544688 0.16557216 0.029139503 0.12162898 -598.77769 0 1330500 -598.77769 -598.77769 -0.062267352 0.045083837 -0.18590365 -0.045982247 -598.77769 0 1330600 -598.77769 -598.77769 0.042805349 0.12273554 0.038142372 -0.032461869 -598.77769 0 1330700 -598.77769 -598.77769 9.873755e-05 -0.00047896826 -0.00015169742 0.00092687832 -598.77769 0 1330800 -598.77769 -598.77769 0.00011181385 0.00026209559 5.6547629e-05 1.6798321e-05 -598.77769 0 1330900 -598.77769 -598.77769 7.1463406e-07 4.8428318e-06 -3.9540747e-07 -2.3035221e-06 -598.77769 0 1330922 -598.77769 -598.77769 1.4189595e-08 6.3152224e-08 1.4343342e-07 -1.6401686e-07 -598.77769 0 Loop time of 1.55811 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.7738094 -598.777688962 -598.777688962 Force two-norm initial, final = 1.93143 8.94697e-10 Force max component initial, final = 1.69323 2.77864e-10 Final line search alpha, max atom move = 1 2.77864e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 77.97 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 8.86 Comm | 0.059294 | 0.059294 | 0.059294 | 0.0 | 3.81 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.07 Other | | 0.1445 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330922 -598.74902 -598.74902 83.197946 294.50283 -264.99498 220.08598 -598.74902 0 1331000 -598.74922 -598.74922 1.8028042 0.59901824 2.8680383 1.941356 -598.74922 0 1331100 -598.74922 -598.74922 -0.10098573 0.27301049 -0.6478882 0.071920526 -598.74922 0 1331200 -598.74922 -598.74922 -0.27696896 -0.48489602 -0.13517329 -0.21083756 -598.74922 0 1331300 -598.74922 -598.74922 0.020662551 0.013880324 5.034327e-05 0.048056986 -598.74922 0 1331400 -598.74922 -598.74922 -0.017970344 -0.019139683 -0.014961767 -0.019809584 -598.74922 0 1331500 -598.74922 -598.74922 0.00025978681 0.00012282793 0.00053324988 0.00012328261 -598.74922 0 1331600 -598.74922 -598.74922 1.3124433e-05 -1.9884266e-06 1.4581842e-05 2.6779884e-05 -598.74922 0 1331700 -598.74922 -598.74922 -7.3070495e-07 -1.6305151e-06 -2.0330262e-07 -3.5829707e-07 -598.74922 0 1331780 -598.74922 -598.74922 -4.4551e-09 2.3089296e-08 -2.1241138e-08 -1.5213458e-08 -598.74922 0 Loop time of 1.27956 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.74901735 -598.749223799 -598.749223799 Force two-norm initial, final = 0.7737 7.46497e-11 Force max component initial, final = 0.498835 3.91077e-11 Final line search alpha, max atom move = 1 3.91077e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 81.66 Neigh | 0.060415 | 0.060415 | 0.060415 | 0.0 | 4.72 Comm | 0.046939 | 0.046939 | 0.046939 | 0.0 | 3.67 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.07 Other | | 0.1263 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331780 -598.55889 -598.55889 552.46401 201.18187 -121.36437 1577.5745 -598.55889 0 1331800 -598.56636 -598.56636 139.76842 -360.28784 289.01203 490.58107 -598.56636 0 1331900 -598.56753 -598.56753 41.440889 69.894736 21.197333 33.230596 -598.56753 0 1332000 -598.56755 -598.56755 1.2868616 1.5069573 -0.010136217 2.3637636 -598.56755 0 1332100 -598.56755 -598.56755 0.17647404 -0.96440563 1.0934054 0.40042236 -598.56755 0 1332200 -598.56755 -598.56755 0.69220753 1.7396067 0.34299551 -0.0059796699 -598.56755 0 1332300 -598.56755 -598.56755 -0.05818687 -0.1006565 -0.11291297 0.039008858 -598.56755 0 1332400 -598.56755 -598.56755 -0.054134871 -0.0060793663 -0.026831561 -0.12949369 -598.56755 0 1332500 -598.56755 -598.56755 0.058362881 0.15805246 0.067430168 -0.050393982 -598.56755 0 1332529 -598.56755 -598.56755 -0.0027768946 -0.0020308889 -0.005809633 -0.00049016202 -598.56755 0 Loop time of 1.20746 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.558886261 -598.567551968 -598.567551968 Force two-norm initial, final = 2.79016 1.85431e-05 Force max component initial, final = 2.67221 9.84304e-06 Final line search alpha, max atom move = 1 9.84304e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88945 | 0.88945 | 0.88945 | 0.0 | 73.66 Neigh | 0.16205 | 0.16205 | 0.16205 | 0.0 | 13.42 Comm | 0.047734 | 0.047734 | 0.047734 | 0.0 | 3.95 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.1072 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332529 -598.24238 -598.24238 955.62966 104.44854 9.1885241 2753.2519 -598.24238 0 1332600 -598.26637 -598.26637 47.332345 4.3116826 97.171151 40.5142 -598.26637 0 1332700 -598.2672 -598.2672 -9.9534658 -9.4735616 -27.801873 7.4150368 -598.2672 0 1332800 -598.26723 -598.26723 0.94805962 2.161288 2.4402753 -1.7573844 -598.26723 0 1332900 -598.26723 -598.26723 -0.91346828 -1.4174096 -0.41879051 -0.90420475 -598.26723 0 1333000 -598.26723 -598.26723 0.045877681 0.04943593 0.0273323 0.060864812 -598.26723 0 1333100 -598.26723 -598.26723 0.063245541 0.18821889 -0.21083049 0.21234823 -598.26723 0 1333200 -598.26723 -598.26723 0.025387536 -0.0082358825 0.012101161 0.072297329 -598.26723 0 1333300 -598.26723 -598.26723 -0.0024673928 0.03371129 -0.032550424 -0.0085630444 -598.26723 0 1333400 -598.26723 -598.26723 0.0015395932 -0.00010251026 -0.003712647 0.008433937 -598.26723 0 1333500 -598.26723 -598.26723 -3.4059335e-05 -5.1633904e-05 -0.00016374914 0.00011320504 -598.26723 0 1333510 -598.26723 -598.26723 0.00013809015 4.5325203e-05 0.00028090805 8.8037203e-05 -598.26723 0 Loop time of 1.60405 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.242379006 -598.267232528 -598.267232528 Force two-norm initial, final = 4.82101 8.30661e-07 Force max component initial, final = 4.66464 4.76083e-07 Final line search alpha, max atom move = 1 4.76083e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 72.84 Neigh | 0.23039 | 0.23039 | 0.23039 | 0.0 | 14.36 Comm | 0.063345 | 0.063345 | 0.063345 | 0.0 | 3.95 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.06 Other | | 0.1407 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 236 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333510 -597.8638 -597.8638 1168.4216 -56.139541 90.519727 3470.8845 -597.8638 0 1333600 -597.90113 -597.90113 -12.665537 -6.6765278 -9.0376365 -22.282446 -597.90113 0 1333700 -597.9018 -597.9018 4.3091379 9.7893984 0.77552903 2.3624861 -597.9018 0 1333800 -597.90181 -597.90181 -1.5338938 -1.2378945 -1.0642357 -2.2995512 -597.90181 0 1333900 -597.90181 -597.90181 -0.019469806 -0.13750669 0.20467126 -0.12557398 -597.90181 0 1334000 -597.90181 -597.90181 -0.023442194 0.03851365 -0.070445246 -0.038394986 -597.90181 0 1334100 -597.90181 -597.90181 0.009289627 0.14871127 -0.016358205 -0.10448418 -597.90181 0 1334200 -597.90181 -597.90181 -0.00015645788 0.034055761 -0.024092965 -0.010432169 -597.90181 0 1334300 -597.90181 -597.90181 -1.4925207e-05 0.00025888486 -0.00027431483 -2.9345646e-05 -597.90181 0 1334400 -597.90181 -597.90181 -2.1298327e-07 2.199354e-07 -8.9855427e-07 3.9669055e-08 -597.90181 0 1334463 -597.90181 -597.90181 -2.5828995e-09 1.4665948e-08 -5.0017074e-09 -1.7412939e-08 -597.90181 0 Loop time of 1.52067 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.863797682 -597.901810509 -597.901810509 Force two-norm initial, final = 6.07618 5.50587e-11 Force max component initial, final = 5.88258 2.95097e-11 Final line search alpha, max atom move = 1 2.95097e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 75.47 Neigh | 0.17371 | 0.17371 | 0.17371 | 0.0 | 11.42 Comm | 0.058857 | 0.058857 | 0.058857 | 0.0 | 3.87 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1392 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334463 -597.47561 -597.47561 1270.1715 -114.31274 140.10202 3784.7251 -597.47561 0 1334500 -597.5157 -597.5157 -464.75919 -609.68982 -360.72029 -423.86746 -597.5157 0 1334600 -597.51882 -597.51882 41.527693 260.18896 -9.974452 -125.63143 -597.51882 0 1334700 -597.51902 -597.51902 -7.8321461 -7.1818627 -6.4953207 -9.819255 -597.51902 0 1334800 -597.51902 -597.51902 2.6166897 3.3035837 3.958355 0.58813027 -597.51902 0 1334900 -597.51902 -597.51902 -0.42411401 -0.41881917 -0.23045879 -0.62306406 -597.51902 0 1335000 -597.51902 -597.51902 0.019033266 -0.030787293 0.021052216 0.066834874 -597.51902 0 1335100 -597.51902 -597.51902 0.0036041131 0.0058073461 0.0036560033 0.0013489897 -597.51902 0 1335200 -597.51902 -597.51902 0.0015976944 0.0016709684 0.0016232118 0.0014989029 -597.51902 0 1335284 -597.51902 -597.51902 2.4311211e-05 2.8020645e-05 2.5821569e-05 1.9091419e-05 -597.51902 0 Loop time of 1.30857 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.475605993 -597.519022871 -597.519022871 Force two-norm initial, final = 6.62475 1.1937e-07 Force max component initial, final = 6.41731 4.75404e-08 Final line search alpha, max atom move = 1 4.75404e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95321 | 0.95321 | 0.95321 | 0.0 | 72.84 Neigh | 0.19165 | 0.19165 | 0.19165 | 0.0 | 14.65 Comm | 0.050675 | 0.050675 | 0.050675 | 0.0 | 3.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.07 Other | | 0.112 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335284 -597.1103 -597.1103 1223.3127 -192.41001 155.55209 3706.7961 -597.1103 0 1335300 -597.14546 -597.14546 -0.39321757 406.74338 571.53725 -979.46027 -597.14546 0 1335400 -597.15125 -597.15125 -39.73398 -97.763731 33.140427 -54.578637 -597.15125 0 1335500 -597.15143 -597.15143 -1.0932805 -0.59111123 -1.5742383 -1.114492 -597.15143 0 1335600 -597.15143 -597.15143 0.32948243 0.49529088 0.1844347 0.30872171 -597.15143 0 1335700 -597.15143 -597.15143 0.069981325 -0.064566203 0.39115275 -0.11664257 -597.15143 0 1335800 -597.15143 -597.15143 0.037826224 0.35252906 -0.20408605 -0.034964346 -597.15143 0 1335900 -597.15143 -597.15143 -0.092805586 -0.093658051 -0.11279649 -0.071962219 -597.15143 0 1336000 -597.15143 -597.15143 0.00011547919 -0.00031590257 0.00049076586 0.00017157428 -597.15143 0 1336100 -597.15143 -597.15143 1.0490339e-06 1.0720663e-06 1.0456734e-06 1.0293621e-06 -597.15143 0 1336200 -597.15143 -597.15143 -1.8043641e-08 -2.1895469e-08 -8.096828e-09 -2.4138627e-08 -597.15143 0 1336213 -597.15143 -597.15143 -1.268413e-08 -2.7870711e-08 3.0830989e-08 -4.101267e-08 -597.15143 0 Loop time of 1.46587 on 1 procs for 929 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.11030495 -597.151432064 -597.151432064 Force two-norm initial, final = 6.49387 1.03452e-10 Force max component initial, final = 6.28826 6.95714e-11 Final line search alpha, max atom move = 1 6.95714e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 76.67 Neigh | 0.15209 | 0.15209 | 0.15209 | 0.0 | 10.38 Comm | 0.054804 | 0.054804 | 0.054804 | 0.0 | 3.74 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1338 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336213 -597.29813 -597.29813 -449.33404 -97.873579 107.69275 -1357.8213 -597.29813 0 1336300 -597.30463 -597.30463 -4.2323709 3.7270429 -8.0356912 -8.3884645 -597.30463 0 1336400 -597.30471 -597.30471 -4.6631483 0.15329139 -10.788236 -3.3545001 -597.30471 0 1336500 -597.30471 -597.30471 -1.2396127 -1.3520326 1.343089 -3.7098947 -597.30471 0 1336600 -597.30472 -597.30472 0.073698849 0.12373518 -0.14806263 0.245424 -597.30472 0 1336700 -597.30472 -597.30472 0.03044074 0.024405205 0.057546237 0.0093707775 -597.30472 0 1336800 -597.30472 -597.30472 0.00033768493 -0.00038943273 0.0012123769 0.00019011059 -597.30472 0 1336900 -597.30472 -597.30472 0.00019848699 2.7584916e-05 0.0021932897 -0.0016254136 -597.30472 0 1337000 -597.30472 -597.30472 -1.1133304e-07 -2.0160248e-08 -2.0615002e-07 -1.0768885e-07 -597.30472 0 1337042 -597.30472 -597.30472 5.0164391e-09 1.8184481e-08 6.3308678e-11 -3.1984724e-09 -597.30472 0 Loop time of 1.38196 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.298127189 -597.304715304 -597.304715304 Force two-norm initial, final = 2.38604 3.55077e-11 Force max component initial, final = 2.30456 3.08574e-11 Final line search alpha, max atom move = 1 3.08574e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 75.24 Neigh | 0.15933 | 0.15933 | 0.15933 | 0.0 | 11.53 Comm | 0.053398 | 0.053398 | 0.053398 | 0.0 | 3.86 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.1284 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337042 -596.94057 -596.94057 1112.0044 -241.42866 190.50971 3386.9321 -596.94057 0 1337100 -596.97313 -596.97313 9.7189378 -4.9132516 -4.1897454 38.25981 -596.97313 0 1337200 -596.97443 -596.97443 7.1656362 6.971258 9.4163575 5.1092929 -596.97443 0 1337300 -596.97444 -596.97444 -0.11086921 1.3699855 -3.7011508 1.9985577 -596.97444 0 1337400 -596.97444 -596.97444 -0.07554748 -0.34376892 0.30574754 -0.18862106 -596.97444 0 1337500 -596.97444 -596.97444 0.55706869 0.56722655 0.65869773 0.44528178 -596.97444 0 1337600 -596.97444 -596.97444 0.15592141 0.32101604 0.1282113 0.018536887 -596.97444 0 1337700 -596.97444 -596.97444 0.18237207 0.28269841 0.19718826 0.067229534 -596.97444 0 1337800 -596.97444 -596.97444 0.098605583 0.0053129807 0.23207015 0.058433614 -596.97444 0 1337900 -596.97444 -596.97444 0.0069930951 -0.009468806 -0.027855677 0.058303769 -596.97444 0 1338000 -596.97444 -596.97444 -0.033995682 -0.047633773 -0.014072598 -0.040280676 -596.97444 0 1338027 -596.97444 -596.97444 0.021481594 0.0069012419 0.039579621 0.017963918 -596.97444 0 Loop time of 1.58283 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.940574234 -596.974439057 -596.974439057 Force two-norm initial, final = 5.9396 7.92006e-05 Force max component initial, final = 5.74726 6.71894e-05 Final line search alpha, max atom move = 1 6.71894e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 76.01 Neigh | 0.16838 | 0.16838 | 0.16838 | 0.0 | 10.64 Comm | 0.062213 | 0.062213 | 0.062213 | 0.0 | 3.93 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.07 Other | | 0.1478 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338027 -596.65868 -596.65868 964.24418 -249.11894 178.09654 2963.7549 -596.65868 0 1338100 -596.68473 -596.68473 -75.098885 38.607377 -204.84313 -59.060907 -596.68473 0 1338200 -596.68516 -596.68516 -0.65787939 56.249794 -22.309324 -35.914108 -596.68516 0 1338300 -596.68517 -596.68517 1.4070318 0.87407704 2.6270541 0.71996435 -596.68517 0 1338400 -596.68517 -596.68517 0.702735 2.9161154 -1.6374452 0.8295348 -596.68517 0 1338500 -596.68518 -596.68518 -0.46738455 0.29728803 -0.10223343 -1.5972083 -596.68518 0 1338546 -596.68518 -596.68518 0.0002125007 0.0051627033 -0.0021042654 -0.0024209358 -596.68518 0 Loop time of 0.928263 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.658676576 -596.685175296 -596.685175296 Force two-norm initial, final = 5.20611 2.92661e-05 Force max component initial, final = 5.03147 8.76877e-06 Final line search alpha, max atom move = 1 8.76877e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63216 | 0.63216 | 0.63216 | 0.0 | 68.10 Neigh | 0.17913 | 0.17913 | 0.17913 | 0.0 | 19.30 Comm | 0.038584 | 0.038584 | 0.038584 | 0.0 | 4.16 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.07774 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338546 -596.42292 -596.42292 819.28535 -234.55206 147.75747 2544.6506 -596.42292 0 1338600 -596.44153 -596.44153 -32.251227 -17.46509 -36.303931 -42.984661 -596.44153 0 1338700 -596.44217 -596.44217 -1.6990583 -1.4551637 -1.6524963 -1.989515 -596.44217 0 1338800 -596.44218 -596.44218 7.9421936 6.2629619 10.999449 6.5641703 -596.44218 0 1338900 -596.44218 -596.44218 -1.7839699 1.0241591 -1.1490978 -5.2269711 -596.44218 0 1339000 -596.44218 -596.44218 -0.86352275 -1.0328872 -0.58378478 -0.97389623 -596.44218 0 1339100 -596.44218 -596.44218 0.22858867 0.42157486 0.20454097 0.059650183 -596.44218 0 1339200 -596.44218 -596.44218 -0.27219312 -0.49338822 -0.46823548 0.14504432 -596.44218 0 1339300 -596.44218 -596.44218 0.062822176 0.0013695378 -0.16529364 0.35239063 -596.44218 0 1339356 -596.44218 -596.44218 0.0057394857 -0.014300217 0.028202548 0.0033161256 -596.44218 0 Loop time of 1.37313 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.422921578 -596.442181435 -596.442181435 Force two-norm initial, final = 4.46881 5.50862e-05 Force max component initial, final = 4.32176 4.79138e-05 Final line search alpha, max atom move = 1 4.79138e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 73.39 Neigh | 0.18432 | 0.18432 | 0.18432 | 0.0 | 13.42 Comm | 0.054848 | 0.054848 | 0.054848 | 0.0 | 3.99 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.07 Other | | 0.1251 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339356 -596.23367 -596.23367 651.10192 -199.24459 115.71856 2036.8318 -596.23367 0 1339400 -596.24558 -596.24558 185.03593 458.90897 -123.54123 219.74005 -596.24558 0 1339500 -596.24629 -596.24629 4.6303806 2.9475336 4.3006733 6.642935 -596.24629 0 1339600 -596.24631 -596.24631 -0.25206869 -0.095338529 0.58240748 -1.243275 -596.24631 0 1339700 -596.24631 -596.24631 0.021757203 -0.079215459 -0.58965356 0.73414063 -596.24631 0 1339800 -596.24631 -596.24631 -0.011985142 0.019715206 0.10085444 -0.15652507 -596.24631 0 1339900 -596.24631 -596.24631 -0.00022030238 7.0674564e-05 9.6767824e-05 -0.00082834952 -596.24631 0 1339953 -596.24631 -596.24631 -7.6946974e-05 -8.3031337e-05 -8.8830869e-05 -5.8978716e-05 -596.24631 0 Loop time of 1.01877 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.233672571 -596.246310187 -596.246310187 Force two-norm initial, final = 3.57981 4.05399e-07 Force max component initial, final = 3.46054 1.50962e-07 Final line search alpha, max atom move = 1 1.50962e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72801 | 0.72801 | 0.72801 | 0.0 | 71.46 Neigh | 0.15895 | 0.15895 | 0.15895 | 0.0 | 15.60 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 4.06 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.08974 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339953 -596.09005 -596.09005 492.25976 -155.84309 84.9041 1547.7183 -596.09005 0 1340000 -596.09709 -596.09709 -9.5111773 44.848001 -36.295941 -37.085592 -596.09709 0 1340100 -596.09742 -596.09742 -5.4314964 1.8719454 -6.5652304 -11.601204 -596.09742 0 1340200 -596.09743 -596.09743 0.28927619 -0.90349199 -0.40110693 2.1724275 -596.09743 0 1340300 -596.09743 -596.09743 -0.1012835 0.22399633 -0.095163217 -0.43268362 -596.09743 0 1340398 -596.09743 -596.09743 0.0140964 0.023933784 -0.0077036532 0.026059071 -596.09743 0 Loop time of 0.793599 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.090045456 -596.097430837 -596.097430837 Force two-norm initial, final = 2.72035 6.89706e-05 Force max component initial, final = 2.63032 4.42869e-05 Final line search alpha, max atom move = 1 4.42869e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54057 | 0.54057 | 0.54057 | 0.0 | 68.12 Neigh | 0.15291 | 0.15291 | 0.15291 | 0.0 | 19.27 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 4.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.06654 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340398 -595.99125 -595.99125 328.52008 -131.37845 57.668434 1059.2703 -595.99125 0 1340400 -595.99147 -595.99147 12.189188 95.75083 79.299846 -138.48311 -595.99147 0 1340500 -595.99473 -595.99473 3.5443202 -10.080796 23.06802 -2.3542633 -595.99473 0 1340600 -595.99477 -595.99477 0.7460799 2.9201652 1.2520467 -1.9339723 -595.99477 0 1340700 -595.99477 -595.99477 0.17109788 -0.52710338 -0.094602528 1.1349996 -595.99477 0 1340800 -595.99477 -595.99477 0.080279229 -0.0076837106 0.008226034 0.24029536 -595.99477 0 1340900 -595.99477 -595.99477 -0.0071766191 0.013639407 -0.029176962 -0.005992302 -595.99477 0 1341000 -595.99477 -595.99477 -0.00204187 6.0778468e-05 -0.0023821518 -0.0038042366 -595.99477 0 1341100 -595.99477 -595.99477 -0.00018459608 -0.00026588455 -0.00012492781 -0.00016297589 -595.99477 0 1341200 -595.99477 -595.99477 -2.3061759e-09 3.3814265e-08 -4.5201746e-08 4.4689531e-09 -595.99477 0 1341285 -595.99477 -595.99477 -1.1014029e-08 -1.4647107e-08 -8.2687174e-09 -1.0126263e-08 -595.99477 0 Loop time of 1.43745 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.991249706 -595.994770854 -595.994770854 Force two-norm initial, final = 1.86648 4.16734e-11 Force max component initial, final = 1.80062 2.49026e-11 Final line search alpha, max atom move = 1 2.49026e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 74.74 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 12.11 Comm | 0.056837 | 0.056837 | 0.056837 | 0.0 | 3.95 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.07 Other | | 0.131 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 170 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341285 -595.93635 -595.93635 200.91899 -43.346816 39.215261 606.88852 -595.93635 0 1341300 -595.93728 -595.93728 190.73898 243.00784 165.76804 163.44105 -595.93728 0 1341400 -595.93748 -595.93748 4.6453707 15.028251 8.083919 -9.1760579 -595.93748 0 1341500 -595.93749 -595.93749 -0.48553207 0.19765651 -0.96492302 -0.68932971 -595.93749 0 1341600 -595.93749 -595.93749 -0.55328228 -0.90681169 -0.9965491 0.24351394 -595.93749 0 1341700 -595.93749 -595.93749 -0.0055610557 -0.022667967 0.0029788112 0.0030059884 -595.93749 0 1341776 -595.93749 -595.93749 -0.0047799359 0.019718408 -0.029491842 -0.0045663731 -595.93749 0 Loop time of 0.822352 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.936353444 -595.937486966 -595.937486966 Force two-norm initial, final = 1.0634 6.23486e-05 Force max component initial, final = 1.0318 5.01447e-05 Final line search alpha, max atom move = 1 5.01447e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60176 | 0.60176 | 0.60176 | 0.0 | 73.18 Neigh | 0.11412 | 0.11412 | 0.11412 | 0.0 | 13.88 Comm | 0.032293 | 0.032293 | 0.032293 | 0.0 | 3.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.07354 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341776 -595.92485 -595.92485 35.119023 -16.584506 4.8982677 117.04331 -595.92485 0 1341800 -595.9249 -595.9249 0.85568267 1.8645361 -5.060213 5.7627249 -595.9249 0 1341900 -595.92491 -595.92491 -0.060844745 0.90855091 -1.2405147 0.14942954 -595.92491 0 1342000 -595.92491 -595.92491 0.53702297 0.1145832 0.78150017 0.71498554 -595.92491 0 1342100 -595.92491 -595.92491 -0.11288218 -0.12302897 0.41076567 -0.62638324 -595.92491 0 1342200 -595.92491 -595.92491 -0.20037796 -0.21107922 -0.078161446 -0.31189322 -595.92491 0 1342238 -595.92491 -595.92491 0.018300702 0.017204697 0.033720103 0.0039773069 -595.92491 0 Loop time of 0.692672 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.924854886 -595.92490573 -595.92490573 Force two-norm initial, final = 0.207632 7.47861e-05 Force max component initial, final = 0.199009 5.73353e-05 Final line search alpha, max atom move = 1 5.73353e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54937 | 0.54937 | 0.54937 | 0.0 | 79.31 Neigh | 0.051202 | 0.051202 | 0.051202 | 0.0 | 7.39 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 3.74 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.06563 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342238 -595.95684 -595.95684 -92.736214 45.90977 -11.624246 -312.49416 -595.95684 0 1342300 -595.95716 -595.95716 7.1868436 12.049413 1.278302 8.2328164 -595.95716 0 1342400 -595.95717 -595.95717 1.2748102 1.0888278 3.2321044 -0.49650167 -595.95717 0 1342500 -595.95717 -595.95717 -0.49732407 -0.73965055 -0.44666964 -0.30565203 -595.95717 0 1342600 -595.95717 -595.95717 -0.094908435 -0.15136581 -0.11162949 -0.021730005 -595.95717 0 1342700 -595.95717 -595.95717 -0.0018952864 0.000119353 -0.0016660337 -0.0041391784 -595.95717 0 1342800 -595.95717 -595.95717 -0.0019144112 -0.00051491771 -0.0032362318 -0.0019920842 -595.95717 0 1342900 -595.95717 -595.95717 -1.0322763e-06 1.5501524e-06 -1.008377e-06 -3.6386044e-06 -595.95717 0 1342973 -595.95717 -595.95717 1.1640862e-06 4.4630248e-07 1.9398249e-06 1.1061313e-06 -595.95717 0 Loop time of 1.16179 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.956841162 -595.95716872 -595.95716872 Force two-norm initial, final = 0.552131 3.92721e-09 Force max component initial, final = 0.531345 3.29821e-09 Final line search alpha, max atom move = 1 3.29821e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9118 | 0.9118 | 0.9118 | 0.0 | 78.48 Neigh | 0.091078 | 0.091078 | 0.091078 | 0.0 | 7.84 Comm | 0.044797 | 0.044797 | 0.044797 | 0.0 | 3.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.1131 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342973 -596.03233 -596.03233 -236.89405 86.81319 -41.736725 -755.75863 -596.03233 0 1343000 -596.03411 -596.03411 -6.7128064 12.215691 -22.337516 -10.016594 -596.03411 0 1343100 -596.03423 -596.03423 -12.873455 -26.464303 -21.634518 9.478457 -596.03423 0 1343200 -596.03424 -596.03424 -1.0113105 -0.21687336 -3.8432177 1.0261596 -596.03424 0 1343300 -596.03424 -596.03424 0.014198658 -1.1844685 -0.14496915 1.3720337 -596.03424 0 1343400 -596.03424 -596.03424 -0.2916186 -0.058217335 -0.83656014 0.019921685 -596.03424 0 1343425 -596.03424 -596.03424 0.010262615 0.014688398 0.012769814 0.003329634 -596.03424 0 Loop time of 0.803513 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.032328163 -596.034240872 -596.034240872 Force two-norm initial, final = 1.33003 6.26573e-05 Force max component initial, final = 1.28498 2.49707e-05 Final line search alpha, max atom move = 1 2.49707e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53548 | 0.53548 | 0.53548 | 0.0 | 66.64 Neigh | 0.16896 | 0.16896 | 0.16896 | 0.0 | 21.03 Comm | 0.034026 | 0.034026 | 0.034026 | 0.0 | 4.23 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.06 Other | | 0.06447 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343425 -596.152 -596.152 -372.48707 124.75272 -61.982597 -1180.2313 -596.152 0 1343500 -596.15668 -596.15668 10.95709 -7.4869139 36.908084 3.4500986 -596.15668 0 1343600 -596.15676 -596.15676 1.6742763 -1.692976 7.6081159 -0.89231085 -596.15676 0 1343700 -596.15676 -596.15676 0.38471415 0.23586557 0.33342277 0.58485412 -596.15676 0 1343800 -596.15676 -596.15676 0.21918388 -0.34722362 0.88507761 0.11969765 -596.15676 0 1343900 -596.15676 -596.15676 -0.062500257 -0.055978042 -0.031851476 -0.099671253 -596.15676 0 1344000 -596.15676 -596.15676 -0.01488542 -0.0065686744 -0.0055244927 -0.032563094 -596.15676 0 1344100 -596.15676 -596.15676 -0.0044368375 -0.0046247467 0.02477748 -0.033463245 -596.15676 0 1344200 -596.15676 -596.15676 -0.00043296923 -0.00048790372 -0.00047830904 -0.00033269495 -596.15676 0 1344300 -596.15676 -596.15676 2.4173263e-08 -6.4543338e-07 -1.0433445e-06 1.7612977e-06 -596.15676 0 1344400 -596.15676 -596.15676 -1.4406301e-07 -2.3209736e-07 -1.3942383e-07 -6.0667844e-08 -596.15676 0 1344409 -596.15676 -596.15676 -2.2615845e-08 -3.7257727e-08 -1.7874515e-08 -1.2715295e-08 -596.15676 0 Loop time of 1.54547 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.152001339 -596.156763097 -596.156763097 Force two-norm initial, final = 2.07494 1.05082e-10 Force max component initial, final = 2.00645 6.33268e-11 Final line search alpha, max atom move = 1 6.33268e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 77.17 Neigh | 0.14656 | 0.14656 | 0.14656 | 0.0 | 9.48 Comm | 0.059582 | 0.059582 | 0.059582 | 0.0 | 3.86 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.07 Other | | 0.1453 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344409 -596.31689 -596.31689 -511.06262 148.45502 -89.506363 -1592.1365 -596.31689 0 1344500 -596.32566 -596.32566 3.0933243 -14.683572 -27.085875 51.04942 -596.32566 0 1344600 -596.32574 -596.32574 -1.1315342 -0.20362594 -2.2938458 -0.897131 -596.32574 0 1344700 -596.32574 -596.32574 1.2971077 -0.95684852 3.2782352 1.5699364 -596.32574 0 1344800 -596.32574 -596.32574 -0.11943239 -0.12372298 -0.11321314 -0.12136104 -596.32574 0 1344900 -596.32574 -596.32574 0.0052715374 0.0066484796 0.0039979961 0.0051681364 -596.32574 0 1345000 -596.32574 -596.32574 -0.0015501154 -0.0014799197 -0.0016738109 -0.0014966157 -596.32574 0 1345062 -596.32574 -596.32574 6.0271747e-07 1.2444494e-06 2.3223247e-07 3.3147052e-07 -596.32574 0 Loop time of 1.03957 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.316891496 -596.325741812 -596.325741812 Force two-norm initial, final = 2.79658 1.00783e-08 Force max component initial, final = 2.7062 2.13496e-09 Final line search alpha, max atom move = 1 2.13496e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 73.95 Neigh | 0.13595 | 0.13595 | 0.13595 | 0.0 | 13.08 Comm | 0.041201 | 0.041201 | 0.041201 | 0.0 | 3.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.09282 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345062 -596.52789 -596.52789 -645.76783 180.23241 -121.00188 -1996.534 -596.52789 0 1345100 -596.54107 -596.54107 93.093254 35.917482 150.8662 92.496077 -596.54107 0 1345200 -596.54193 -596.54193 -32.052753 -6.875161 -56.145756 -33.137342 -596.54193 0 1345300 -596.54199 -596.54199 -2.1378534 0.046076439 -3.0128654 -3.4467711 -596.54199 0 1345400 -596.542 -596.542 1.3834325 1.9581747 0.9449182 1.2472047 -596.542 0 1345500 -596.542 -596.542 -0.70120958 -0.78949979 -0.58674377 -0.72738519 -596.542 0 1345600 -596.542 -596.542 -0.11437478 -0.043556177 -0.18305306 -0.1165151 -596.542 0 1345700 -596.542 -596.542 -0.29124298 -0.43436665 -0.3434642 -0.095898088 -596.542 0 1345800 -596.542 -596.542 -0.0069931792 -0.03220344 -0.019155649 0.030379552 -596.542 0 1345827 -596.542 -596.542 0.0028591673 -3.1588941e-05 0.012101759 -0.0034926683 -596.542 0 Loop time of 1.26539 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.527887395 -596.541995441 -596.541995441 Force two-norm initial, final = 3.50613 2.54772e-05 Force max component initial, final = 3.39269 2.05584e-05 Final line search alpha, max atom move = 1 2.05584e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93387 | 0.93387 | 0.93387 | 0.0 | 73.80 Neigh | 0.16479 | 0.16479 | 0.16479 | 0.0 | 13.02 Comm | 0.0507 | 0.0507 | 0.0507 | 0.0 | 4.01 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.115 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345827 -596.78506 -596.78506 -770.85205 191.41302 -137.98979 -2365.9794 -596.78506 0 1345900 -596.80474 -596.80474 -26.482509 -21.197869 -39.202535 -19.047124 -596.80474 0 1346000 -596.80531 -596.80531 -0.96507207 2.248319 -7.6165859 2.4730507 -596.80531 0 1346100 -596.80532 -596.80532 -2.6561005 -1.8586423 -1.4354483 -4.674211 -596.80532 0 1346200 -596.80532 -596.80532 -0.076894039 -0.091731774 0.0069996299 -0.14594997 -596.80532 0 1346300 -596.80532 -596.80532 0.034497832 0.11058196 0.014851771 -0.021940239 -596.80532 0 1346400 -596.80532 -596.80532 0.070862166 0.030291653 0.036224169 0.14607068 -596.80532 0 1346500 -596.80532 -596.80532 0.027827891 0.064880594 0.040231229 -0.021628151 -596.80532 0 1346571 -596.80532 -596.80532 -0.037020006 -0.067453112 0.012558399 -0.056165304 -596.80532 0 Loop time of 1.2501 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.785056424 -596.805318454 -596.805318454 Force two-norm initial, final = 4.15152 0.000152802 Force max component initial, final = 4.01917 0.000114534 Final line search alpha, max atom move = 1 0.000114534 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89839 | 0.89839 | 0.89839 | 0.0 | 71.87 Neigh | 0.19055 | 0.19055 | 0.19055 | 0.0 | 15.24 Comm | 0.049901 | 0.049901 | 0.049901 | 0.0 | 3.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.1103 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346571 -597.08636 -597.08636 -871.77091 204.64117 -155.96298 -2663.9909 -597.08636 0 1346600 -597.1104 -597.1104 -28.364587 -32.543449 -10.551103 -41.999207 -597.1104 0 1346700 -597.11279 -597.11279 3.7457797 11.764401 -4.8575825 4.3305201 -597.11279 0 1346800 -597.11281 -597.11281 0.74504856 -17.129359 10.23087 9.1336349 -597.11281 0 1346900 -597.11282 -597.11282 -0.76734011 -2.8548955 -0.17814897 0.73102411 -597.11282 0 1347000 -597.11282 -597.11282 -0.4973331 -0.11245348 -0.44980933 -0.92973649 -597.11282 0 1347100 -597.11282 -597.11282 -0.03320499 -0.044896649 0.04520877 -0.099927091 -597.11282 0 1347200 -597.11282 -597.11282 -0.070959979 -0.17541151 -0.080665556 0.043197132 -597.11282 0 1347300 -597.11282 -597.11282 -0.031593441 -0.018130921 -0.039122122 -0.037527281 -597.11282 0 1347355 -597.11282 -597.11282 -0.0047017707 -0.0046462643 -0.0038731762 -0.0055858716 -597.11282 0 Loop time of 1.35296 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.086359732 -597.112816963 -597.112816963 Force two-norm initial, final = 4.67543 1.84564e-05 Force max component initial, final = 4.52366 9.48545e-06 Final line search alpha, max atom move = 1 9.48545e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99565 | 0.99565 | 0.99565 | 0.0 | 73.59 Neigh | 0.17891 | 0.17891 | 0.17891 | 0.0 | 13.22 Comm | 0.052885 | 0.052885 | 0.052885 | 0.0 | 3.91 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.1244 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347355 -597.42492 -597.42492 -965.03562 189.06739 -160.3807 -2923.7935 -597.42492 0 1347400 -597.45521 -597.45521 -79.559541 131.93671 -32.070771 -338.54456 -597.45521 0 1347500 -597.45697 -597.45697 -3.1318341 -4.5193188 -1.1999639 -3.6762197 -597.45697 0 1347600 -597.457 -597.457 1.3737188 0.24613271 0.31111642 3.5639072 -597.457 0 1347700 -597.45701 -597.45701 1.2494218 -2.2841238 2.7270968 3.3052925 -597.45701 0 1347800 -597.45701 -597.45701 0.068181919 -0.83324947 0.39480032 0.6429949 -597.45701 0 1347900 -597.45701 -597.45701 -0.045841363 0.024666512 -0.0051102588 -0.15708034 -597.45701 0 1348000 -597.45701 -597.45701 0.0053979348 0.046081775 0.012286508 -0.042174478 -597.45701 0 1348100 -597.45701 -597.45701 0.23471094 0.20134537 0.12646804 0.3763194 -597.45701 0 1348200 -597.45701 -597.45701 0.00023665828 0.00047601534 -0.00075885353 0.00099281305 -597.45701 0 1348300 -597.45701 -597.45701 0.00034618309 4.2140112e-05 0.00054985174 0.00044655741 -597.45701 0 1348344 -597.45701 -597.45701 0.00019661104 0.00028074323 -4.1293985e-05 0.00035038387 -597.45701 0 Loop time of 1.60351 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.424916025 -597.457008651 -597.457008651 Force two-norm initial, final = 5.12465 1.50943e-06 Force max component initial, final = 4.96268 5.94745e-07 Final line search alpha, max atom move = 1 5.94745e-07 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 75.30 Neigh | 0.18669 | 0.18669 | 0.18669 | 0.0 | 11.64 Comm | 0.061328 | 0.061328 | 0.061328 | 0.0 | 3.82 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.07 Other | | 0.1468 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348344 -597.78669 -597.78669 -980.78317 173.80365 -151.18379 -2964.9694 -597.78669 0 1348400 -597.81992 -597.81992 -17.951543 -8.1689607 -58.269157 12.583489 -597.81992 0 1348500 -597.8212 -597.8212 -3.9130433 -2.5429893 -12.715013 3.5188719 -597.8212 0 1348600 -597.82124 -597.82124 0.72895175 0.96375653 0.50256192 0.72053679 -597.82124 0 1348700 -597.82125 -597.82125 -1.9026733 -0.65821011 -3.0665276 -1.9832821 -597.82125 0 1348800 -597.82125 -597.82125 -0.17215552 0.8354112 -3.4057584 2.0538807 -597.82125 0 1348900 -597.82125 -597.82125 0.21531159 0.0079699637 0.37696894 0.26099587 -597.82125 0 1349000 -597.82125 -597.82125 0.082580034 -0.01597454 0.14727227 0.11644237 -597.82125 0 1349100 -597.82125 -597.82125 -0.1706407 -0.1995087 -0.20275737 -0.10965601 -597.82125 0 1349200 -597.82125 -597.82125 0.051536655 -0.02259503 -0.012130366 0.18933536 -597.82125 0 1349300 -597.82125 -597.82125 0.0053430816 -0.022788566 0.0069612491 0.031856562 -597.82125 0 1349400 -597.82125 -597.82125 -0.00023371537 -0.00024820955 -0.00022408036 -0.00022885622 -597.82125 0 1349497 -597.82125 -597.82125 7.4898768e-08 -5.7110876e-08 3.0920358e-07 -2.7396405e-08 -597.82125 0 Loop time of 1.92815 on 1 procs for 1153 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.786687391 -597.821246442 -597.821246442 Force two-norm initial, final = 5.20021 1.81416e-09 Force max component initial, final = 5.03022 5.24367e-10 Final line search alpha, max atom move = 1 5.24367e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 74.19 Neigh | 0.24358 | 0.24358 | 0.24358 | 0.0 | 12.63 Comm | 0.076045 | 0.076045 | 0.076045 | 0.0 | 3.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.07 Other | | 0.1765 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349497 -598.14451 -598.14451 -949.64293 116.00056 -118.95293 -2845.9764 -598.14451 0 1349500 -598.14774 -598.14774 342.16263 -1210.2823 -488.71957 2725.4898 -598.14774 0 1349600 -598.17615 -598.17615 -109.48722 -153.07473 -94.824424 -80.562499 -598.17615 0 1349700 -598.17656 -598.17656 -1.0041019 -1.0362885 -1.3414821 -0.63453512 -598.17656 0 1349800 -598.17657 -598.17657 -0.14929398 0.039997943 -1.0214887 0.53360878 -598.17657 0 1349900 -598.17657 -598.17657 0.00015950915 0.016667864 -0.0080562423 -0.0081330938 -598.17657 0 1350000 -598.17657 -598.17657 0.045807509 0.005571718 0.088993522 0.042857287 -598.17657 0 1350100 -598.17657 -598.17657 0.010495167 -0.026576616 -0.028618842 0.08668096 -598.17657 0 1350200 -598.17657 -598.17657 0.016722699 0.0021145871 -0.0099435383 0.057997047 -598.17657 0 1350300 -598.17657 -598.17657 -0.00036013155 -0.00028593438 -0.00016595253 -0.00062850774 -598.17657 0 1350400 -598.17657 -598.17657 -2.1265417e-05 -3.7857313e-05 -2.8582427e-05 2.6434894e-06 -598.17657 0 1350500 -598.17657 -598.17657 -1.1617575e-05 -2.5540054e-05 -1.59032e-05 6.5905289e-06 -598.17657 0 1350520 -598.17657 -598.17657 -7.6611177e-08 -7.0482826e-07 -2.2654923e-07 7.0154395e-07 -598.17657 0 Loop time of 1.65236 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.14450956 -598.176571244 -598.176571244 Force two-norm initial, final = 4.9862 2.61167e-09 Force max component initial, final = 4.82607 1.19454e-09 Final line search alpha, max atom move = 1 1.19454e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 75.48 Neigh | 0.18695 | 0.18695 | 0.18695 | 0.0 | 11.31 Comm | 0.064364 | 0.064364 | 0.064364 | 0.0 | 3.90 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.07 Other | | 0.1525 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350520 -598.45545 -598.45545 -837.7288 19.410171 -89.295591 -2443.301 -598.45545 0 1350600 -598.47804 -598.47804 -23.817466 -19.907311 -25.500985 -26.044101 -598.47804 0 1350700 -598.47856 -598.47856 0.69488643 0.78586227 -0.18930517 1.4881022 -598.47856 0 1350800 -598.47856 -598.47856 -3.257851 2.0350588 -5.3026522 -6.5059598 -598.47856 0 1350900 -598.47857 -598.47857 0.26118859 0.37122264 0.29264974 0.11969337 -598.47857 0 1351000 -598.47857 -598.47857 -0.12411164 0.20155686 -0.14000664 -0.43388515 -598.47857 0 1351100 -598.47857 -598.47857 0.054629512 -0.03890783 0.14975638 0.05303999 -598.47857 0 1351187 -598.47857 -598.47857 0.048282865 0.047091801 0.023655074 0.074101721 -598.47857 0 Loop time of 1.1527 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.45545124 -598.478565608 -598.478565608 Force two-norm initial, final = 4.27419 0.000157617 Force max component initial, final = 4.14144 0.000125613 Final line search alpha, max atom move = 1 0.000125613 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81921 | 0.81921 | 0.81921 | 0.0 | 71.07 Neigh | 0.18455 | 0.18455 | 0.18455 | 0.0 | 16.01 Comm | 0.046998 | 0.046998 | 0.046998 | 0.0 | 4.08 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.06 Other | | 0.1011 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351187 -598.66451 -598.66451 -540.34899 -54.319912 8.1553573 -1574.8824 -598.66451 0 1351200 -598.67235 -598.67235 56.883321 6.1255769 -18.018495 182.54288 -598.67235 0 1351300 -598.67408 -598.67408 -47.01836 -76.621508 -37.565482 -26.86809 -598.67408 0 1351400 -598.67413 -598.67413 -1.4698378 -1.5261149 -2.3713177 -0.51208084 -598.67413 0 1351500 -598.67413 -598.67413 -0.0084546349 0.083682025 -0.19475718 0.085711254 -598.67413 0 1351600 -598.67413 -598.67413 -0.096546215 -0.10948202 -0.11341619 -0.066740435 -598.67413 0 1351700 -598.67413 -598.67413 0.096199489 -0.03189047 0.28116513 0.039323806 -598.67413 0 1351800 -598.67413 -598.67413 0.020698613 -0.0094789197 0.079956412 -0.0083816535 -598.67413 0 1351807 -598.67413 -598.67413 -0.0061721932 -0.037232727 -0.0031362292 0.021852376 -598.67413 0 Loop time of 1.11811 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.664507309 -598.674130649 -598.674130649 Force two-norm initial, final = 2.75781 7.80577e-05 Force max component initial, final = 2.66849 6.30692e-05 Final line search alpha, max atom move = 1 6.30692e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76197 | 0.76197 | 0.76197 | 0.0 | 68.15 Neigh | 0.21501 | 0.21501 | 0.21501 | 0.0 | 19.23 Comm | 0.04643 | 0.04643 | 0.04643 | 0.0 | 4.15 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.09387 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 214 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351807 -598.72158 -598.72158 -143.00928 -161.75047 125.2231 -392.50046 -598.72158 0 1351900 -598.72215 -598.72215 -8.9575407 -8.9185738 -20.610697 2.6566486 -598.72215 0 1352000 -598.72216 -598.72216 0.72055663 0.97886146 0.78898214 0.39382629 -598.72216 0 1352100 -598.72216 -598.72216 -0.078715794 -0.069377439 -0.12431998 -0.042449965 -598.72216 0 1352200 -598.72216 -598.72216 0.0016687966 0.0013218775 0.0021152613 0.0015692511 -598.72216 0 1352300 -598.72216 -598.72216 6.259469e-05 9.3988246e-05 3.9669426e-05 5.4126397e-05 -598.72216 0 1352400 -598.72216 -598.72216 -1.6857138e-08 -1.2610123e-08 -2.9654603e-08 -8.3066887e-09 -598.72216 0 1352491 -598.72216 -598.72216 -5.7145711e-09 1.0048646e-08 -2.4344846e-08 -2.8475127e-09 -598.72216 0 Loop time of 1.13932 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.72157713 -598.722159037 -598.722159037 Force two-norm initial, final = 0.769581 8.36882e-11 Force max component initial, final = 0.664907 4.12372e-11 Final line search alpha, max atom move = 1 4.12372e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87621 | 0.87621 | 0.87621 | 0.0 | 76.91 Neigh | 0.10742 | 0.10742 | 0.10742 | 0.0 | 9.43 Comm | 0.044223 | 0.044223 | 0.044223 | 0.0 | 3.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.07 Other | | 0.1105 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352491 -598.61444 -598.61444 288.19875 -280.18927 249.29286 895.49265 -598.61444 0 1352500 -598.61656 -598.61656 -177.63109 153.22781 33.134162 -719.25524 -598.61656 0 1352600 -598.6174 -598.6174 -14.319807 5.9803701 -39.894827 -9.0449629 -598.6174 0 1352700 -598.6174 -598.6174 -3.285046 0.87375094 -7.1635357 -3.5653533 -598.6174 0 1352800 -598.6174 -598.6174 -1.6794348 -1.916573 -0.23276415 -2.8889671 -598.6174 0 1352900 -598.6174 -598.6174 -0.12302358 -0.24299922 -0.68818649 0.56211497 -598.6174 0 1352990 -598.6174 -598.6174 -0.031052126 0.012234281 -0.020700853 -0.084689805 -598.6174 0 Loop time of 0.813599 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.614441528 -598.617402751 -598.617402751 Force two-norm initial, final = 1.69271 0.00015849 Force max component initial, final = 1.51691 0.000143453 Final line search alpha, max atom move = 1 0.000143453 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59858 | 0.59858 | 0.59858 | 0.0 | 73.57 Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 13.46 Comm | 0.032259 | 0.032259 | 0.032259 | 0.0 | 3.97 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.07257 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352990 -598.38027 -598.38027 682.75501 -320.94209 354.09636 2015.1108 -598.38027 0 1353000 -598.39088 -598.39088 -1146.5272 -1092.0386 -1098.2739 -1249.2692 -598.39088 0 1353100 -598.39395 -598.39395 6.1514568 1.9894911 4.7243446 11.740535 -598.39395 0 1353200 -598.39406 -598.39406 -1.3303446 2.4051544 -0.46411692 -5.9320714 -598.39406 0 1353300 -598.39406 -598.39406 2.5348372 2.7404607 3.0766829 1.7873679 -598.39406 0 1353400 -598.39406 -598.39406 0.0083434672 0.16901519 -0.041483497 -0.10250129 -598.39406 0 1353458 -598.39406 -598.39406 0.0078248371 -0.01056205 0.022681008 0.011355553 -598.39406 0 Loop time of 0.834718 on 1 procs for 468 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.380272796 -598.394058971 -598.394058971 Force two-norm initial, final = 3.61855 6.04221e-05 Force max component initial, final = 3.41385 3.8431e-05 Final line search alpha, max atom move = 1 3.8431e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57993 | 0.57993 | 0.57993 | 0.0 | 69.48 Neigh | 0.14925 | 0.14925 | 0.14925 | 0.0 | 17.88 Comm | 0.033577 | 0.033577 | 0.033577 | 0.0 | 4.02 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.07133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353458 -598.07954 -598.07954 923.05372 -350.63447 390.9966 2728.799 -598.07954 0 1353500 -598.10177 -598.10177 138.69166 298.24973 346.83473 -229.00947 -598.10177 0 1353600 -598.10341 -598.10341 29.682009 82.660167 -13.38381 19.76967 -598.10341 0 1353700 -598.10346 -598.10346 19.781169 22.749315 6.3620295 30.232161 -598.10346 0 1353800 -598.10347 -598.10347 -0.77665642 -3.7110457 -1.5307983 2.9118746 -598.10347 0 1353900 -598.10347 -598.10347 0.069370449 -0.11523813 0.12384164 0.19950783 -598.10347 0 1354000 -598.10347 -598.10347 0.020098023 0.1343902 -0.010968778 -0.06312735 -598.10347 0 1354056 -598.10347 -598.10347 0.0041871101 0.0077688509 0.0077816513 -0.0029891717 -598.10347 0 Loop time of 1.08334 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.079541877 -598.103466601 -598.103466601 Force two-norm initial, final = 4.85452 3.6624e-05 Force max component initial, final = 4.62412 1.319e-05 Final line search alpha, max atom move = 1 1.319e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73651 | 0.73651 | 0.73651 | 0.0 | 67.99 Neigh | 0.21187 | 0.21187 | 0.21187 | 0.0 | 19.56 Comm | 0.043857 | 0.043857 | 0.043857 | 0.0 | 4.05 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.07 Other | | 0.09026 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 205 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354056 -597.7647 -597.7647 981.85526 -390.36631 386.77846 2949.1536 -597.7647 0 1354100 -597.79096 -597.79096 -143.80639 -198.70785 -133.90116 -98.810151 -597.79096 0 1354200 -597.79236 -597.79236 -2.4608565 7.1468359 4.6016658 -19.131071 -597.79236 0 1354300 -597.79237 -597.79237 -0.24678311 -3.5443543 19.125159 -16.321154 -597.79237 0 1354400 -597.79237 -597.79237 0.53108828 1.0073365 0.038366172 0.54756221 -597.79237 0 1354500 -597.79237 -597.79237 0.027327112 0.071054197 0.012103177 -0.0011760388 -597.79237 0 1354536 -597.79237 -597.79237 0.090929716 0.045425154 0.1571448 0.070219195 -597.79237 0 Loop time of 0.849459 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.76470462 -597.792370782 -597.792370782 Force two-norm initial, final = 5.24333 0.000331845 Force max component initial, final = 4.99928 0.000266466 Final line search alpha, max atom move = 1 0.000266466 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5755 | 0.5755 | 0.5755 | 0.0 | 67.75 Neigh | 0.16832 | 0.16832 | 0.16832 | 0.0 | 19.81 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 4.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.0696 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354536 -597.46711 -597.46711 987.65893 -332.82587 356.87024 2938.9324 -597.46711 0 1354600 -597.49273 -597.49273 -36.854407 53.698566 -140.43695 -23.824843 -597.49273 0 1354700 -597.49348 -597.49348 7.4376807 -3.206079 37.838408 -12.319287 -597.49348 0 1354800 -597.49349 -597.49349 1.538466 2.3289271 -1.5144321 3.8009031 -597.49349 0 1354900 -597.49349 -597.49349 0.10404962 0.26847241 0.043484426 0.00019201669 -597.49349 0 1355000 -597.49349 -597.49349 0.19090501 -0.14120176 0.29093509 0.42298168 -597.49349 0 1355100 -597.49349 -597.49349 0.42933355 0.41071476 0.28695846 0.59032743 -597.49349 0 1355200 -597.49349 -597.49349 0.03154519 0.14095375 -0.053374428 0.0070562509 -597.49349 0 1355238 -597.49349 -597.49349 0.017099757 0.0045471504 0.0038018141 0.042950307 -597.49349 0 Loop time of 1.2702 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.467114515 -597.493488602 -597.493488602 Force two-norm initial, final = 5.20153 0.000140411 Force max component initial, final = 4.98385 7.2832e-05 Final line search alpha, max atom move = 1 7.2832e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8922 | 0.8922 | 0.8922 | 0.0 | 70.24 Neigh | 0.21277 | 0.21277 | 0.21277 | 0.0 | 16.75 Comm | 0.051894 | 0.051894 | 0.051894 | 0.0 | 4.09 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1124 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355238 -597.20478 -597.20478 869.20585 -320.4674 307.61098 2620.474 -597.20478 0 1355300 -597.22541 -597.22541 52.161626 169.59052 -20.212008 7.106366 -597.22541 0 1355400 -597.22606 -597.22606 12.6165 29.439906 -9.9253773 18.334971 -597.22606 0 1355500 -597.22608 -597.22608 -2.4821192 -2.9769141 0.38488541 -4.8543289 -597.22608 0 1355600 -597.22608 -597.22608 -0.0010142368 0.5764163 -0.29378482 -0.28567419 -597.22608 0 1355700 -597.22608 -597.22608 0.37693247 0.55749726 0.2887308 0.28456936 -597.22608 0 1355800 -597.22608 -597.22608 0.17503097 0.19785621 0.15149633 0.17574039 -597.22608 0 1355900 -597.22608 -597.22608 0.10735572 0.078091878 0.17452568 0.069449618 -597.22608 0 1356000 -597.22608 -597.22608 -0.012197213 -0.048695742 0.031761676 -0.019657574 -597.22608 0 1356041 -597.22608 -597.22608 -0.017393382 -0.012978779 -0.02434804 -0.014853326 -597.22608 0 Loop time of 1.3144 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.204781918 -597.226080854 -597.226080854 Force two-norm initial, final = 4.64278 6.72834e-05 Force max component initial, final = 4.44555 4.13185e-05 Final line search alpha, max atom move = 1 4.13185e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97322 | 0.97322 | 0.97322 | 0.0 | 74.04 Neigh | 0.16913 | 0.16913 | 0.16913 | 0.0 | 12.87 Comm | 0.052012 | 0.052012 | 0.052012 | 0.0 | 3.96 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.119 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356041 -596.98458 -596.98458 737.91671 -269.59121 251.12534 2232.216 -596.98458 0 1356100 -596.99934 -596.99934 -197.90859 -267.62576 -97.971254 -228.12875 -596.99934 0 1356200 -597.00002 -597.00002 -16.710536 -38.743607 23.329076 -34.717075 -597.00002 0 1356300 -597.00004 -597.00004 -0.84285638 -2.1292546 1.6015199 -2.0008345 -597.00004 0 1356400 -597.00005 -597.00005 0.38090839 0.61167357 -0.087132798 0.6181844 -597.00005 0 1356500 -597.00005 -597.00005 -0.018257596 -0.08984273 -0.11143795 0.1465079 -597.00005 0 1356600 -597.00005 -597.00005 -0.015367689 0.01822648 -0.069018573 0.0046890254 -597.00005 0 1356646 -597.00005 -597.00005 0.010232903 -0.021701222 0.05632635 -0.0039264193 -597.00005 0 Loop time of 1.06321 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.984578286 -597.000045938 -597.000045938 Force two-norm initial, final = 3.95114 0.000108365 Force max component initial, final = 3.78823 9.56165e-05 Final line search alpha, max atom move = 1 9.56165e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75906 | 0.75906 | 0.75906 | 0.0 | 71.39 Neigh | 0.16585 | 0.16585 | 0.16585 | 0.0 | 15.60 Comm | 0.043039 | 0.043039 | 0.043039 | 0.0 | 4.05 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.09441 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356646 -596.81001 -596.81001 587.03556 -216.58961 197.23006 1780.4662 -596.81001 0 1356700 -596.81945 -596.81945 48.395301 94.340563 10.044113 40.801226 -596.81945 0 1356800 -596.81987 -596.81987 -6.6343456 -21.665453 -6.2768296 8.0392463 -596.81987 0 1356900 -596.81994 -596.81994 -4.1870675 -0.25704506 -3.3340349 -8.9701227 -596.81994 0 1357000 -596.81994 -596.81994 0.17817363 0.071183086 0.22468777 0.23865002 -596.81994 0 1357100 -596.81994 -596.81994 0.0011343837 0.0021503897 0.0048663604 -0.0036135989 -596.81994 0 1357200 -596.81994 -596.81994 0.0030158217 -0.0003908463 0.0061199294 0.003318382 -596.81994 0 1357300 -596.81994 -596.81994 0.00022114258 0.00034065189 2.9753616e-06 0.00031980049 -596.81994 0 1357400 -596.81994 -596.81994 -1.4319135e-07 -2.5510392e-07 -4.4992453e-07 2.7545441e-07 -596.81994 0 1357500 -596.81994 -596.81994 2.7667686e-08 4.8450548e-08 1.7746828e-08 1.6805683e-08 -596.81994 0 1357535 -596.81994 -596.81994 -1.1790201e-08 -3.3116117e-08 8.4172923e-09 -1.0671778e-08 -596.81994 0 Loop time of 1.45424 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.810007005 -596.819938345 -596.819938345 Force two-norm initial, final = 3.15102 1.07102e-10 Force max component initial, final = 3.02253 5.62344e-11 Final line search alpha, max atom move = 1 5.62344e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0656 | 1.0656 | 1.0656 | 0.0 | 73.27 Neigh | 0.19954 | 0.19954 | 0.19954 | 0.0 | 13.72 Comm | 0.058363 | 0.058363 | 0.058363 | 0.0 | 4.01 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.07 Other | | 0.1295 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357535 -596.6817 -596.6817 428.00972 -165.56918 141.40168 1308.1967 -596.6817 0 1357600 -596.68702 -596.68702 3.8908851 19.151179 10.030771 -17.509296 -596.68702 0 1357700 -596.68714 -596.68714 -0.67275628 -0.48621137 -0.82314738 -0.70891009 -596.68714 0 1357800 -596.68714 -596.68714 1.3994524 6.9771099 3.3964102 -6.1751627 -596.68714 0 1357900 -596.68714 -596.68714 0.373218 0.28101493 0.30631362 0.53232544 -596.68714 0 1358000 -596.68714 -596.68714 0.073414004 -0.060084127 0.042540106 0.23778603 -596.68714 0 1358100 -596.68714 -596.68714 0.005919621 0.029210448 0.019284008 -0.030735594 -596.68714 0 1358200 -596.68714 -596.68714 0.032043218 0.038981986 0.045648404 0.011499264 -596.68714 0 1358300 -596.68714 -596.68714 0.0007918937 -5.0403043e-05 0.0013322641 0.00109382 -596.68714 0 1358400 -596.68714 -596.68714 0.00061679494 0.00060722059 0.00052312841 0.00072003582 -596.68714 0 1358500 -596.68714 -596.68714 3.9174853e-05 6.4403094e-05 5.2940828e-05 1.8063666e-07 -596.68714 0 1358600 -596.68714 -596.68714 -1.3343925e-06 -4.5523794e-06 1.352771e-06 -8.0356905e-07 -596.68714 0 1358667 -596.68714 -596.68714 -1.0208036e-07 -1.9578507e-08 4.0994175e-08 -3.2765675e-07 -596.68714 0 Loop time of 1.80098 on 1 procs for 1132 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.681703228 -596.687143659 -596.687143659 Force two-norm initial, final = 2.31562 5.62944e-10 Force max component initial, final = 2.22137 5.56371e-10 Final line search alpha, max atom move = 1 5.56371e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 78.30 Neigh | 0.14647 | 0.14647 | 0.14647 | 0.0 | 8.13 Comm | 0.068872 | 0.068872 | 0.068872 | 0.0 | 3.82 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.07 Other | | 0.1739 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358667 -596.60035 -596.60035 273.97695 -123.63448 90.107652 855.45766 -596.60035 0 1358700 -596.60241 -596.60241 -60.885669 -88.417544 -35.341882 -58.897582 -596.60241 0 1358800 -596.60259 -596.60259 -2.3518878 -2.257011 -0.85210809 -3.9465442 -596.60259 0 1358900 -596.6026 -596.6026 0.49990566 -1.7752549 3.981384 -0.70641214 -596.6026 0 1359000 -596.6026 -596.6026 -0.39007949 -0.97209208 -0.010267931 -0.18787845 -596.6026 0 1359100 -596.6026 -596.6026 0.075621352 0.047031401 -0.0061830514 0.18601571 -596.6026 0 1359200 -596.6026 -596.6026 -0.066245299 -0.062482756 -0.10079353 -0.035459612 -596.6026 0 1359300 -596.6026 -596.6026 -0.025776876 -0.0057253253 0.041793417 -0.11339872 -596.6026 0 1359400 -596.6026 -596.6026 0.0045458912 0.0049194204 0.0043545728 0.0043636804 -596.6026 0 1359500 -596.6026 -596.6026 2.2943128e-06 -2.699009e-07 5.1305311e-06 2.0223083e-06 -596.6026 0 1359596 -596.6026 -596.6026 -2.181583e-08 -2.7272393e-08 -2.5103281e-08 -1.3071817e-08 -596.6026 0 Loop time of 1.45339 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.600345158 -596.60259547 -596.60259547 Force two-norm initial, final = 1.51492 8.59818e-11 Force max component initial, final = 1.45288 4.63252e-11 Final line search alpha, max atom move = 1 4.63252e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 78.21 Neigh | 0.12181 | 0.12181 | 0.12181 | 0.0 | 8.38 Comm | 0.055204 | 0.055204 | 0.055204 | 0.0 | 3.80 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.07 Other | | 0.1385 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359596 -596.56538 -596.56538 120.12189 -34.886063 32.042457 363.20927 -596.56538 0 1359600 -596.56545 -596.56545 -215.66576 -369.41507 -362.86188 85.279663 -596.56545 0 1359700 -596.5658 -596.5658 -2.0100274 -0.08665099 -0.80280724 -5.1406241 -596.5658 0 1359800 -596.56581 -596.56581 -0.97057318 -1.4031791 -1.1681293 -0.34041112 -596.56581 0 1359900 -596.56581 -596.56581 -0.2068476 -0.40614199 0.044370611 -0.25877141 -596.56581 0 1360000 -596.56581 -596.56581 0.054856637 0.037255336 0.12201978 0.005294792 -596.56581 0 1360100 -596.56581 -596.56581 0.033269102 0.015271334 0.072848965 0.011687007 -596.56581 0 1360200 -596.56581 -596.56581 -8.8053675e-06 -0.00011217047 -2.5875126e-05 0.00011162949 -596.56581 0 1360300 -596.56581 -596.56581 1.6127831e-06 -0.00014520462 -2.9532634e-05 0.0001795756 -596.56581 0 1360400 -596.56581 -596.56581 -5.1587611e-08 -6.6021658e-08 -4.3399434e-08 -4.5341741e-08 -596.56581 0 1360417 -596.56581 -596.56581 8.2152759e-10 4.5113954e-11 -6.1936096e-09 8.6130784e-09 -596.56581 0 Loop time of 1.22747 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.565375712 -596.565806898 -596.565806898 Force two-norm initial, final = 0.639481 3.66469e-11 Force max component initial, final = 0.61694 1.463e-11 Final line search alpha, max atom move = 1 1.463e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96539 | 0.96539 | 0.96539 | 0.0 | 78.65 Neigh | 0.099207 | 0.099207 | 0.099207 | 0.0 | 8.08 Comm | 0.046297 | 0.046297 | 0.046297 | 0.0 | 3.77 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.07 Other | | 0.1155 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360417 -596.57656 -596.57656 -49.994848 7.5164175 -32.713707 -124.78725 -596.57656 0 1360500 -596.5766 -596.5766 -0.54548828 -0.6311332 -0.30665079 -0.69868085 -596.5766 0 1360600 -596.5766 -596.5766 0.075542875 -0.053419077 0.043935615 0.23611209 -596.5766 0 1360700 -596.5766 -596.5766 0.0014690849 0.0069313157 0.0001428737 -0.0026669346 -596.5766 0 1360800 -596.5766 -596.5766 0.0046538512 0.004474261 0.0048782184 0.0046090741 -596.5766 0 1360900 -596.5766 -596.5766 1.8479529e-07 6.6878768e-06 6.0370341e-06 -1.2170525e-05 -596.5766 0 1361000 -596.5766 -596.5766 6.5629278e-08 9.1266785e-08 9.8815985e-08 6.805065e-09 -596.5766 0 1361013 -596.5766 -596.5766 -7.3156924e-08 -9.4409583e-08 -6.6135254e-08 -5.8925935e-08 -596.5766 0 Loop time of 0.884665 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.57655883 -596.576598823 -596.576598823 Force two-norm initial, final = 0.22353 2.41342e-10 Force max component initial, final = 0.211973 1.60368e-10 Final line search alpha, max atom move = 1 1.60368e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7221 | 0.7221 | 0.7221 | 0.0 | 81.62 Neigh | 0.04112 | 0.04112 | 0.04112 | 0.0 | 4.65 Comm | 0.032727 | 0.032727 | 0.032727 | 0.0 | 3.70 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.07 Other | | 0.08793 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361013 -596.63418 -596.63418 -176.47255 81.232107 -60.830412 -549.81935 -596.63418 0 1361100 -596.63518 -596.63518 -5.0640329 -2.8158222 -11.007147 -1.3691297 -596.63518 0 1361200 -596.63519 -596.63519 -3.275302 -3.6517289 -1.5003751 -4.673802 -596.63519 0 1361300 -596.63519 -596.63519 0.081188738 0.069407905 -0.27620042 0.45035873 -596.63519 0 1361400 -596.63519 -596.63519 -0.10684687 0.38386662 -0.45920236 -0.24520486 -596.63519 0 1361500 -596.63519 -596.63519 -0.23435423 -0.67561451 0.07507582 -0.10252401 -596.63519 0 1361600 -596.63519 -596.63519 0.37373321 0.37691286 0.2525891 0.49169766 -596.63519 0 1361700 -596.63519 -596.63519 -0.083915182 -0.13739406 0.011383887 -0.12573537 -596.63519 0 1361800 -596.63519 -596.63519 -0.00079847476 0.0013253705 -0.0014208105 -0.0022999843 -596.63519 0 Loop time of 1.20614 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.634175875 -596.635191067 -596.635191067 Force two-norm initial, final = 0.975687 1.21006e-05 Force max component initial, final = 0.933945 3.90686e-06 Final line search alpha, max atom move = 1 3.90686e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93087 | 0.93087 | 0.93087 | 0.0 | 77.18 Neigh | 0.11467 | 0.11467 | 0.11467 | 0.0 | 9.51 Comm | 0.047511 | 0.047511 | 0.047511 | 0.0 | 3.94 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.07 Other | | 0.1121 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361800 -596.73821 -596.73821 -329.74815 129.23396 -107.57199 -1010.9064 -596.73821 0 1361900 -596.74155 -596.74155 -2.2184835 -1.2726799 -3.1743309 -2.2084398 -596.74155 0 1362000 -596.74158 -596.74158 2.6711204 14.346484 -7.5579822 1.2248598 -596.74158 0 1362100 -596.74158 -596.74158 1.778133 2.0439206 0.020840462 3.269638 -596.74158 0 1362200 -596.74158 -596.74158 0.34058836 0.03384888 0.44778974 0.54012645 -596.74158 0 1362300 -596.74158 -596.74158 0.27518095 0.78618034 -0.081277454 0.12063996 -596.74158 0 1362400 -596.74158 -596.74158 0.10284944 0.12750857 -0.011187578 0.19222732 -596.74158 0 1362500 -596.74158 -596.74158 0.035952741 0.077154807 0.025673388 0.0050300264 -596.74158 0 1362600 -596.74158 -596.74158 -5.9459221e-06 -4.5530067e-05 4.1267729e-05 -1.3575429e-05 -596.74158 0 1362700 -596.74158 -596.74158 -2.1501433e-05 -5.3288142e-06 1.165322e-05 -7.0828703e-05 -596.74158 0 1362800 -596.74158 -596.74158 2.241429e-07 1.0920679e-06 7.4896061e-07 -1.1685998e-06 -596.74158 0 1362855 -596.74158 -596.74158 -7.7102263e-09 -3.9167623e-08 -4.2688124e-09 2.0305757e-08 -596.74158 0 Loop time of 1.66259 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.738212253 -596.741583247 -596.741583247 Force two-norm initial, final = 1.78652 1.01218e-10 Force max component initial, final = 1.71702 6.65143e-11 Final line search alpha, max atom move = 1 6.65143e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 76.73 Neigh | 0.16446 | 0.16446 | 0.16446 | 0.0 | 9.89 Comm | 0.064711 | 0.064711 | 0.064711 | 0.0 | 3.89 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.07 Other | | 0.1563 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362855 -596.88879 -596.88879 -457.69405 172.79665 -149.52289 -1396.3559 -596.88879 0 1362900 -596.89529 -596.89529 18.600534 27.867126 33.369493 -5.4350175 -596.89529 0 1363000 -596.89559 -596.89559 -10.586108 -20.146639 -8.0883838 -3.5233008 -596.89559 0 1363100 -596.89563 -596.89563 -0.60997952 -0.091778752 -1.5416071 -0.19655276 -596.89563 0 1363200 -596.89563 -596.89563 -0.12623782 0.53751915 -0.56071318 -0.35551943 -596.89563 0 1363300 -596.89563 -596.89563 0.051636341 0.019976366 0.071596222 0.063336436 -596.89563 0 1363400 -596.89563 -596.89563 -0.031246209 -0.078437888 0.010950403 -0.026251142 -596.89563 0 1363500 -596.89563 -596.89563 -0.0012624376 0.043032025 -0.081505275 0.034685937 -596.89563 0 1363600 -596.89563 -596.89563 -0.0071954858 -0.013961928 -0.0015394668 -0.0060850628 -596.89563 0 1363700 -596.89563 -596.89563 -3.3875704e-05 0.00010229066 -7.6347853e-06 -0.00019628299 -596.89563 0 1363800 -596.89563 -596.89563 2.1227508e-07 -3.989729e-08 4.4931637e-07 2.2740617e-07 -596.89563 0 1363868 -596.89563 -596.89563 -3.084811e-07 1.1988617e-07 -6.7357736e-07 -3.7175212e-07 -596.89563 0 Loop time of 1.59127 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.888788811 -596.895633957 -596.895633957 Force two-norm initial, final = 2.47038 1.37181e-09 Force max component initial, final = 2.37133 1.14366e-09 Final line search alpha, max atom move = 1 1.14366e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 76.78 Neigh | 0.15652 | 0.15652 | 0.15652 | 0.0 | 9.84 Comm | 0.062013 | 0.062013 | 0.062013 | 0.0 | 3.90 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.07 Other | | 0.1497 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363868 -597.08531 -597.08531 -591.96553 201.69023 -196.17803 -1781.4088 -597.08531 0 1363900 -597.09566 -597.09566 -100.76646 -211.92575 -77.687683 -12.685946 -597.09566 0 1364000 -597.09671 -597.09671 -7.1891773 -5.9220481 -7.9512705 -7.6942132 -597.09671 0 1364100 -597.09672 -597.09672 0.91713498 -5.0603633 2.908984 4.9027842 -597.09672 0 1364200 -597.09673 -597.09673 4.1046984 4.1137422 10.495494 -2.295141 -597.09673 0 1364300 -597.09673 -597.09673 -0.27434425 -0.84655004 -0.11581363 0.13933091 -597.09673 0 1364400 -597.09673 -597.09673 -0.040129816 -0.068883624 -0.054253594 0.0027477679 -597.09673 0 1364500 -597.09673 -597.09673 -0.084164453 -0.11473372 0.071320062 -0.2090797 -597.09673 0 1364600 -597.09673 -597.09673 -0.032232151 -0.040357941 0.014364413 -0.070702924 -597.09673 0 1364700 -597.09673 -597.09673 -0.0084332121 0.046026859 -0.020317515 -0.05100898 -597.09673 0 1364800 -597.09673 -597.09673 0.013184277 0.020005679 0.0087756074 0.010771543 -597.09673 0 1364900 -597.09673 -597.09673 0.00014226794 0.0036439125 -0.0087355692 0.0055184605 -597.09673 0 1365000 -597.09673 -597.09673 1.2924703e-05 -6.2180081e-05 9.9574429e-05 1.3797604e-06 -597.09673 0 1365042 -597.09673 -597.09673 -2.1556676e-07 -1.6695072e-07 -2.5449063e-07 -2.2525893e-07 -597.09673 0 Loop time of 1.87473 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.085312631 -597.096726584 -597.096726584 Force two-norm initial, final = 3.14941 9.43634e-10 Force max component initial, final = 3.02458 4.31979e-10 Final line search alpha, max atom move = 1 4.31979e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 76.21 Neigh | 0.19532 | 0.19532 | 0.19532 | 0.0 | 10.42 Comm | 0.07341 | 0.07341 | 0.07341 | 0.0 | 3.92 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.07 Other | | 0.1757 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365042 -597.32579 -597.32579 -690.53834 263.17083 -225.70177 -2109.0841 -597.32579 0 1365100 -597.34175 -597.34175 -45.592596 -107.88079 -98.547545 69.650545 -597.34175 0 1365200 -597.34222 -597.34222 -1.495728 2.4228069 -7.9251826 1.0151917 -597.34222 0 1365300 -597.34222 -597.34222 -6.1808641 -6.648907 -13.54059 1.6469047 -597.34222 0 1365400 -597.34222 -597.34222 -1.6198601 -1.0487502 -1.8853916 -1.9254385 -597.34222 0 1365500 -597.34222 -597.34222 -0.11505165 -0.23143644 -0.28053099 0.16681249 -597.34222 0 1365565 -597.34222 -597.34222 0.017506226 0.0069928018 0.0066467127 0.038879164 -597.34222 0 Loop time of 0.943099 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.325787428 -597.34222429 -597.34222429 Force two-norm initial, final = 3.7337 9.49542e-05 Force max component initial, final = 3.57991 6.59943e-05 Final line search alpha, max atom move = 1 6.59943e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63676 | 0.63676 | 0.63676 | 0.0 | 67.52 Neigh | 0.18692 | 0.18692 | 0.18692 | 0.0 | 19.82 Comm | 0.0393 | 0.0393 | 0.0393 | 0.0 | 4.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.07944 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365565 -597.60409 -597.60409 -788.863 287.67544 -269.6216 -2384.6428 -597.60409 0 1365600 -597.62344 -597.62344 23.160336 168.33478 -53.480343 -45.373433 -597.62344 0 1365700 -597.62537 -597.62537 -56.427743 1.5667534 -158.83228 -12.017697 -597.62537 0 1365800 -597.62545 -597.62545 6.3820119 3.6049962 19.686927 -4.1458874 -597.62545 0 1365900 -597.62546 -597.62546 -3.4772632 -6.142077 1.8397288 -6.1294414 -597.62546 0 1366000 -597.62546 -597.62546 0.0048085194 0.018352741 -0.00098560004 -0.0029415832 -597.62546 0 1366100 -597.62546 -597.62546 0.0054195866 0.0095760778 0.0084409143 -0.0017582325 -597.62546 0 1366200 -597.62546 -597.62546 -0.0037710206 0.0056958416 -0.0063831364 -0.010625767 -597.62546 0 1366300 -597.62546 -597.62546 0.00028594577 -6.562139e-05 0.0013756982 -0.00045223949 -597.62546 0 1366400 -597.62546 -597.62546 2.3900189e-06 1.0766364e-05 7.7821865e-06 -1.1378494e-05 -597.62546 0 1366417 -597.62546 -597.62546 -2.3407687e-07 2.888647e-07 1.1011442e-07 -1.1012097e-06 -597.62546 0 Loop time of 1.45117 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.604093331 -597.625455873 -597.625455873 Force two-norm initial, final = 4.22197 2.05313e-09 Force max component initial, final = 4.0463 1.86862e-09 Final line search alpha, max atom move = 1 1.86862e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 72.12 Neigh | 0.21463 | 0.21463 | 0.21463 | 0.0 | 14.79 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 4.03 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1304 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 205 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366417 -597.90838 -597.90838 -862.99799 292.08671 -318.50276 -2562.5779 -597.90838 0 1366500 -597.9326 -597.9326 34.975965 44.280567 18.656291 41.991037 -597.9326 0 1366600 -597.93312 -597.93312 -34.804935 -45.936257 -21.594481 -36.884068 -597.93312 0 1366700 -597.93314 -597.93314 1.0711098 -8.7538909 7.4233685 4.5438518 -597.93314 0 1366800 -597.93314 -597.93314 -0.61475072 -0.48312358 -0.82456553 -0.53656306 -597.93314 0 1366900 -597.93314 -597.93314 -0.70385625 -1.0700177 -1.9368691 0.89531805 -597.93314 0 1367000 -597.93314 -597.93314 -0.048922269 0.042123448 -0.062572374 -0.12631788 -597.93314 0 1367100 -597.93314 -597.93314 -0.0034905875 -0.026088846 -0.00060627698 0.01622336 -597.93314 0 1367200 -597.93314 -597.93314 -1.0788566e-05 -5.0030364e-05 -2.6638391e-05 4.4303057e-05 -597.93314 0 1367275 -597.93314 -597.93314 3.0743981e-06 4.2731842e-06 1.1577167e-05 -6.6271572e-06 -597.93314 0 Loop time of 1.5235 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.908384398 -597.933140867 -597.933140867 Force two-norm initial, final = 4.53742 2.39208e-08 Force max component initial, final = 4.34661 1.96306e-08 Final line search alpha, max atom move = 1 1.96306e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 72.12 Neigh | 0.22381 | 0.22381 | 0.22381 | 0.0 | 14.69 Comm | 0.060622 | 0.060622 | 0.060622 | 0.0 | 3.98 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.06 Other | | 0.1392 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 224 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367275 -598.21609 -598.21609 -838.60427 308.04508 -331.74394 -2492.1139 -598.21609 0 1367300 -598.23733 -598.23733 100.88254 202.96548 -10.637989 110.32012 -598.23733 0 1367400 -598.24011 -598.24011 10.524363 28.068745 2.2454279 1.258915 -598.24011 0 1367500 -598.2402 -598.2402 -1.4012664 -5.304835 1.6239351 -0.52289935 -598.2402 0 1367600 -598.24021 -598.24021 3.7518389 1.2546274 6.7764537 3.2244355 -598.24021 0 1367700 -598.24021 -598.24021 0.63522591 0.82212629 1.1008789 -0.017327519 -598.24021 0 1367800 -598.24021 -598.24021 0.082805924 0.51043034 0.020638511 -0.28265108 -598.24021 0 1367900 -598.24021 -598.24021 0.011874161 0.41477225 -0.18689359 -0.19225618 -598.24021 0 1368000 -598.24021 -598.24021 0.0026868779 0.022444581 -0.0072083611 -0.0071755863 -598.24021 0 1368100 -598.24021 -598.24021 0.012285444 0.01719714 0.0058720762 0.013787116 -598.24021 0 1368200 -598.24021 -598.24021 4.4018882e-06 1.6072043e-05 -3.6404686e-05 3.3538307e-05 -598.24021 0 1368300 -598.24021 -598.24021 -1.3901517e-07 -8.725939e-08 -2.0076435e-07 -1.2902178e-07 -598.24021 0 1368333 -598.24021 -598.24021 1.6006105e-09 8.1347175e-09 2.4783423e-08 -2.8116309e-08 -598.24021 0 Loop time of 1.70089 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.21609008 -598.240207705 -598.240207705 Force two-norm initial, final = 4.42545 7.0979e-11 Force max component initial, final = 4.22542 4.76748e-11 Final line search alpha, max atom move = 1 4.76748e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 74.68 Neigh | 0.20683 | 0.20683 | 0.20683 | 0.0 | 12.16 Comm | 0.066478 | 0.066478 | 0.066478 | 0.0 | 3.91 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.07 Other | | 0.156 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368333 -598.48909 -598.48909 -749.03263 281.52076 -338.31307 -2190.3056 -598.48909 0 1368400 -598.50698 -598.50698 -155.16115 -98.885213 -89.214443 -277.38381 -598.50698 0 1368500 -598.50735 -598.50735 -0.87292352 -24.690975 -18.126783 40.198988 -598.50735 0 1368600 -598.50746 -598.50746 0.50884321 0.93416843 0.95458305 -0.36222185 -598.50746 0 1368700 -598.50746 -598.50746 -0.058352179 -0.30746875 0.057024698 0.075387519 -598.50746 0 1368800 -598.50746 -598.50746 0.00073562364 -0.0021806311 0.016475041 -0.012087539 -598.50746 0 1368882 -598.50746 -598.50746 0.0020986293 0.0027438444 0.0012899804 0.002262063 -598.50746 0 Loop time of 1.02147 on 1 procs for 549 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.489087809 -598.507464035 -598.507464035 Force two-norm initial, final = 3.90069 6.60227e-06 Force max component initial, final = 3.71231 4.64827e-06 Final line search alpha, max atom move = 1 4.64827e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68312 | 0.68312 | 0.68312 | 0.0 | 66.88 Neigh | 0.20836 | 0.20836 | 0.20836 | 0.0 | 20.40 Comm | 0.04267 | 0.04267 | 0.04267 | 0.0 | 4.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.08657 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368882 -598.67609 -598.67609 -493.283 260.14545 -293.57672 -1446.4177 -598.67609 0 1368900 -598.68305 -598.68305 7.397432 -30.82 14.86819 38.144106 -598.68305 0 1369000 -598.6842 -598.6842 -2.3011107 -0.3055481 -3.9038296 -2.6939544 -598.6842 0 1369100 -598.68421 -598.68421 0.025378531 0.18261476 0.066541189 -0.17302036 -598.68421 0 1369200 -598.68421 -598.68421 -1.3477425 -1.0547894 -1.0198973 -1.9685407 -598.68421 0 1369300 -598.68421 -598.68421 0.0052786705 0.0045445384 -0.018240792 0.029532265 -598.68421 0 1369400 -598.68421 -598.68421 0.0041987147 -0.0036790947 0.0044597074 0.011815531 -598.68421 0 1369500 -598.68421 -598.68421 0.0017589103 0.021115877 0.0031002505 -0.018939397 -598.68421 0 1369600 -598.68421 -598.68421 -0.0014712058 0.024739177 -0.02335952 -0.0057932744 -598.68421 0 1369700 -598.68421 -598.68421 0.00095090358 0.0010402047 0.0012719952 0.00054051082 -598.68421 0 1369800 -598.68421 -598.68421 2.0162671e-08 -8.9398429e-10 5.3088243e-08 8.2937547e-09 -598.68421 0 1369825 -598.68421 -598.68421 2.21173e-08 4.0086929e-08 2.5031742e-08 1.2332299e-09 -598.68421 0 Loop time of 1.40618 on 1 procs for 943 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.676091769 -598.684210331 -598.684210331 Force two-norm initial, final = 2.61695 1.56183e-10 Force max component initial, final = 2.45072 6.78978e-11 Final line search alpha, max atom move = 1 6.78978e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 75.71 Neigh | 0.16008 | 0.16008 | 0.16008 | 0.0 | 11.38 Comm | 0.055834 | 0.055834 | 0.055834 | 0.0 | 3.97 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1246 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369825 -598.72287 -598.72287 -99.308596 219.87745 -191.24612 -326.55712 -598.72287 0 1369900 -598.7233 -598.7233 2.1013556 -2.0069527 2.37343 5.9375895 -598.7233 0 1370000 -598.72331 -598.72331 0.7713552 1.742893 -3.7055356 4.2767082 -598.72331 0 1370100 -598.72331 -598.72331 -0.089298341 0.12824749 -0.40072082 0.0045783027 -598.72331 0 1370200 -598.72331 -598.72331 0.00026018257 -0.015605794 -0.016717285 0.033103627 -598.72331 0 1370300 -598.72331 -598.72331 0.00093835593 -0.0036377066 -0.0014516699 0.0079044443 -598.72331 0 1370400 -598.72331 -598.72331 4.1304748e-05 8.2050017e-06 7.7198682e-05 3.8510561e-05 -598.72331 0 1370405 -598.72331 -598.72331 -3.7598101e-07 2.1539896e-06 3.1350179e-06 -6.4169506e-06 -598.72331 0 Loop time of 0.862209 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.722867633 -598.723312036 -598.723312036 Force two-norm initial, final = 0.756209 3.85408e-08 Force max component initial, final = 0.553187 1.08705e-08 Final line search alpha, max atom move = 1 1.08705e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64767 | 0.64767 | 0.64767 | 0.0 | 75.12 Neigh | 0.10424 | 0.10424 | 0.10424 | 0.0 | 12.09 Comm | 0.03426 | 0.03426 | 0.03426 | 0.0 | 3.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.07536 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370405 -598.60292 -598.60292 351.15078 127.84395 -74.388092 999.99648 -598.60292 0 1370500 -598.60644 -598.60644 -12.308642 4.1431195 -32.786504 -8.2825414 -598.60644 0 1370600 -598.60645 -598.60645 -1.6074689 -3.4124567 -0.95118697 -0.4587631 -598.60645 0 1370700 -598.60645 -598.60645 0.037831563 0.083248878 0.48461246 -0.45436665 -598.60645 0 1370800 -598.60645 -598.60645 -0.54269973 0.31651056 -1.5592553 -0.38535444 -598.60645 0 1370900 -598.60645 -598.60645 0.11392506 0.21134411 0.22274558 -0.092314519 -598.60645 0 1370975 -598.60645 -598.60645 0.055428461 0.074781655 0.086051249 0.0054524792 -598.60645 0 Loop time of 0.853883 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.602920892 -598.606452425 -598.606452425 Force two-norm initial, final = 1.76801 0.000228514 Force max component initial, final = 1.69392 0.000145786 Final line search alpha, max atom move = 1 0.000145786 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64768 | 0.64768 | 0.64768 | 0.0 | 75.85 Neigh | 0.095066 | 0.095066 | 0.095066 | 0.0 | 11.13 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 3.97 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.07658 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370975 -598.33982 -598.33982 780.20105 37.441965 49.490232 2253.671 -598.33982 0 1371000 -598.35499 -598.35499 -79.875258 -159.15845 -16.121257 -64.34607 -598.35499 0 1371100 -598.35672 -598.35672 -7.6046261 -12.083134 -9.8867977 -0.84394699 -598.35672 0 1371200 -598.3568 -598.3568 -1.6386217 -0.15758098 0.58259861 -5.3408827 -598.3568 0 1371300 -598.3568 -598.3568 0.010164576 0.011252235 0.020463318 -0.0012218236 -598.3568 0 1371400 -598.3568 -598.3568 0.00090609971 0.0017359471 0.00067297395 0.00030937808 -598.3568 0 1371463 -598.3568 -598.3568 -0.0018884642 -0.0027567456 -0.0014179339 -0.001490713 -598.3568 0 Loop time of 0.808491 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.339816534 -598.356797899 -598.356797899 Force two-norm initial, final = 3.94507 5.84139e-06 Force max component initial, final = 3.81807 4.67213e-06 Final line search alpha, max atom move = 1 4.67213e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55719 | 0.55719 | 0.55719 | 0.0 | 68.92 Neigh | 0.1503 | 0.1503 | 0.1503 | 0.0 | 18.59 Comm | 0.033541 | 0.033541 | 0.033541 | 0.0 | 4.15 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.06683 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371463 -597.99318 -597.99318 1059.0255 -98.810413 136.96714 3138.9198 -597.99318 0 1371500 -598.0223 -598.0223 99.059672 371.86556 -295.18594 220.49939 -598.0223 0 1371600 -598.02439 -598.02439 -8.0539673 -2.0136698 -20.312183 -1.836049 -598.02439 0 1371700 -598.02444 -598.02444 1.4190836 1.7488459 2.4764972 0.031907741 -598.02444 0 1371800 -598.02444 -598.02444 0.73359145 1.3013757 0.89252961 0.0068690225 -598.02444 0 1371900 -598.02444 -598.02444 0.018079681 0.11013683 0.10876507 -0.16466285 -598.02444 0 1372000 -598.02444 -598.02444 -0.22357714 -0.39752555 -0.55023476 0.27702889 -598.02444 0 1372100 -598.02444 -598.02444 0.0012217622 0.050574378 -0.013276815 -0.033632276 -598.02444 0 1372181 -598.02444 -598.02444 0.0067831828 0.0017127253 -0.037755128 0.056391951 -598.02444 0 Loop time of 1.17964 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.993176823 -598.024441072 -598.024441072 Force two-norm initial, final = 5.49785 0.000124931 Force max component initial, final = 5.31937 9.55568e-05 Final line search alpha, max atom move = 1 9.55568e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84529 | 0.84529 | 0.84529 | 0.0 | 71.66 Neigh | 0.18172 | 0.18172 | 0.18172 | 0.0 | 15.41 Comm | 0.048236 | 0.048236 | 0.048236 | 0.0 | 4.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.1035 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372181 -597.62124 -597.62124 1196.6536 -150.34496 185.88316 3554.4227 -597.62124 0 1372200 -597.65467 -597.65467 152.20128 138.22215 -74.334438 392.71612 -597.65467 0 1372300 -597.65985 -597.65985 5.2574254 -6.7648341 23.92755 -1.3904402 -597.65985 0 1372400 -597.66007 -597.66007 2.1929734 2.9887836 7.3144194 -3.7242829 -597.66007 0 1372500 -597.66008 -597.66008 0.88125573 1.0259996 -0.045927743 1.6636953 -597.66008 0 1372600 -597.66008 -597.66008 -1.2678806 -0.53917169 -1.6319533 -1.6325169 -597.66008 0 1372700 -597.66008 -597.66008 -0.035894653 -0.13321224 0.015026807 0.010501478 -597.66008 0 1372800 -597.66008 -597.66008 0.45581321 0.52965066 -0.065228497 0.90301747 -597.66008 0 1372870 -597.66008 -597.66008 -0.045362546 0.0087845595 -0.0086443604 -0.13622784 -597.66008 0 Loop time of 1.23807 on 1 procs for 689 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.621235267 -597.660079326 -597.660079326 Force two-norm initial, final = 6.22879 0.000240038 Force max component initial, final = 6.02589 0.000230935 Final line search alpha, max atom move = 1 0.000230935 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83241 | 0.83241 | 0.83241 | 0.0 | 67.23 Neigh | 0.24969 | 0.24969 | 0.24969 | 0.0 | 20.17 Comm | 0.051097 | 0.051097 | 0.051097 | 0.0 | 4.13 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.06 Other | | 0.1039 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 250 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372870 -597.26262 -597.26262 1181.0554 -223.8937 197.1619 3569.898 -597.26262 0 1372900 -597.29749 -597.29749 83.051663 -11.95215 -49.157523 310.26466 -597.29749 0 1373000 -597.3011 -597.3011 -49.551602 -34.649332 -49.299786 -64.705687 -597.3011 0 1373100 -597.30123 -597.30123 -1.5634287 0.90307825 -3.2137492 -2.379615 -597.30123 0 1373200 -597.30123 -597.30123 -3.4835405 -8.068304 -1.8654676 -0.5168499 -597.30123 0 1373300 -597.30123 -597.30123 0.088667373 0.11579585 0.13830396 0.011902309 -597.30123 0 1373384 -597.30123 -597.30123 0.011567132 0.018527327 0.01721302 -0.0010389502 -597.30123 0 Loop time of 0.895206 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.262623953 -597.301231138 -597.301231138 Force two-norm initial, final = 6.26249 5.41458e-05 Force max component initial, final = 6.05492 3.14425e-05 Final line search alpha, max atom move = 1 3.14425e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60827 | 0.60827 | 0.60827 | 0.0 | 67.95 Neigh | 0.17687 | 0.17687 | 0.17687 | 0.0 | 19.76 Comm | 0.036548 | 0.036548 | 0.036548 | 0.0 | 4.08 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.07286 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373384 -597.46194 -597.46194 -484.69907 -105.19531 117.89648 -1466.7984 -597.46194 0 1373400 -597.46863 -597.46863 -319.49771 -117.95134 -429.23331 -411.30847 -597.46863 0 1373500 -597.46965 -597.46965 -55.532993 -22.586784 -62.113072 -81.899124 -597.46965 0 1373600 -597.46971 -597.46971 0.10286294 0.7992658 -0.025342189 -0.46533478 -597.46971 0 1373700 -597.46971 -597.46971 -1.2958331 -1.9942805 -1.625493 -0.26772588 -597.46971 0 1373800 -597.46971 -597.46971 0.0016915032 -0.0084166328 -0.0041330534 0.017624196 -597.46971 0 1373900 -597.46971 -597.46971 -0.0062203054 -0.0061803526 -0.008415455 -0.0040651086 -597.46971 0 1374000 -597.46971 -597.46971 -0.00077330553 -0.00088960715 -0.00065992802 -0.00077038142 -597.46971 0 1374100 -597.46971 -597.46971 8.7732873e-05 8.8636806e-05 8.9246274e-05 8.531554e-05 -597.46971 0 1374176 -597.46971 -597.46971 4.0623652e-08 4.7346418e-08 4.1027836e-08 3.3496702e-08 -597.46971 0 Loop time of 1.27792 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.461941224 -597.469709789 -597.469709789 Force two-norm initial, final = 2.57823 1.26665e-10 Force max component initial, final = 2.48901 8.0325e-11 Final line search alpha, max atom move = 1 8.0325e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93441 | 0.93441 | 0.93441 | 0.0 | 73.12 Neigh | 0.18076 | 0.18076 | 0.18076 | 0.0 | 14.14 Comm | 0.050205 | 0.050205 | 0.050205 | 0.0 | 3.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.07 Other | | 0.1115 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 185 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374176 -597.11125 -597.11125 1077.6437 -282.36684 242.04734 3273.2505 -597.11125 0 1374200 -597.14004 -597.14004 -41.115943 1.1833456 -89.461994 -35.069181 -597.14004 0 1374300 -597.1436 -597.1436 -18.353231 101.10989 -162.24379 6.074208 -597.1436 0 1374400 -597.14368 -597.14368 0.064635541 -0.64405117 -0.24970913 1.0876669 -597.14368 0 1374500 -597.14369 -597.14369 -1.9677755 -3.8758273 2.5013843 -4.5288836 -597.14369 0 1374600 -597.14369 -597.14369 -0.35817766 -0.6072095 -0.40966063 -0.057662851 -597.14369 0 1374700 -597.14369 -597.14369 0.091286353 0.20891757 -0.018164433 0.083105923 -597.14369 0 1374800 -597.14369 -597.14369 0.011514164 -0.15675838 0.13475371 0.056547166 -597.14369 0 1374900 -597.14369 -597.14369 0.016507687 0.007815114 0.027831897 0.013876049 -597.14369 0 1375000 -597.14369 -597.14369 8.029732e-06 2.2923815e-05 1.2610659e-05 -1.1445278e-05 -597.14369 0 1375100 -597.14369 -597.14369 5.2946834e-08 7.1383598e-08 7.1728551e-08 1.5728354e-08 -597.14369 0 1375200 -597.14369 -597.14369 -4.2116328e-09 -1.2482234e-08 -1.4765609e-09 1.3238967e-09 -597.14369 0 1375202 -597.14369 -597.14369 7.9996066e-08 9.1352159e-08 9.4275351e-08 5.4360689e-08 -597.14369 0 Loop time of 1.55796 on 1 procs for 1026 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.111252035 -597.143689197 -597.143689197 Force two-norm initial, final = 5.75564 2.41901e-10 Force max component initial, final = 5.55314 1.60002e-10 Final line search alpha, max atom move = 1 1.60002e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 76.11 Neigh | 0.16911 | 0.16911 | 0.16911 | 0.0 | 10.85 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 3.95 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.07 Other | | 0.1403 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375202 -596.82913 -596.82913 946.8994 -282.19043 208.22752 2914.6611 -596.82913 0 1375300 -596.85467 -596.85467 -9.4845296 -20.792044 -8.4812279 0.81968359 -596.85467 0 1375400 -596.85497 -596.85497 -1.0646124 -0.96310713 -1.0436776 -1.1870524 -596.85497 0 1375500 -596.85497 -596.85497 -3.5662438 -1.8077516 -4.4329472 -4.4580326 -596.85497 0 1375600 -596.85497 -596.85497 0.071730538 -0.12667767 0.77553646 -0.43366717 -596.85497 0 1375700 -596.85497 -596.85497 0.013496618 0.021132385 0.0039304335 0.015427036 -596.85497 0 1375800 -596.85497 -596.85497 0.0070075996 0.0089891248 -0.0020873472 0.014121021 -596.85497 0 1375900 -596.85497 -596.85497 0.00078141989 0.0017038671 -0.0011876879 0.0018280805 -596.85497 0 1376000 -596.85497 -596.85497 -7.5734682e-08 -6.4035872e-08 -8.4695033e-08 -7.847314e-08 -596.85497 0 1376027 -596.85497 -596.85497 -1.3352204e-08 5.6282153e-09 -1.9960244e-08 -2.5724583e-08 -596.85497 0 Loop time of 1.29393 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.829134501 -596.854972429 -596.854972429 Force two-norm initial, final = 5.12987 6.15379e-11 Force max component initial, final = 4.94698 4.36605e-11 Final line search alpha, max atom move = 1 4.36605e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96207 | 0.96207 | 0.96207 | 0.0 | 74.35 Neigh | 0.16503 | 0.16503 | 0.16503 | 0.0 | 12.75 Comm | 0.051296 | 0.051296 | 0.051296 | 0.0 | 3.96 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1145 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376027 -596.59143 -596.59143 815.5952 -235.94719 178.4032 2504.3296 -596.59143 0 1376100 -596.61017 -596.61017 19.864967 36.686048 2.1037966 20.805058 -596.61017 0 1376200 -596.61045 -596.61045 5.4853423 7.4636667 -0.75453017 9.7468904 -596.61045 0 1376300 -596.61045 -596.61045 -0.094471767 -0.1011607 -0.27622963 0.093975034 -596.61045 0 1376400 -596.61045 -596.61045 -0.093463173 -0.42977935 0.064360812 0.085029015 -596.61045 0 1376500 -596.61045 -596.61045 -0.08010571 0.013485487 -0.16338888 -0.090413742 -596.61045 0 1376587 -596.61045 -596.61045 -0.097747643 -0.1058264 -0.10320293 -0.0842136 -596.61045 0 Loop time of 0.91828 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.591427767 -596.610451444 -596.610451444 Force two-norm initial, final = 4.40457 0.000297605 Force max component initial, final = 4.25223 0.000179761 Final line search alpha, max atom move = 1 0.000179761 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64491 | 0.64491 | 0.64491 | 0.0 | 70.23 Neigh | 0.15825 | 0.15825 | 0.15825 | 0.0 | 17.23 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 4.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.06 Other | | 0.07666 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 169 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376587 -596.40008 -596.40008 658.80129 -207.99875 140.85429 2043.5483 -596.40008 0 1376600 -596.41026 -596.41026 -39.470488 -45.843806 -107.09722 34.529566 -596.41026 0 1376700 -596.41263 -596.41263 10.958725 -34.309834 51.100883 16.085127 -596.41263 0 1376800 -596.41274 -596.41274 0.39382077 -2.4178553 8.0470832 -4.4477656 -596.41274 0 1376900 -596.41274 -596.41274 -2.4547128 0.47346508 -4.858834 -2.9787695 -596.41274 0 1377000 -596.41274 -596.41274 0.3264518 0.30170424 0.4963167 0.18133445 -596.41274 0 1377100 -596.41274 -596.41274 0.12115302 0.0076248984 0.29852425 0.057309911 -596.41274 0 1377200 -596.41274 -596.41274 0.051148541 0.12027437 -0.0035160161 0.036687267 -596.41274 0 1377300 -596.41274 -596.41274 -0.16784467 -0.34390408 0.15676269 -0.31639262 -596.41274 0 1377400 -596.41274 -596.41274 0.017691797 0.019288789 0.010779415 0.023007189 -596.41274 0 1377500 -596.41274 -596.41274 -0.0007331773 -0.0036337708 0.00042041833 0.0010138205 -596.41274 0 1377600 -596.41274 -596.41274 -3.6393029e-05 -1.0261801e-05 -0.00011185098 1.2933695e-05 -596.41274 0 1377700 -596.41274 -596.41274 -2.2530901e-06 -3.5606641e-06 -1.4966988e-06 -1.7019073e-06 -596.41274 0 1377762 -596.41274 -596.41274 1.5011293e-08 1.4996179e-08 2.8970376e-08 1.0673236e-09 -596.41274 0 Loop time of 1.70194 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.400076602 -596.412741264 -596.412741264 Force two-norm initial, final = 3.59465 8.63902e-11 Force max component initial, final = 3.47108 4.92209e-11 Final line search alpha, max atom move = 1 4.92209e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 78.52 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 8.40 Comm | 0.065452 | 0.065452 | 0.065452 | 0.0 | 3.85 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.07 Other | | 0.1557 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377762 -596.25481 -596.25481 491.94341 -171.1713 102.85354 1544.148 -596.25481 0 1377800 -596.26161 -596.26161 10.142022 29.481905 4.8670689 -3.9229075 -596.26161 0 1377900 -596.26219 -596.26219 -9.6847818 -6.0103906 -12.826586 -10.217369 -596.26219 0 1378000 -596.2622 -596.2622 -0.29664391 0.047004585 0.090634453 -1.0275708 -596.2622 0 1378100 -596.2622 -596.2622 -0.11492912 -0.27205203 0.13585845 -0.20859379 -596.2622 0 1378200 -596.2622 -596.2622 -0.013008106 -0.0085068332 0.10018269 -0.13070017 -596.2622 0 1378300 -596.2622 -596.2622 -0.070172064 -0.27737537 -0.012584075 0.07944325 -596.2622 0 1378382 -596.2622 -596.2622 0.068137692 0.096780484 0.062383506 0.045249086 -596.2622 0 Loop time of 0.962706 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.254813553 -596.262203747 -596.262203747 Force two-norm initial, final = 2.71884 0.00022355 Force max component initial, final = 2.6236 0.000164477 Final line search alpha, max atom move = 1 0.000164477 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72217 | 0.72217 | 0.72217 | 0.0 | 75.01 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 12.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 3.93 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.08632 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378382 -596.15476 -596.15476 330.58139 -136.37521 70.422916 1057.6964 -596.15476 0 1378400 -596.15776 -596.15776 31.378343 11.856886 23.950935 58.327206 -596.15776 0 1378500 -596.15827 -596.15827 -0.70889444 4.9515108 -17.674282 10.596088 -596.15827 0 1378600 -596.15829 -596.15829 -2.3402998 0.40147597 -3.9508929 -3.4714823 -596.15829 0 1378700 -596.15829 -596.15829 -0.088454637 0.84680171 -1.0027125 -0.10945307 -596.15829 0 1378800 -596.15829 -596.15829 0.0073143704 -0.015615506 -0.024017343 0.061575961 -596.15829 0 1378900 -596.15829 -596.15829 -0.0053727232 -0.014348899 -0.0027003922 0.00093112192 -596.15829 0 1379000 -596.15829 -596.15829 -0.073361382 -0.071371733 -0.1075255 -0.041186912 -596.15829 0 1379100 -596.15829 -596.15829 0.064387236 0.082029467 0.050971523 0.060160718 -596.15829 0 1379148 -596.15829 -596.15829 0.0069028303 0.012885354 0.00028878216 0.0075343553 -596.15829 0 Loop time of 1.7327 on 1 procs for 766 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.154762109 -596.158294372 -596.158294372 Force two-norm initial, final = 1.86621 2.54153e-05 Force max component initial, final = 1.79749 2.19018e-05 Final line search alpha, max atom move = 1 2.19018e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 79.27 Neigh | 0.15316 | 0.15316 | 0.15316 | 0.0 | 8.84 Comm | 0.06032 | 0.06032 | 0.06032 | 0.0 | 3.48 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.05 Other | | 0.1447 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379148 -596.09942 -596.09942 198.61405 -48.4016 44.277696 599.96605 -596.09942 0 1379200 -596.1005 -596.1005 -3.295048 -21.263964 25.325289 -13.946469 -596.1005 0 1379300 -596.10054 -596.10054 -0.59241487 -1.5166845 0.34567418 -0.6062343 -596.10054 0 1379400 -596.10054 -596.10054 0.96604997 0.87707979 0.24321857 1.7778516 -596.10054 0 1379500 -596.10054 -596.10054 -0.21188244 -0.34353617 -0.090823357 -0.2012878 -596.10054 0 1379600 -596.10054 -596.10054 0.01422292 0.0074110592 0.015772367 0.019485335 -596.10054 0 1379700 -596.10054 -596.10054 1.9155061e-06 -7.9700616e-05 -2.2990589e-05 0.00010843772 -596.10054 0 1379800 -596.10054 -596.10054 -2.4832671e-06 -3.4010891e-06 -3.0533708e-06 -9.9534159e-07 -596.10054 0 1379900 -596.10054 -596.10054 1.4043212e-06 1.4855418e-08 2.1316538e-06 2.0664545e-06 -596.10054 0 1379909 -596.10054 -596.10054 -4.81559e-08 -8.9237662e-08 -1.130437e-07 5.7813662e-08 -596.10054 0 Loop time of 2.00607 on 1 procs for 761 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.099419853 -596.100542784 -596.100542784 Force two-norm initial, final = 1.05305 2.98572e-10 Force max component initial, final = 1.01977 1.92158e-10 Final line search alpha, max atom move = 1 1.92158e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6059 | 1.6059 | 1.6059 | 0.0 | 80.05 Neigh | 0.1565 | 0.1565 | 0.1565 | 0.0 | 7.80 Comm | 0.053014 | 0.053014 | 0.053014 | 0.0 | 2.64 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.05 Other | | 0.1895 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379909 -596.08813 -596.08813 31.310211 -24.260155 5.7433738 112.44741 -596.08813 0 1380000 -596.08817 -596.08817 0.40023622 0.29844243 0.43172009 0.47054613 -596.08817 0 1380100 -596.08817 -596.08817 -0.11226987 -0.1423935 -0.059926193 -0.13448992 -596.08817 0 1380200 -596.08817 -596.08817 -0.01776238 -0.020334024 -0.037872723 0.0049196061 -596.08817 0 1380249 -596.08817 -596.08817 -0.015581998 -0.0083645853 -0.012878006 -0.025503403 -596.08817 0 Loop time of 0.578848 on 1 procs for 340 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.088125206 -596.088172626 -596.088172626 Force two-norm initial, final = 0.202035 5.31239e-05 Force max component initial, final = 0.191146 4.33524e-05 Final line search alpha, max atom move = 1 4.33524e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44749 | 0.44749 | 0.44749 | 0.0 | 77.31 Neigh | 0.051697 | 0.051697 | 0.051697 | 0.0 | 8.93 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.07 Other | | 0.05732 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380249 -596.12119 -596.12119 -92.636691 55.646741 -15.407009 -318.14981 -596.12119 0 1380300 -596.12151 -596.12151 -25.361093 -47.414766 -17.98894 -10.679572 -596.12151 0 1380400 -596.12153 -596.12153 -0.041538162 0.17857722 -0.15341832 -0.14977338 -596.12153 0 1380500 -596.12153 -596.12153 -0.018719574 0.052654288 -0.20775474 0.098941734 -596.12153 0 1380600 -596.12153 -596.12153 -0.017691961 -0.024761601 -0.010854167 -0.017460114 -596.12153 0 1380700 -596.12153 -596.12153 0.00029088563 -0.00046149802 -0.0002433125 0.0015774674 -596.12153 0 1380800 -596.12153 -596.12153 1.0816742e-05 1.020408e-05 1.0585688e-05 1.1660458e-05 -596.12153 0 1380846 -596.12153 -596.12153 6.4138826e-06 1.2128905e-05 -6.6750968e-06 1.3787839e-05 -596.12153 0 Loop time of 1.10394 on 1 procs for 597 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.121186282 -596.121527017 -596.121527017 Force two-norm initial, final = 0.564734 3.33105e-08 Force max component initial, final = 0.540822 2.3438e-08 Final line search alpha, max atom move = 1 2.3438e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88394 | 0.88394 | 0.88394 | 0.0 | 80.07 Neigh | 0.08236 | 0.08236 | 0.08236 | 0.0 | 7.46 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.09828 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380846 -596.19845 -596.19845 -241.03279 91.305778 -51.10366 -763.30049 -596.19845 0 1380900 -596.20032 -596.20032 15.624923 17.570583 13.343434 15.960751 -596.20032 0 1381000 -596.2004 -596.2004 -1.5777952 -1.6802336 -3.1776598 0.12450768 -596.2004 0 1381100 -596.20041 -596.20041 1.6176785 3.3472921 1.7655451 -0.25980174 -596.20041 0 1381200 -596.20041 -596.20041 -3.7076608 -2.9084899 -5.2415131 -2.9729793 -596.20041 0 1381300 -596.20041 -596.20041 -0.34170763 -0.33610793 -0.10636148 -0.58265348 -596.20041 0 1381400 -596.20041 -596.20041 -0.00012803952 0.0050205121 -0.0037789899 -0.0016256408 -596.20041 0 1381500 -596.20041 -596.20041 -1.2532294e-05 -1.0000033e-05 -1.4956134e-05 -1.2640713e-05 -596.20041 0 1381575 -596.20041 -596.20041 -3.5643764e-06 -5.5810999e-06 -4.4020689e-07 -4.6718223e-06 -596.20041 0 Loop time of 1.38809 on 1 procs for 729 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.198446519 -596.200405846 -596.200405846 Force two-norm initial, final = 1.34499 1.25306e-08 Force max component initial, final = 1.29747 9.48558e-09 Final line search alpha, max atom move = 1 9.48558e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 74.78 Neigh | 0.13807 | 0.13807 | 0.13807 | 0.0 | 9.95 Comm | 0.050035 | 0.050035 | 0.050035 | 0.0 | 3.60 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.161 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381575 -596.32052 -596.32052 -380.50658 126.97288 -79.922686 -1188.5699 -596.32052 0 1381600 -596.32493 -596.32493 -42.348126 -34.825713 -61.197881 -31.020783 -596.32493 0 1381700 -596.32535 -596.32535 23.535517 4.5215042 25.775518 40.30953 -596.32535 0 1381800 -596.32537 -596.32537 -0.46115423 -0.3829976 -0.50865444 -0.49181066 -596.32537 0 1381900 -596.32537 -596.32537 -1.1255057 0.077316617 -2.3805957 -1.0732381 -596.32537 0 1382000 -596.32537 -596.32537 0.05565543 0.052445055 -0.046377078 0.16089831 -596.32537 0 1382100 -596.32537 -596.32537 -0.00029942387 -0.00067338359 -0.0012206388 0.00099575075 -596.32537 0 1382200 -596.32537 -596.32537 2.0298246e-05 2.9330153e-05 1.8552567e-05 1.3012018e-05 -596.32537 0 1382221 -596.32537 -596.32537 9.5897052e-06 -1.3368131e-05 2.1538546e-06 3.9983392e-05 -596.32537 0 Loop time of 1.51412 on 1 procs for 646 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.320519903 -596.325369979 -596.325369979 Force two-norm initial, final = 2.0917 7.43245e-08 Force max component initial, final = 2.02011 6.79564e-08 Final line search alpha, max atom move = 1 6.79564e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 69.49 Neigh | 0.23853 | 0.23853 | 0.23853 | 0.0 | 15.75 Comm | 0.065911 | 0.065911 | 0.065911 | 0.0 | 4.35 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.1566 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382221 -596.48826 -596.48826 -522.20846 159.61512 -116.05013 -1610.1904 -596.48826 0 1382300 -596.49706 -596.49706 13.828716 6.3788178 32.026937 3.0803931 -596.49706 0 1382400 -596.49726 -596.49726 -6.0064477 3.5311013 -18.527367 -3.0230774 -596.49726 0 1382500 -596.49726 -596.49726 1.1387447 1.6908253 1.0922091 0.63319963 -596.49726 0 1382600 -596.49726 -596.49726 -3.4662601 -4.6457867 -2.1017783 -3.6512153 -596.49726 0 1382700 -596.49726 -596.49726 -0.12113073 0.61920434 -0.079661095 -0.90293545 -596.49726 0 1382800 -596.49726 -596.49726 -0.0027054615 -0.012770521 -0.011241441 0.015895577 -596.49726 0 1382900 -596.49726 -596.49726 -0.00018243911 0.0045637828 -0.0032047597 -0.0019063405 -596.49726 0 1383000 -596.49726 -596.49726 2.5512558e-06 1.0402448e-05 1.1139517e-05 -1.3888198e-05 -596.49726 0 1383075 -596.49726 -596.49726 4.7256893e-08 5.2243351e-08 3.536589e-08 5.416144e-08 -596.49726 0 Loop time of 2.19575 on 1 procs for 854 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.488264573 -596.497264945 -596.497264945 Force two-norm initial, final = 2.83166 1.63771e-10 Force max component initial, final = 2.73618 9.20363e-11 Final line search alpha, max atom move = 1 9.20363e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.592 | 1.592 | 1.592 | 0.0 | 72.50 Neigh | 0.33798 | 0.33798 | 0.33798 | 0.0 | 15.39 Comm | 0.089324 | 0.089324 | 0.089324 | 0.0 | 4.07 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.05 Other | | 0.1752 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 212 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383075 -596.70217 -596.70217 -653.03746 186.08431 -142.31755 -2002.8791 -596.70217 0 1383100 -596.7148 -596.7148 140.56675 281.43913 -25.395856 165.65697 -596.7148 0 1383200 -596.71625 -596.71625 3.9234472 7.1784717 -9.9144217 14.506292 -596.71625 0 1383300 -596.7164 -596.7164 -0.028923901 -0.47436964 -0.14445319 0.53205113 -596.7164 0 1383400 -596.7164 -596.7164 1.1041625 0.54108313 1.5342721 1.2371322 -596.7164 0 1383500 -596.7164 -596.7164 0.007783503 -0.011827092 0.54250142 -0.50732382 -596.7164 0 1383600 -596.7164 -596.7164 -0.0066792019 0.021216253 -0.0090811847 -0.032172674 -596.7164 0 1383700 -596.7164 -596.7164 0.004302329 -0.04779053 0.013177129 0.047520388 -596.7164 0 1383800 -596.7164 -596.7164 0.0014946687 -0.001716886 0.0057473897 0.00045350258 -596.7164 0 1383900 -596.7164 -596.7164 8.3357779e-05 -0.00037593551 0.0010761796 -0.00045017076 -596.7164 0 1383957 -596.7164 -596.7164 -3.4248721e-05 -4.8085037e-05 6.3082496e-06 -6.0969374e-05 -596.7164 0 Loop time of 2.33423 on 1 procs for 882 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.702167537 -596.716403852 -596.716403852 Force two-norm initial, final = 3.52021 1.46751e-07 Force max component initial, final = 3.40258 1.03579e-07 Final line search alpha, max atom move = 1 1.03579e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.659 | 1.659 | 1.659 | 0.0 | 71.07 Neigh | 0.37376 | 0.37376 | 0.37376 | 0.0 | 16.01 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 4.46 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.05 Other | | 0.196 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383957 -596.96162 -596.96162 -760.7317 217.31411 -162.49563 -2337.0136 -596.96162 0 1384000 -596.98034 -596.98034 -89.764365 -182.41904 -21.038846 -65.835207 -596.98034 0 1384100 -596.98155 -596.98155 22.926941 25.540751 34.348337 8.8917343 -596.98155 0 1384200 -596.9816 -596.9816 -1.8491578 -2.2471206 -0.33038303 -2.9699697 -596.9816 0 1384300 -596.98161 -596.98161 -2.0331669 2.4723972 -1.9662029 -6.6056951 -596.98161 0 1384400 -596.98161 -596.98161 0.16824249 0.71604996 0.38646832 -0.5977908 -596.98161 0 1384500 -596.98161 -596.98161 0.0065869116 0.017311622 -0.020362762 0.022811875 -596.98161 0 1384600 -596.98161 -596.98161 0.013170502 0.020492845 0.022586944 -0.0035682826 -596.98161 0 1384609 -596.98161 -596.98161 -0.0024167197 0.003333922 -0.0042241584 -0.0063599226 -596.98161 0 Loop time of 1.82647 on 1 procs for 652 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.961616618 -596.981607039 -596.981607039 Force two-norm initial, final = 4.10926 1.4234e-05 Force max component initial, final = 3.96893 1.08012e-05 Final line search alpha, max atom move = 1 1.08012e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 71.62 Neigh | 0.33714 | 0.33714 | 0.33714 | 0.0 | 18.46 Comm | 0.059601 | 0.059601 | 0.059601 | 0.0 | 3.26 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.04 Other | | 0.1208 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 Neighbor list builds = 201 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384609 -597.26228 -597.26228 -862.04114 226.33779 -184.61609 -2627.8451 -597.26228 0 1384700 -597.28748 -597.28748 9.3240963 19.613234 -23.477382 31.836437 -597.28748 0 1384800 -597.28813 -597.28813 -0.33518539 9.9690283 -12.012536 1.0379511 -597.28813 0 1384900 -597.28814 -597.28814 5.5925914 4.4164536 0.82696422 11.534356 -597.28814 0 1385000 -597.28814 -597.28814 0.12513198 -0.15976219 0.031199582 0.50395855 -597.28814 0 1385100 -597.28814 -597.28814 0.010536054 0.031014061 -0.00440376 0.0049978618 -597.28814 0 1385118 -597.28814 -597.28814 0.050092735 0.025121369 0.078877871 0.046278966 -597.28814 0 Loop time of 1.67509 on 1 procs for 509 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.262275942 -597.288138856 -597.288138856 Force two-norm initial, final = 4.61904 0.000165204 Force max component initial, final = 4.46117 0.000133857 Final line search alpha, max atom move = 1 0.000133857 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99492 | 0.99492 | 0.99492 | 0.0 | 59.39 Neigh | 0.38914 | 0.38914 | 0.38914 | 0.0 | 23.23 Comm | 0.084383 | 0.084383 | 0.084383 | 0.0 | 5.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.03 Other | | 0.2059 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 Neighbor list builds = 177 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385118 -597.59572 -597.59572 -933.40598 218.75099 -206.45171 -2812.5172 -597.59572 0 1385200 -597.62543 -597.62543 -21.537434 -13.035396 115.78041 -167.35731 -597.62543 0 1385300 -597.62606 -597.62606 -3.2354332 -3.4239885 -3.9330579 -2.3492532 -597.62606 0 1385400 -597.62609 -597.62609 -1.2475583 -1.7494715 -0.64670892 -1.3464944 -597.62609 0 1385500 -597.6261 -597.6261 0.84407029 1.2234237 -0.72320976 2.0319969 -597.6261 0 1385600 -597.6261 -597.6261 -0.3411994 -0.43226742 -0.022870391 -0.5684604 -597.6261 0 1385700 -597.6261 -597.6261 0.003781799 0.0019015519 0.0054616777 0.0039821675 -597.6261 0 1385800 -597.6261 -597.6261 0.0018676564 0.0026680911 0.0013120579 0.0016228202 -597.6261 0 1385897 -597.6261 -597.6261 3.1507375e-08 3.5974001e-08 2.3389655e-08 3.5158468e-08 -597.6261 0 Loop time of 2.68864 on 1 procs for 779 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.595720653 -597.626097565 -597.626097565 Force two-norm initial, final = 4.94335 3.1847e-10 Force max component initial, final = 4.77266 6.89129e-11 Final line search alpha, max atom move = 1 6.89129e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9523 | 1.9523 | 1.9523 | 0.0 | 72.61 Neigh | 0.36322 | 0.36322 | 0.36322 | 0.0 | 13.51 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 4.87 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.03 Other | | 0.2411 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 197 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385897 -597.9435 -597.9435 -940.15635 202.21495 -190.32599 -2832.358 -597.9435 0 1385900 -597.94666 -597.94666 346.74513 -1318.3693 -246.78572 2605.3904 -597.94666 0 1386000 -597.97466 -597.97466 -31.743024 65.043814 -74.809211 -85.463676 -597.97466 0 1386100 -597.97496 -597.97496 0.050321126 3.8871424 -5.9036915 2.1675125 -597.97496 0 1386200 -597.97497 -597.97497 0.50584393 1.6510301 -2.1293233 1.995825 -597.97497 0 1386300 -597.97497 -597.97497 3.1841702 3.7053441 1.6451419 4.2020247 -597.97497 0 1386400 -597.97497 -597.97497 -0.28579598 -0.31382522 -0.24917919 -0.29438353 -597.97497 0 1386459 -597.97497 -597.97497 0.054947606 0.08564941 0.084275445 -0.0050820372 -597.97497 0 Loop time of 1.97281 on 1 procs for 562 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.943500139 -597.974974512 -597.974974512 Force two-norm initial, final = 4.97589 0.000341197 Force max component initial, final = 4.80417 0.000145194 Final line search alpha, max atom move = 1 0.000145194 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 62.34 Neigh | 0.49533 | 0.49533 | 0.49533 | 0.0 | 25.11 Comm | 0.060791 | 0.060791 | 0.060791 | 0.0 | 3.08 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.186 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 222 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386459 -598.2736 -598.2736 -876.0766 158.46959 -177.74213 -2608.9573 -598.2736 0 1386500 -598.29906 -598.29906 -142.88955 -112.47873 -323.77708 7.5871441 -598.29906 0 1386600 -598.30045 -598.30045 -23.248641 -21.930734 -29.619555 -18.195634 -598.30045 0 1386700 -598.30047 -598.30047 0.66441209 5.8729258 -1.8385551 -2.0411344 -598.30047 0 1386800 -598.30047 -598.30047 -1.2957737 -1.9276757 -0.076317412 -1.883328 -598.30047 0 1386900 -598.30048 -598.30048 -0.92195175 -0.84948506 -2.2042015 0.28783131 -598.30048 0 1387000 -598.30048 -598.30048 -0.10536623 -0.035372222 -0.24936408 -0.031362398 -598.30048 0 1387100 -598.30048 -598.30048 -0.079420062 -0.11066936 0.26335702 -0.39094785 -598.30048 0 1387200 -598.30048 -598.30048 -0.003854538 -0.041523054 -0.010257447 0.040216887 -598.30048 0 1387300 -598.30048 -598.30048 -0.073571398 -0.066317569 -0.0612324 -0.093164224 -598.30048 0 1387400 -598.30048 -598.30048 0.019640486 0.024637888 0.02056511 0.013718461 -598.30048 0 1387500 -598.30048 -598.30048 0.033941332 0.053624218 0.032906749 0.015293028 -598.30048 0 1387600 -598.30048 -598.30048 -0.0010421397 -0.00023887662 -0.0021065706 -0.00078097173 -598.30048 0 1387700 -598.30048 -598.30048 -3.7327069e-07 -4.7573601e-07 -2.912324e-06 2.2682479e-06 -598.30048 0 1387800 -598.30048 -598.30048 -2.2859788e-07 -1.3473423e-07 -5.0605907e-07 -4.5000349e-08 -598.30048 0 1387867 -598.30048 -598.30048 -3.4426289e-09 -2.2961121e-09 -5.4268816e-09 -2.6048929e-09 -598.30048 0 Loop time of 3.17494 on 1 procs for 1408 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.273602483 -598.300475531 -598.300475531 Force two-norm initial, final = 4.58195 3.13312e-11 Force max component initial, final = 4.4233 9.19788e-12 Final line search alpha, max atom move = 1 9.19788e-12 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5043 | 2.5043 | 2.5043 | 0.0 | 78.88 Neigh | 0.24402 | 0.24402 | 0.24402 | 0.0 | 7.69 Comm | 0.09463 | 0.09463 | 0.09463 | 0.0 | 2.98 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.05 Other | | 0.33 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 182 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387867 -598.53789 -598.53789 -705.12678 71.44407 -129.00871 -2057.8157 -598.53789 0 1387900 -598.55288 -598.55288 13.93304 117.11158 7.8016248 -83.114089 -598.55288 0 1388000 -598.55422 -598.55422 -26.20691 -0.86175183 -5.4824545 -72.276524 -598.55422 0 1388100 -598.55427 -598.55427 -2.8331771 -5.5750633 -10.323209 7.3987406 -598.55427 0 1388200 -598.55427 -598.55427 1.4117522 0.12093268 0.50869272 3.6056312 -598.55427 0 1388300 -598.55427 -598.55427 1.6179173 -0.57325514 4.6422943 0.78471261 -598.55427 0 1388400 -598.55427 -598.55427 0.0022589353 0.2797507 -0.1385439 -0.13443 -598.55427 0 1388500 -598.55427 -598.55427 0.20915798 0.19481581 -0.091678762 0.52433691 -598.55427 0 1388600 -598.55427 -598.55427 0.090926007 -0.013509415 0.094148662 0.19213877 -598.55427 0 1388700 -598.55427 -598.55427 0.013805926 -0.026556989 0.020787163 0.047187603 -598.55427 0 1388800 -598.55427 -598.55427 0.00033467396 0.0018765446 -0.0017020556 0.00082953293 -598.55427 0 1388900 -598.55427 -598.55427 3.3661358e-05 -1.1724282e-05 -3.9322762e-05 0.00015203112 -598.55427 0 1389000 -598.55427 -598.55427 -1.1350624e-06 -1.3973446e-06 -9.7068558e-07 -1.0371569e-06 -598.55427 0 1389008 -598.55427 -598.55427 -7.592039e-08 -1.326973e-07 -2.7699362e-08 -6.7364514e-08 -598.55427 0 Loop time of 3.89346 on 1 procs for 1141 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.537892039 -598.554273072 -598.554273072 Force two-norm initial, final = 3.60742 3.99138e-10 Force max component initial, final = 3.48751 2.24798e-10 Final line search alpha, max atom move = 1 2.24798e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.868 | 2.868 | 2.868 | 0.0 | 73.66 Neigh | 0.46678 | 0.46678 | 0.46678 | 0.0 | 11.99 Comm | 0.13156 | 0.13156 | 0.13156 | 0.0 | 3.38 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.04 Other | | 0.4253 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 220 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389008 -598.68018 -598.68018 -368.18106 -3.6443652 -32.868858 -1068.0299 -598.68018 0 1389100 -598.68449 -598.68449 16.076987 7.2984445 22.997243 17.935273 -598.68449 0 1389200 -598.68453 -598.68453 -0.4836494 -1.2071731 -0.12884543 -0.11492963 -598.68453 0 1389300 -598.68453 -598.68453 -2.4450413 -4.09628 -1.8861287 -1.3527152 -598.68453 0 1389400 -598.68453 -598.68453 0.063624859 0.067313569 0.086303996 0.03725701 -598.68453 0 1389500 -598.68453 -598.68453 -0.0065441341 -0.029015205 -0.0019919794 0.011374782 -598.68453 0 1389600 -598.68453 -598.68453 -0.0042716554 0.0072773075 -0.018877955 -0.0012143182 -598.68453 0 1389700 -598.68453 -598.68453 0.0016362835 0.00082505064 0.0030004293 0.0010833706 -598.68453 0 1389800 -598.68453 -598.68453 -1.4817778e-06 -1.9179105e-06 -1.3814194e-06 -1.1460034e-06 -598.68453 0 1389831 -598.68453 -598.68453 4.8324447e-08 -2.2338822e-07 -4.4387313e-08 4.1274888e-07 -598.68453 0 Loop time of 2.45188 on 1 procs for 823 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.680181139 -598.684532555 -598.684532555 Force two-norm initial, final = 1.87003 8.87569e-10 Force max component initial, final = 1.80952 6.9933e-10 Final line search alpha, max atom move = 1 6.9933e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8726 | 1.8726 | 1.8726 | 0.0 | 76.37 Neigh | 0.27136 | 0.27136 | 0.27136 | 0.0 | 11.07 Comm | 0.086708 | 0.086708 | 0.086708 | 0.0 | 3.54 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.04 Other | | 0.22 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389831 -598.66076 -598.66076 71.252926 -84.463863 92.324388 205.89825 -598.66076 0 1389900 -598.66092 -598.66092 0.54141304 3.0217804 -1.8466902 0.44914895 -598.66092 0 1390000 -598.66092 -598.66092 -0.14075835 -0.11402311 -0.23603271 -0.072219235 -598.66092 0 1390100 -598.66092 -598.66092 -0.14197484 -0.20843963 -0.057418043 -0.16006686 -598.66092 0 1390200 -598.66092 -598.66092 0.43550289 0.42907012 0.54010412 0.33733443 -598.66092 0 1390300 -598.66092 -598.66092 0.0015694235 0.0068402831 0.00047233372 -0.0026043464 -598.66092 0 1390400 -598.66092 -598.66092 0.0097310646 -0.00055018179 0.044872018 -0.015128642 -598.66092 0 1390500 -598.66092 -598.66092 0.00014999514 0.0005327858 -0.0010055766 0.00092277617 -598.66092 0 1390600 -598.66092 -598.66092 4.2960644e-06 6.7254526e-06 2.049969e-06 4.1127717e-06 -598.66092 0 1390643 -598.66092 -598.66092 -1.4789461e-07 -1.9172555e-07 -3.6562542e-07 1.1366712e-07 -598.66092 0 Loop time of 1.75067 on 1 procs for 812 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.66076422 -598.660919934 -598.660919934 Force two-norm initial, final = 0.417696 1.60845e-09 Force max component initial, final = 0.348793 6.19373e-10 Final line search alpha, max atom move = 1 6.19373e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 81.50 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 6.13 Comm | 0.048906 | 0.048906 | 0.048906 | 0.0 | 2.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.05 Other | | 0.1665 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390643 -598.48524 -598.48524 490.20637 -207.34446 207.1804 1470.7832 -598.48524 0 1390700 -598.49251 -598.49251 -133.11715 -125.40454 -211.10113 -62.845778 -598.49251 0 1390800 -598.49284 -598.49284 28.335327 19.901471 22.270117 42.834393 -598.49284 0 1390900 -598.49285 -598.49285 1.122856 0.53592687 -0.17548129 3.0081223 -598.49285 0 1391000 -598.49285 -598.49285 -0.83041067 -0.33794411 -0.94486299 -1.2084249 -598.49285 0 1391100 -598.49285 -598.49285 -0.44301159 -0.79778922 0.53364798 -1.0648935 -598.49285 0 1391200 -598.49285 -598.49285 -0.26214353 -0.27613386 -0.57681707 0.066520354 -598.49285 0 1391300 -598.49285 -598.49285 0.050975389 0.113775 0.091077451 -0.051926286 -598.49285 0 1391400 -598.49285 -598.49285 -0.011134991 -0.059129019 -0.00069433572 0.026418382 -598.49285 0 1391402 -598.49285 -598.49285 -0.0045584035 -0.0061161418 0.0034388479 -0.010997917 -598.49285 0 Loop time of 1.56747 on 1 procs for 759 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.485243048 -598.492852247 -598.492852247 Force two-norm initial, final = 2.62288 2.83109e-05 Force max component initial, final = 2.49159 1.86301e-05 Final line search alpha, max atom move = 1 1.86301e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 73.76 Neigh | 0.18188 | 0.18188 | 0.18188 | 0.0 | 11.60 Comm | 0.082368 | 0.082368 | 0.082368 | 0.0 | 5.25 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.146 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391402 -598.2038 -598.2038 843.13446 -258.19563 293.24495 2494.3541 -598.2038 0 1391500 -598.22383 -598.22383 -52.356783 -39.118704 -43.142865 -74.808779 -598.22383 0 1391600 -598.22405 -598.22405 -10.576661 -6.5984857 -17.959099 -7.1723969 -598.22405 0 1391700 -598.22406 -598.22406 -0.18926048 -0.71937799 -0.68082835 0.83242491 -598.22406 0 1391800 -598.22406 -598.22406 0.39329395 0.14619353 -0.49877199 1.5324603 -598.22406 0 1391900 -598.22406 -598.22406 -0.013192289 -0.011154336 -0.040108762 0.01168623 -598.22406 0 1392000 -598.22406 -598.22406 -0.001389055 -0.0012720009 -0.0003833826 -0.0025117817 -598.22406 0 1392070 -598.22406 -598.22406 0.00016266446 0.00026154565 0.0008137204 -0.00058727266 -598.22406 0 Loop time of 1.73332 on 1 procs for 668 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.203800442 -598.224058738 -598.224058738 Force two-norm initial, final = 4.41234 1.76858e-06 Force max component initial, final = 4.22636 1.37908e-06 Final line search alpha, max atom move = 1 1.37908e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2557 | 1.2557 | 1.2557 | 0.0 | 72.45 Neigh | 0.30598 | 0.30598 | 0.30598 | 0.0 | 17.65 Comm | 0.045074 | 0.045074 | 0.045074 | 0.0 | 2.60 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.04 Other | | 0.1257 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 171 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392070 -597.87725 -597.87725 1025.7171 -285.26882 336.21828 3026.2018 -597.87725 0 1392100 -597.9033 -597.9033 11.811354 -40.919419 -104.45398 180.80746 -597.9033 0 1392200 -597.90603 -597.90603 61.24477 20.67807 94.155283 68.900957 -597.90603 0 1392300 -597.90621 -597.90621 2.4855235 6.8421824 -2.0293316 2.6437197 -597.90621 0 1392400 -597.90622 -597.90622 -0.9895768 -0.12590497 -1.8418825 -1.0009429 -597.90622 0 1392500 -597.90622 -597.90622 0.0081192287 0.11729491 -0.057171773 -0.03576545 -597.90622 0 1392600 -597.90622 -597.90622 0.030516389 0.04127154 0.036861201 0.013416425 -597.90622 0 1392700 -597.90622 -597.90622 -0.010677793 0.0074865577 -0.02367854 -0.015841395 -597.90622 0 1392800 -597.90622 -597.90622 8.5478974e-06 -0.0038030061 0.0040634312 -0.00023478136 -597.90622 0 1392900 -597.90622 -597.90622 -1.5883425e-07 -3.2756725e-07 -3.807533e-07 2.318178e-07 -597.90622 0 1393000 -597.90622 -597.90622 1.9714146e-07 4.8999429e-07 9.5471088e-08 5.9589847e-09 -597.90622 0 1393078 -597.90622 -597.90622 -3.556481e-09 -4.3006563e-09 6.0666757e-09 -1.2435462e-08 -597.90622 0 Loop time of 3.01009 on 1 procs for 1008 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.877246366 -597.906219968 -597.906219968 Force two-norm initial, final = 5.34524 2.8421e-11 Force max component initial, final = 5.12913 2.10756e-11 Final line search alpha, max atom move = 1 2.10756e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1189 | 2.1189 | 2.1189 | 0.0 | 70.39 Neigh | 0.444 | 0.444 | 0.444 | 0.0 | 14.75 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 4.14 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.04 Other | | 0.3212 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 184 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393078 -597.55068 -597.55068 1037.0201 -345.90473 323.80425 3133.1608 -597.55068 0 1393100 -597.57796 -597.57796 -1001.8635 -1146.7573 -855.65764 -1003.1756 -597.57796 0 1393200 -597.58124 -597.58124 40.871976 7.671547 135.67847 -20.734094 -597.58124 0 1393300 -597.58142 -597.58142 -2.6641302 1.8555304 -8.4252457 -1.4226754 -597.58142 0 1393400 -597.58142 -597.58142 1.469771 1.2808091 0.54039018 2.5881138 -597.58142 0 1393500 -597.58142 -597.58142 0.045498025 -0.17575638 0.26777137 0.044479085 -597.58142 0 1393600 -597.58142 -597.58142 0.15071212 0.32083589 0.3825488 -0.25124833 -597.58142 0 1393700 -597.58142 -597.58142 0.011823654 -0.019698358 0.034607037 0.020562281 -597.58142 0 1393800 -597.58142 -597.58142 0.0021536628 0.0012192033 0.0029829021 0.0022588828 -597.58142 0 1393900 -597.58142 -597.58142 7.6702484e-06 7.4586767e-06 8.2337478e-06 7.3183208e-06 -597.58142 0 1394000 -597.58142 -597.58142 3.6352999e-08 1.4032366e-08 5.5125847e-08 3.9900785e-08 -597.58142 0 1394100 -597.58142 -597.58142 1.3709043e-07 2.2138078e-07 5.1807414e-08 1.380831e-07 -597.58142 0 1394153 -597.58142 -597.58142 3.3504308e-09 -2.6072697e-09 9.8838854e-09 2.7746766e-09 -597.58142 0 Loop time of 2.19817 on 1 procs for 1075 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.550676933 -597.581422402 -597.581422402 Force two-norm initial, final = 5.53928 1.95347e-11 Force max component initial, final = 5.3125 1.67646e-11 Final line search alpha, max atom move = 1 1.67646e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6676 | 1.6676 | 1.6676 | 0.0 | 75.86 Neigh | 0.2099 | 0.2099 | 0.2099 | 0.0 | 9.55 Comm | 0.067641 | 0.067641 | 0.067641 | 0.0 | 3.08 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.05 Other | | 0.2516 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394153 -597.24991 -597.24991 1003.6141 -310.24592 296.85201 3024.2362 -597.24991 0 1394200 -597.27651 -597.27651 42.999439 19.98738 67.827528 41.183407 -597.27651 0 1394300 -597.27761 -597.27761 -6.4603057 -23.196395 -12.772366 16.587844 -597.27761 0 1394400 -597.27763 -597.27763 -5.3491234 0.92295674 -35.088844 18.118517 -597.27763 0 1394500 -597.27763 -597.27763 -1.2913781 -0.57067968 0.20095943 -3.5044139 -597.27763 0 1394600 -597.27763 -597.27763 0.14780692 1.5101704 -0.82397885 -0.24277081 -597.27763 0 1394700 -597.27763 -597.27763 -0.12319672 -0.14848633 -0.05095087 -0.17015296 -597.27763 0 1394702 -597.27763 -597.27763 0.11053123 0.091205747 0.086797935 0.15359 -597.27763 0 Loop time of 1.746 on 1 procs for 549 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.24990919 -597.277633787 -597.277633787 Force two-norm initial, final = 5.33462 0.000353212 Force max component initial, final = 5.12992 0.00026052 Final line search alpha, max atom move = 1 0.00026052 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 64.37 Neigh | 0.40864 | 0.40864 | 0.40864 | 0.0 | 23.40 Comm | 0.08701 | 0.08701 | 0.08701 | 0.0 | 4.98 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.04 Other | | 0.1255 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 232 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394702 -596.98818 -596.98818 876.80486 -292.86446 256.55701 2666.722 -596.98818 0 1394800 -597.0098 -597.0098 -14.755679 -3.5535225 -18.722476 -21.991038 -597.0098 0 1394900 -597.01 -597.01 -1.6152981 -2.6307394 -1.6036298 -0.61152508 -597.01 0 1395000 -597.01 -597.01 -0.23259786 -0.062688256 -0.24957716 -0.38552817 -597.01 0 1395100 -597.01 -597.01 0.066081487 1.7955026 -0.66167671 -0.93558139 -597.01 0 1395200 -597.01 -597.01 -0.27746864 -0.51386865 -0.28643571 -0.032101556 -597.01 0 1395300 -597.01 -597.01 -0.061636168 0.23930918 -0.079839938 -0.34437775 -597.01 0 1395400 -597.01 -597.01 -0.10699826 -0.20186952 -0.003572831 -0.11555244 -597.01 0 1395500 -597.01 -597.01 0.069521759 0.10930041 0.095602566 0.0036622984 -597.01 0 1395600 -597.01 -597.01 0.01561497 0.021555452 0.022309648 0.0029798098 -597.01 0 1395641 -597.01 -597.01 -0.022623056 -0.061578792 0.037650242 -0.043940617 -597.01 0 Loop time of 3.05184 on 1 procs for 939 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.988181494 -597.010000966 -597.010000966 Force two-norm initial, final = 4.70785 0.00014575 Force max component initial, final = 4.52531 0.000104542 Final line search alpha, max atom move = 1 0.000104542 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2552 | 2.2552 | 2.2552 | 0.0 | 73.90 Neigh | 0.31616 | 0.31616 | 0.31616 | 0.0 | 10.36 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 3.70 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.04 Other | | 0.3661 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 165 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395641 -596.77043 -596.77043 736.50002 -248.67446 209.06797 2249.1066 -596.77043 0 1395700 -596.78555 -596.78555 -35.107123 -20.023407 -31.869379 -53.428583 -596.78555 0 1395800 -596.78597 -596.78597 -37.68806 -4.0778949 -36.766868 -72.219416 -596.78597 0 1395900 -596.78599 -596.78599 5.6117998 0.36263277 10.225213 6.247554 -596.78599 0 1396000 -596.78599 -596.78599 -0.0048049785 0.028280607 -0.035470787 -0.0072247553 -596.78599 0 1396100 -596.78599 -596.78599 -0.20758668 -0.26875556 -0.27672554 -0.077278927 -596.78599 0 1396200 -596.78599 -596.78599 -0.012582993 0.0054244769 -0.0026607327 -0.040512723 -596.78599 0 1396300 -596.78599 -596.78599 -0.022725233 -0.015680902 -0.023663008 -0.028831789 -596.78599 0 1396314 -596.78599 -596.78599 -0.052001925 -0.098437762 -0.080991119 0.023423107 -596.78599 0 Loop time of 1.39074 on 1 procs for 673 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.770427231 -596.785990094 -596.785990094 Force two-norm initial, final = 3.96878 0.000236512 Force max component initial, final = 3.81804 0.000167167 Final line search alpha, max atom move = 1 0.000167167 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 73.89 Neigh | 0.17558 | 0.17558 | 0.17558 | 0.0 | 12.62 Comm | 0.047042 | 0.047042 | 0.047042 | 0.0 | 3.38 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.05 Other | | 0.1396 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396314 -596.5987 -596.5987 581.94182 -200.95773 164.19531 1782.5879 -596.5987 0 1396400 -596.60844 -596.60844 -17.58323 -15.973777 15.552773 -52.328685 -596.60844 0 1396500 -596.60858 -596.60858 14.057614 15.477135 11.206521 15.489185 -596.60858 0 1396600 -596.60859 -596.60859 0.14133523 2.4369083 -0.61814889 -1.3947538 -596.60859 0 1396700 -596.60859 -596.60859 -0.040432524 -0.26177164 -0.022264642 0.16273871 -596.60859 0 1396800 -596.60859 -596.60859 -0.0016841841 0.010905175 -0.0026127129 -0.013345014 -596.60859 0 1396893 -596.60859 -596.60859 0.00090051044 0.00062740315 0.00089534221 0.001178786 -596.60859 0 Loop time of 1.14787 on 1 procs for 579 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.59870188 -596.608588819 -596.608588819 Force two-norm initial, final = 3.14581 3.22038e-06 Force max component initial, final = 3.02704 2.0017e-06 Final line search alpha, max atom move = 1 2.0017e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7281 | 0.7281 | 0.7281 | 0.0 | 63.43 Neigh | 0.22911 | 0.22911 | 0.22911 | 0.0 | 19.96 Comm | 0.051589 | 0.051589 | 0.051589 | 0.0 | 4.49 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.1384 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396893 -596.47319 -596.47319 422.0077 -165.02751 117.42613 1313.6245 -596.47319 0 1396900 -596.47665 -596.47665 18.988899 -22.866696 76.214371 3.6190217 -596.47665 0 1397000 -596.4785 -596.4785 8.9092028 7.2579741 8.9321876 10.537447 -596.4785 0 1397100 -596.47855 -596.47855 -0.59130561 0.32449048 -1.0649737 -1.0334336 -596.47855 0 1397200 -596.47855 -596.47855 -0.01931763 0.26545598 -0.21637463 -0.10703424 -596.47855 0 1397300 -596.47855 -596.47855 0.083772319 0.32727884 0.17098882 -0.2469507 -596.47855 0 1397400 -596.47855 -596.47855 0.0020493756 0.0036101692 0.00070097601 0.0018369815 -596.47855 0 1397500 -596.47855 -596.47855 5.255237e-06 2.5676894e-06 6.2216171e-06 6.9764044e-06 -596.47855 0 1397596 -596.47855 -596.47855 2.3002679e-09 -4.6929301e-09 1.8396104e-09 9.7541233e-09 -596.47855 0 Loop time of 1.46268 on 1 procs for 703 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.473189528 -596.478548909 -596.478548909 Force two-norm initial, final = 2.31986 2.03983e-11 Force max component initial, final = 2.23127 1.65679e-11 Final line search alpha, max atom move = 1 1.65679e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 76.48 Neigh | 0.16382 | 0.16382 | 0.16382 | 0.0 | 11.20 Comm | 0.045969 | 0.045969 | 0.045969 | 0.0 | 3.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1333 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397596 -596.3938 -596.3938 272.00673 -99.886306 79.38129 836.52522 -596.3938 0 1397600 -596.39421 -596.39421 -520.43017 -844.20905 -876.1197 159.03824 -596.39421 0 1397700 -596.39597 -596.39597 -1.4401131 -3.5296743 -5.0786741 4.2880092 -596.39597 0 1397800 -596.396 -596.396 4.2970212 -1.7324145 4.2386707 10.384807 -596.396 0 1397900 -596.396 -596.396 0.83789665 2.3391342 0.1230715 0.051484198 -596.396 0 1398000 -596.396 -596.396 -0.0030861237 0.041592369 -0.083788168 0.032937428 -596.396 0 1398100 -596.396 -596.396 0.005950616 -0.025478387 -0.023912887 0.067243121 -596.396 0 1398200 -596.396 -596.396 -0.0033349488 -0.010567935 0.055318809 -0.05475572 -596.396 0 1398300 -596.396 -596.396 0.028433985 -0.043783123 0.50701428 -0.3779292 -596.396 0 1398400 -596.396 -596.396 -0.0055131958 -0.021832012 0.021858581 -0.016566157 -596.396 0 1398497 -596.396 -596.396 4.9924869e-05 -3.1747689e-05 0.00021653341 -3.5011119e-05 -596.396 0 Loop time of 2.94506 on 1 procs for 901 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.393802736 -596.395996502 -596.395996502 Force two-norm initial, final = 1.47645 7.42044e-07 Force max component initial, final = 1.42116 3.67907e-07 Final line search alpha, max atom move = 1 3.67907e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2373 | 2.2373 | 2.2373 | 0.0 | 75.97 Neigh | 0.28062 | 0.28062 | 0.28062 | 0.0 | 9.53 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 3.85 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.04 Other | | 0.3125 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398497 -596.35987 -596.35987 125.73286 -23.6511 38.798742 362.05094 -596.35987 0 1398500 -596.35991 -596.35991 107.40803 63.791584 50.289625 208.14288 -596.35991 0 1398600 -596.36028 -596.36028 -7.9149091 -26.204392 4.0893743 -1.6297092 -596.36028 0 1398700 -596.36029 -596.36029 -1.1034805 -0.82631386 -0.56842429 -1.9157033 -596.36029 0 1398800 -596.36029 -596.36029 -0.21975401 -0.59705363 -0.1013584 0.039149987 -596.36029 0 1398900 -596.36029 -596.36029 -0.14017963 0.29634658 -0.44181258 -0.2750729 -596.36029 0 1399000 -596.36029 -596.36029 -0.027282227 -0.0070391782 -0.052579307 -0.022228194 -596.36029 0 1399100 -596.36029 -596.36029 -0.00018366548 7.6346778e-05 -0.00074203768 0.00011469446 -596.36029 0 1399200 -596.36029 -596.36029 -4.1908361e-06 -1.3167573e-06 -1.3705874e-05 2.4501225e-06 -596.36029 0 1399297 -596.36029 -596.36029 -1.2287898e-08 -1.06175e-08 -2.6334872e-08 8.8677772e-11 -596.36029 0 Loop time of 2.45626 on 1 procs for 800 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.359869877 -596.360287681 -596.360287681 Force two-norm initial, final = 0.636719 5.31696e-11 Force max component initial, final = 0.615161 4.4748e-11 Final line search alpha, max atom move = 1 4.4748e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9253 | 1.9253 | 1.9253 | 0.0 | 78.38 Neigh | 0.2166 | 0.2166 | 0.2166 | 0.0 | 8.82 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 4.23 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.04 Other | | 0.2094 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399297 -596.37132 -596.37132 -42.498203 2.1578668 -12.190442 -117.46203 -596.37132 0 1399300 -596.37132 -596.37132 16.165825 -25.684787 -4.3776445 78.559906 -596.37132 0 1399400 -596.37136 -596.37136 -0.32081477 -0.024523528 -0.62204208 -0.31587869 -596.37136 0 1399500 -596.37136 -596.37136 0.088491253 -0.34880343 0.16866172 0.44561547 -596.37136 0 1399600 -596.37136 -596.37136 0.087303583 0.010678238 -0.078201898 0.32943441 -596.37136 0 1399700 -596.37136 -596.37136 -0.00089049606 0.001892186 0.010292415 -0.014856089 -596.37136 0 1399800 -596.37136 -596.37136 2.8700421e-05 -9.7716201e-05 0.00012119014 6.262732e-05 -596.37136 0 1399883 -596.37136 -596.37136 -7.9015338e-06 -4.5198195e-05 2.314185e-05 -1.6482566e-06 -596.37136 0 Loop time of 1.0951 on 1 procs for 586 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.371316783 -596.371356063 -596.371356063 Force two-norm initial, final = 0.205214 8.84604e-08 Force max component initial, final = 0.199591 7.67992e-08 Final line search alpha, max atom move = 1 7.67992e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8845 | 0.8845 | 0.8845 | 0.0 | 80.77 Neigh | 0.058213 | 0.058213 | 0.058213 | 0.0 | 5.32 Comm | 0.046521 | 0.046521 | 0.046521 | 0.0 | 4.25 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.07 Other | | 0.105 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399883 -596.42815 -596.42815 -172.55618 78.6015 -48.296084 -547.97397 -596.42815 0 1399900 -596.42902 -596.42902 13.374887 82.408937 -87.401574 45.117297 -596.42902 0 1400000 -596.42916 -596.42916 4.8814791 10.98704 3.7965908 -0.13919378 -596.42916 0 1400100 -596.42916 -596.42916 0.099893539 0.085491218 0.1636792 0.050510204 -596.42916 0 1400200 -596.42916 -596.42916 -0.0475482 -0.037368342 0.012886682 -0.11816294 -596.42916 0 1400277 -596.42916 -596.42916 -0.015552053 -0.023038059 0.0017300068 -0.025348108 -596.42916 0 Loop time of 0.778951 on 1 procs for 394 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.428148879 -596.42916222 -596.42916222 Force two-norm initial, final = 0.970186 0.000107437 Force max component initial, final = 0.931098 4.30708e-05 Final line search alpha, max atom move = 1 4.30708e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55061 | 0.55061 | 0.55061 | 0.0 | 70.69 Neigh | 0.11674 | 0.11674 | 0.11674 | 0.0 | 14.99 Comm | 0.031004 | 0.031004 | 0.031004 | 0.0 | 3.98 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.08 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400277 -596.53069 -596.53069 -324.4151 119.79773 -96.503177 -996.53986 -596.53069 0 1400300 -596.53362 -596.53362 -38.555347 115.96781 -232.643 1.0091468 -596.53362 0 1400400 -596.53402 -596.53402 5.5804369 19.034319 -0.058855946 -2.2341524 -596.53402 0 1400500 -596.53403 -596.53403 -0.9594379 1.9557146 -3.2239009 -1.6101274 -596.53403 0 1400600 -596.53403 -596.53403 -0.65341788 -0.52998407 -2.0247785 0.59450895 -596.53403 0 1400700 -596.53403 -596.53403 -0.074672843 -0.10328693 -0.065000299 -0.055731296 -596.53403 0 1400800 -596.53403 -596.53403 -0.0077858228 -0.017597224 -0.0042797406 -0.0014805043 -596.53403 0 1400868 -596.53403 -596.53403 -0.001496061 -0.0022807389 -0.0015515205 -0.00065592367 -596.53403 0 Loop time of 1.7334 on 1 procs for 591 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.530686894 -596.534031156 -596.534031156 Force two-norm initial, final = 1.75932 4.82783e-06 Force max component initial, final = 1.69314 3.87434e-06 Final line search alpha, max atom move = 1 3.87434e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 74.29 Neigh | 0.24698 | 0.24698 | 0.24698 | 0.0 | 14.25 Comm | 0.080428 | 0.080428 | 0.080428 | 0.0 | 4.64 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.04 Other | | 0.1174 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400868 -596.67922 -596.67922 -460.27757 160.71485 -126.94658 -1414.601 -596.67922 0 1400900 -596.6855 -596.6855 38.621297 105.39341 -62.781703 73.252187 -596.6855 0 1401000 -596.68611 -596.68611 -3.2402225 -2.2034473 -8.7101644 1.1929441 -596.68611 0 1401100 -596.68614 -596.68614 -0.39271807 -0.41569444 -1.0349497 0.27248992 -596.68614 0 1401200 -596.68614 -596.68614 1.8947839 1.3289245 3.9063033 0.44912397 -596.68614 0 1401300 -596.68614 -596.68614 -0.093677919 -0.038717349 -0.16355514 -0.078761271 -596.68614 0 1401400 -596.68614 -596.68614 -0.011203174 -0.032550703 0.0036880331 -0.004746852 -596.68614 0 1401500 -596.68614 -596.68614 -0.014472343 -0.032245595 -0.0027040619 -0.0084673737 -596.68614 0 1401600 -596.68614 -596.68614 -4.3124582e-07 0.00037095088 -0.00031036818 -6.1876436e-05 -596.68614 0 1401700 -596.68614 -596.68614 3.4865641e-08 5.461033e-08 4.9873015e-08 1.1357898e-10 -596.68614 0 1401768 -596.68614 -596.68614 1.058088e-09 -3.0475858e-09 -1.2234737e-09 7.4453235e-09 -596.68614 0 Loop time of 3.02836 on 1 procs for 900 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.679220499 -596.686142834 -596.686142834 Force two-norm initial, final = 2.49453 1.7119e-11 Force max component initial, final = 2.40306 1.26479e-11 Final line search alpha, max atom move = 1 1.26479e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3093 | 2.3093 | 2.3093 | 0.0 | 76.26 Neigh | 0.29474 | 0.29474 | 0.29474 | 0.0 | 9.73 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 4.31 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.03 Other | | 0.2926 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401768 -596.87401 -596.87401 -590.28206 189.89439 -164.30649 -1796.4341 -596.87401 0 1401800 -596.88446 -596.88446 73.200258 142.06092 74.70186 2.8379983 -596.88446 0 1401900 -596.88543 -596.88543 -2.6366802 0.59080301 -3.5063152 -4.9945284 -596.88543 0 1402000 -596.8855 -596.8855 1.6038141 1.8090518 1.720454 1.2819364 -596.8855 0 1402100 -596.8855 -596.8855 0.2263331 -2.1386927 1.1015102 1.7161817 -596.8855 0 1402200 -596.8855 -596.8855 -0.0079315162 -0.023229094 -0.071285531 0.070720077 -596.8855 0 1402300 -596.8855 -596.8855 -0.00021866222 0.009131992 -0.0030960255 -0.0066919531 -596.8855 0 1402351 -596.8855 -596.8855 -0.00079134818 -0.0029816916 0.0036043054 -0.0029966583 -596.8855 0 Loop time of 1.89259 on 1 procs for 583 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.874009288 -596.885497968 -596.885497968 Force two-norm initial, final = 3.16727 1.11351e-05 Force max component initial, final = 3.05101 6.11986e-06 Final line search alpha, max atom move = 1 6.11986e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 68.99 Neigh | 0.32119 | 0.32119 | 0.32119 | 0.0 | 16.97 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 5.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.04 Other | | 0.1536 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 145 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402351 -597.11375 -597.11375 -701.36734 234.84168 -195.9294 -2143.0143 -597.11375 0 1402400 -597.12991 -597.12991 15.755948 188.1416 3.4898754 -144.36363 -597.12991 0 1402500 -597.13054 -597.13054 -78.148095 -60.277238 -61.882666 -112.28438 -597.13054 0 1402600 -597.13057 -597.13057 4.3933967 19.26872 9.6332178 -15.721747 -597.13057 0 1402692 -597.13057 -597.13057 0.070231664 0.057809163 0.060846496 0.092039334 -597.13057 0 Loop time of 0.926021 on 1 procs for 341 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.113745591 -597.130573429 -597.130573429 Force two-norm initial, final = 3.78098 0.00036413 Force max component initial, final = 3.63859 0.000156275 Final line search alpha, max atom move = 1 0.000156275 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55308 | 0.55308 | 0.55308 | 0.0 | 59.73 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 26.96 Comm | 0.045858 | 0.045858 | 0.045858 | 0.0 | 4.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.05 Other | | 0.07688 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402692 -597.39417 -597.39417 -796.86402 260.3777 -222.80829 -2428.1615 -597.39417 0 1402700 -597.40936 -597.40936 -43.910838 -826.01799 277.24619 417.03928 -597.40936 0 1402800 -597.41604 -597.41604 -33.294265 -23.416324 -33.010566 -43.455906 -597.41604 0 1402900 -597.41629 -597.41629 11.819165 13.893181 15.141823 6.4224914 -597.41629 0 1403000 -597.41629 -597.41629 -1.1523769 2.6281315 -1.5468598 -4.5384023 -597.41629 0 1403100 -597.4163 -597.4163 -0.23203568 -0.31572474 -0.60779054 0.22740823 -597.4163 0 1403200 -597.4163 -597.4163 0.14310199 0.1087845 0.14852152 0.17199995 -597.4163 0 1403300 -597.4163 -597.4163 0.26134857 0.15462244 0.2255639 0.40385935 -597.4163 0 1403400 -597.4163 -597.4163 -0.00092805758 0.010673392 -0.0012075257 -0.012250039 -597.4163 0 1403500 -597.4163 -597.4163 -0.0022590723 -0.0034437663 0.00018518777 -0.0035186383 -597.4163 0 1403510 -597.4163 -597.4163 -0.003263633 0.00098001043 -0.0064167017 -0.0043542078 -597.4163 0 Loop time of 1.66845 on 1 procs for 818 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.394173779 -597.416295235 -597.416295235 Force two-norm initial, final = 4.2845 1.382e-05 Force max component initial, final = 4.12132 1.08874e-05 Final line search alpha, max atom move = 1 1.08874e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 74.79 Neigh | 0.20557 | 0.20557 | 0.20557 | 0.0 | 12.32 Comm | 0.058142 | 0.058142 | 0.058142 | 0.0 | 3.48 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1557 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403510 -597.70585 -597.70585 -880.5311 265.48656 -250.32085 -2656.759 -597.70585 0 1403600 -597.7317 -597.7317 22.465686 38.492806 10.486561 18.41769 -597.7317 0 1403700 -597.73233 -597.73233 -1.7737932 -1.5308231 17.25825 -21.048806 -597.73233 0 1403800 -597.73233 -597.73233 -0.027743067 0.8188405 -1.1571744 0.2551047 -597.73233 0 1403900 -597.73233 -597.73233 0.012976671 1.0283109 -0.64551094 -0.3438699 -597.73233 0 1404000 -597.73233 -597.73233 -0.0045211812 -0.011756565 -0.042170769 0.040363791 -597.73233 0 1404100 -597.73233 -597.73233 -0.035697223 -0.025166959 0.069218243 -0.15114295 -597.73233 0 1404200 -597.73233 -597.73233 0.0031081944 0.0033348536 0.0047869428 0.0012027868 -597.73233 0 1404300 -597.73233 -597.73233 8.5822475e-08 1.4277593e-06 -1.1064948e-06 -6.3797033e-08 -597.73233 0 1404346 -597.73233 -597.73233 1.8299885e-08 1.111405e-08 4.160276e-08 2.1828454e-09 -597.73233 0 Loop time of 2.81877 on 1 procs for 836 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.705849034 -597.732334926 -597.732334926 Force two-norm initial, final = 4.68298 9.67011e-11 Force max component initial, final = 4.50759 7.05604e-11 Final line search alpha, max atom move = 1 7.05604e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9931 | 1.9931 | 1.9931 | 0.0 | 70.71 Neigh | 0.43513 | 0.43513 | 0.43513 | 0.0 | 15.44 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 4.78 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.2546 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404346 -598.03066 -598.03066 -899.08001 255.1484 -280.68017 -2671.7083 -598.03066 0 1404400 -598.0571 -598.0571 133.47971 219.16709 44.74781 136.52423 -598.0571 0 1404500 -598.05814 -598.05814 24.25673 54.48812 41.998448 -23.716377 -598.05814 0 1404600 -598.05815 -598.05815 -0.20784737 -1.4264392 0.58053468 0.22236238 -598.05815 0 1404700 -598.05815 -598.05815 3.0101028 1.3953882 1.4312511 6.2036691 -598.05815 0 1404800 -598.05815 -598.05815 -0.050359293 -0.070025012 0.027897603 -0.10895047 -598.05815 0 1404900 -598.05815 -598.05815 0.00028315719 0.0015519849 0.002972879 -0.0036753924 -598.05815 0 1405000 -598.05815 -598.05815 -0.0001561385 -6.3429711e-05 -0.00031440942 -9.0576379e-05 -598.05815 0 1405063 -598.05815 -598.05815 -9.5338859e-08 -3.3495925e-07 1.0461841e-07 -5.5675748e-08 -598.05815 0 Loop time of 2.12146 on 1 procs for 717 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.030655435 -598.058154837 -598.058154837 Force two-norm initial, final = 4.71465 2.40155e-08 Force max component initial, final = 4.53109 4.6251e-09 Final line search alpha, max atom move = 1 4.6251e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 68.29 Neigh | 0.36425 | 0.36425 | 0.36425 | 0.0 | 17.17 Comm | 0.0935 | 0.0935 | 0.0935 | 0.0 | 4.41 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.2141 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 186 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405063 -598.33616 -598.33616 -822.94489 239.29888 -275.33192 -2432.8016 -598.33616 0 1405100 -598.35784 -598.35784 -34.807615 -42.491786 -35.371169 -26.559889 -598.35784 0 1405200 -598.35931 -598.35931 -73.553242 11.63987 -105.98754 -126.31206 -598.35931 0 1405300 -598.35933 -598.35933 -0.67558165 -0.060910959 0.21946191 -2.1852959 -598.35933 0 1405400 -598.35933 -598.35933 0.42205619 0.45338967 0.40287791 0.40990099 -598.35933 0 1405500 -598.35933 -598.35933 -0.077107624 -0.042198416 -0.10130442 -0.087820036 -598.35933 0 1405600 -598.35933 -598.35933 -0.0048812909 0.0092990831 -0.044201959 0.020259003 -598.35933 0 1405700 -598.35933 -598.35933 0.10346939 0.077558556 0.090240228 0.1426094 -598.35933 0 1405800 -598.35933 -598.35933 0.007487551 -0.044282556 -0.013057847 0.079803057 -598.35933 0 1405900 -598.35933 -598.35933 0.0027157634 0.0056856527 0.0010579189 0.0014037187 -598.35933 0 1406000 -598.35933 -598.35933 2.0725601e-05 0.00018277986 -0.00011702854 -3.5745219e-06 -598.35933 0 1406008 -598.35933 -598.35933 4.4402305e-05 2.8294708e-05 4.2878652e-05 6.2033555e-05 -598.35933 0 Loop time of 2.35644 on 1 procs for 945 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.336162258 -598.359329409 -598.359329409 Force two-norm initial, final = 4.29994 2.20598e-07 Force max component initial, final = 4.12422 1.0517e-07 Final line search alpha, max atom move = 1 1.0517e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8053 | 1.8053 | 1.8053 | 0.0 | 76.61 Neigh | 0.21374 | 0.21374 | 0.21374 | 0.0 | 9.07 Comm | 0.1033 | 0.1033 | 0.1033 | 0.0 | 4.38 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.2329 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406008 -598.57463 -598.57463 -624.97319 199.42746 -232.52072 -1841.8263 -598.57463 0 1406100 -598.58777 -598.58777 -6.5631255 -11.276431 -12.759717 4.3467719 -598.58777 0 1406200 -598.58795 -598.58795 -0.29059466 -0.70221078 0.48452984 -0.65410304 -598.58795 0 1406300 -598.58795 -598.58795 -0.063663922 0.51129971 -0.81679077 0.1144993 -598.58795 0 1406400 -598.58795 -598.58795 -0.20826517 -0.13808913 -0.43296678 -0.053739589 -598.58795 0 1406500 -598.58795 -598.58795 -0.023562913 -0.17471121 -0.027907578 0.13193004 -598.58795 0 1406600 -598.58795 -598.58795 0.0057227615 0.0057931131 0.010407357 0.00096781426 -598.58795 0 1406625 -598.58795 -598.58795 0.0049811116 0.009818249 0.01873872 -0.013613635 -598.58795 0 Loop time of 1.08509 on 1 procs for 617 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.574632549 -598.587954772 -598.587954772 Force two-norm initial, final = 3.26522 4.43324e-05 Force max component initial, final = 3.12122 3.17492e-05 Final line search alpha, max atom move = 1 3.17492e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81768 | 0.81768 | 0.81768 | 0.0 | 75.36 Neigh | 0.11944 | 0.11944 | 0.11944 | 0.0 | 11.01 Comm | 0.040074 | 0.040074 | 0.040074 | 0.0 | 3.69 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.1071 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406625 -598.68985 -598.68985 -294.11383 135.01044 -147.28069 -870.07124 -598.68985 0 1406700 -598.69267 -598.69267 14.464674 28.528591 17.530541 -2.6651103 -598.69267 0 1406800 -598.69274 -598.69274 -0.69816301 0.58003153 -1.2089732 -1.4655473 -598.69274 0 1406900 -598.69274 -598.69274 0.029371108 0.27449297 -0.72907896 0.54269931 -598.69274 0 1407000 -598.69274 -598.69274 0.4200705 2.0447024 -0.26228721 -0.52220374 -598.69274 0 1407100 -598.69274 -598.69274 -0.034247889 -0.077180321 0.056165277 -0.081728623 -598.69274 0 1407200 -598.69274 -598.69274 0.0015877109 -0.0021479601 0.0021973345 0.0047137582 -598.69274 0 1407258 -598.69274 -598.69274 -0.0016518574 -0.0024783598 -0.0037301829 0.0012529705 -598.69274 0 Loop time of 1.29113 on 1 procs for 633 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.689853402 -598.692742721 -598.692742721 Force two-norm initial, final = 1.55995 1.12253e-05 Force max component initial, final = 1.47406 6.31918e-06 Final line search alpha, max atom move = 1 6.31918e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9148 | 0.9148 | 0.9148 | 0.0 | 70.85 Neigh | 0.20377 | 0.20377 | 0.20377 | 0.0 | 15.78 Comm | 0.042153 | 0.042153 | 0.042153 | 0.0 | 3.26 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1296 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407258 -598.64273 -598.64273 145.38795 54.399064 -32.113301 413.87808 -598.64273 0 1407300 -598.6433 -598.6433 -22.943795 -17.544146 8.6032176 -59.890456 -598.6433 0 1407400 -598.64334 -598.64334 3.6920403 0.29404622 2.7185569 8.0635178 -598.64334 0 1407500 -598.64334 -598.64334 -1.4834177 -0.41752247 -2.0468556 -1.9858751 -598.64334 0 1407600 -598.64334 -598.64334 -0.10919699 -0.045471968 -0.12787624 -0.15424277 -598.64334 0 1407700 -598.64334 -598.64334 0.0090074005 0.0069293888 0.01245955 0.0076332627 -598.64334 0 1407800 -598.64334 -598.64334 5.9078836e-05 -0.00013360306 0.00044285078 -0.00013201121 -598.64334 0 1407900 -598.64334 -598.64334 -8.2418848e-07 -3.3567726e-08 1.576713e-06 -4.0157108e-06 -598.64334 0 1408000 -598.64334 -598.64334 1.4942784e-07 2.68572e-07 5.7733066e-08 1.2197845e-07 -598.64334 0 1408025 -598.64334 -598.64334 4.1576547e-08 4.6755323e-08 4.0844928e-08 3.7129389e-08 -598.64334 0 Loop time of 1.44497 on 1 procs for 767 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.642728284 -598.643344362 -598.643344362 Force two-norm initial, final = 0.732097 1.52251e-10 Force max component initial, final = 0.701105 7.92079e-11 Final line search alpha, max atom move = 1 7.92079e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 78.63 Neigh | 0.093144 | 0.093144 | 0.093144 | 0.0 | 6.45 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 5.41 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1365 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408025 -598.4397 -598.4397 594.97907 -28.226063 92.785469 1720.3778 -598.4397 0 1408100 -598.44958 -598.44958 -4.8313062 -8.164169 -17.046343 10.716593 -598.44958 0 1408200 -598.44981 -598.44981 -10.899725 0.37180929 -3.1825137 -29.88847 -598.44981 0 1408300 -598.44982 -598.44982 -0.91861679 -1.3396548 -0.31350537 -1.1026902 -598.44982 0 1408400 -598.44982 -598.44982 0.048334659 -0.78424214 1.3100092 -0.38076305 -598.44982 0 1408500 -598.44982 -598.44982 0.023518027 -0.075460055 -0.029532639 0.17554678 -598.44982 0 1408600 -598.44982 -598.44982 0.36420726 0.96135851 0.90234899 -0.77108573 -598.44982 0 1408700 -598.44982 -598.44982 -0.0053322081 0.018424814 0.00539401 -0.039815449 -598.44982 0 1408800 -598.44982 -598.44982 -1.0659553e-06 -1.9783213e-05 2.0814105e-05 -4.2287577e-06 -598.44982 0 1408900 -598.44982 -598.44982 7.8796047e-08 1.1091992e-07 -2.4932416e-08 1.5040064e-07 -598.44982 0 1408939 -598.44982 -598.44982 3.5993924e-08 3.9959946e-08 2.9962177e-08 3.8059649e-08 -598.44982 0 Loop time of 1.6752 on 1 procs for 914 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.439695263 -598.449817155 -598.449817155 Force two-norm initial, final = 3.01496 1.74587e-10 Force max component initial, final = 2.91446 6.77164e-11 Final line search alpha, max atom move = 1 6.77164e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 75.27 Neigh | 0.19871 | 0.19871 | 0.19871 | 0.0 | 11.86 Comm | 0.061061 | 0.061061 | 0.061061 | 0.0 | 3.64 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.06 Other | | 0.1533 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 192 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408939 -598.13166 -598.13166 924.97338 -146.16209 186.60822 2734.474 -598.13166 0 1409000 -598.15492 -598.15492 44.114926 184.33342 80.506214 -132.49485 -598.15492 0 1409100 -598.1558 -598.1558 45.537902 88.745164 11.771134 36.097407 -598.1558 0 1409200 -598.15585 -598.15585 -0.47289812 -0.6860371 -0.4129681 -0.31968917 -598.15585 0 1409300 -598.15585 -598.15585 0.52854411 0.63702991 0.73717319 0.21142924 -598.15585 0 1409400 -598.15585 -598.15585 0.044873786 -0.036417069 0.064242287 0.10679614 -598.15585 0 1409500 -598.15585 -598.15585 0.028909277 -0.069035281 -0.047436957 0.20320007 -598.15585 0 1409531 -598.15585 -598.15585 -0.0059708432 -0.00091392928 -0.011090127 -0.0059084734 -598.15585 0 Loop time of 1.16275 on 1 procs for 592 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.131658574 -598.155850462 -598.155850462 Force two-norm initial, final = 4.80003 2.22808e-05 Force max component initial, final = 4.63346 1.87972e-05 Final line search alpha, max atom move = 1 1.87972e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83845 | 0.83845 | 0.83845 | 0.0 | 72.11 Neigh | 0.18941 | 0.18941 | 0.18941 | 0.0 | 16.29 Comm | 0.043566 | 0.043566 | 0.043566 | 0.0 | 3.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.09054 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 187 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409531 -597.78017 -597.78017 1107.3711 -196.18929 234.39298 3283.9096 -597.78017 0 1409600 -597.81343 -597.81343 -403.36805 -279.90179 -750.1607 -180.04168 -597.81343 0 1409700 -597.81388 -597.81388 1.9107348 4.4075657 0.70051034 0.62412828 -597.81388 0 1409800 -597.8139 -597.8139 0.12604869 -0.045630322 0.49540692 -0.071630526 -597.8139 0 1409900 -597.81391 -597.81391 -0.4480404 0.14045956 -0.728934 -0.75564677 -597.81391 0 1410000 -597.81391 -597.81391 -0.022786983 0.55658369 -0.45423105 -0.17071359 -597.81391 0 1410100 -597.81391 -597.81391 0.082867621 -0.088550183 0.35941363 -0.022260585 -597.81391 0 1410200 -597.81391 -597.81391 0.44915368 0.70019007 0.4270309 0.22024007 -597.81391 0 1410300 -597.81391 -597.81391 0.0018443024 -0.0484216 -0.038548856 0.092503362 -597.81391 0 1410400 -597.81391 -597.81391 0.0031926873 0.0061270212 0.0088708209 -0.0054197801 -597.81391 0 1410497 -597.81391 -597.81391 -1.9006306e-06 1.663537e-06 -6.7661423e-08 -7.2977673e-06 -597.81391 0 Loop time of 2.24085 on 1 procs for 966 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.780169428 -597.813906995 -597.813906995 Force two-norm initial, final = 5.76679 1.36176e-08 Force max component initial, final = 5.56639 1.23692e-08 Final line search alpha, max atom move = 1 1.23692e-08 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 75.38 Neigh | 0.24229 | 0.24229 | 0.24229 | 0.0 | 10.81 Comm | 0.080137 | 0.080137 | 0.080137 | 0.0 | 3.58 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.2279 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410497 -597.43054 -597.43054 1136.3383 -253.76324 248.22681 3414.5513 -597.43054 0 1410500 -597.43425 -597.43425 1129.7419 618.38836 365.58127 2405.256 -597.43425 0 1410600 -597.46599 -597.46599 -26.725033 -84.539219 -38.627993 42.992115 -597.46599 0 1410700 -597.4663 -597.4663 0.45939887 5.9713693 0.64027613 -5.2334489 -597.4663 0 1410800 -597.46631 -597.46631 -2.0615034 -0.68103191 -3.5557626 -1.9477157 -597.46631 0 1410900 -597.46631 -597.46631 0.87140267 4.8181142 1.031454 -3.2353602 -597.46631 0 1411000 -597.46631 -597.46631 0.046117297 0.21334607 -0.054609717 -0.020384461 -597.46631 0 1411100 -597.46631 -597.46631 0.047330742 0.49610921 -0.38260501 0.028488029 -597.46631 0 1411200 -597.46631 -597.46631 0.021157939 0.060843859 0.015096353 -0.012466396 -597.46631 0 1411300 -597.46631 -597.46631 0.00041467593 -0.0012373875 0.00025453463 0.0022268807 -597.46631 0 1411400 -597.46631 -597.46631 -1.0279512e-05 -8.5677531e-05 0.00076305023 -0.00070821124 -597.46631 0 1411500 -597.46631 -597.46631 -2.4769619e-05 -2.2907761e-05 -9.5664931e-05 4.4263834e-05 -597.46631 0 1411600 -597.46631 -597.46631 2.9418439e-08 1.3702845e-07 1.3537422e-07 -1.8414735e-07 -597.46631 0 1411655 -597.46631 -597.46631 2.7049201e-08 4.1806514e-08 9.5887496e-10 3.8382213e-08 -597.46631 0 Loop time of 2.69602 on 1 procs for 1158 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.430537257 -597.466307639 -597.466307639 Force two-norm initial, final = 6.00118 9.66043e-11 Force max component initial, final = 5.79029 7.09345e-11 Final line search alpha, max atom move = 1 7.09345e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0811 | 2.0811 | 2.0811 | 0.0 | 77.19 Neigh | 0.29128 | 0.29128 | 0.29128 | 0.0 | 10.80 Comm | 0.071691 | 0.071691 | 0.071691 | 0.0 | 2.66 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.64 Other | | 0.2343 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411655 -597.64036 -597.64036 -526.1947 -110.39642 104.40941 -1572.5971 -597.64036 0 1411700 -597.6489 -597.6489 34.450234 68.644007 23.530948 11.175748 -597.6489 0 1411800 -597.64936 -597.64936 -1.6147462 -0.93714953 13.154062 -17.061151 -597.64936 0 1411900 -597.64937 -597.64937 -1.032875 -0.68902789 -1.4287703 -0.98082693 -597.64937 0 1412000 -597.64937 -597.64937 0.02135947 -0.1011258 -0.061438303 0.22664251 -597.64937 0 1412100 -597.64937 -597.64937 -0.013966991 0.23014244 -0.18081005 -0.091233358 -597.64937 0 1412125 -597.64937 -597.64937 0.06493902 0.03964451 0.087719793 0.067452758 -597.64937 0 Loop time of 1.62379 on 1 procs for 470 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.640360326 -597.649367552 -597.649367552 Force two-norm initial, final = 2.76134 0.000236636 Force max component initial, final = 2.66796 0.000148779 Final line search alpha, max atom move = 1 0.000148779 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.13 | 1.13 | 1.13 | 0.0 | 69.59 Neigh | 0.31528 | 0.31528 | 0.31528 | 0.0 | 19.42 Comm | 0.06219 | 0.06219 | 0.06219 | 0.0 | 3.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.03 Other | | 0.1157 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412125 -597.29858 -597.29858 1031.9577 -330.17756 285.40099 3140.6497 -597.29858 0 1412200 -597.32844 -597.32844 -1.6389899 -65.187323 34.17243 26.097923 -597.32844 0 1412300 -597.32912 -597.32912 7.4756172 33.386044 -12.37458 1.4153873 -597.32912 0 1412400 -597.32913 -597.32913 -0.54380599 -0.71465498 -1.882327 0.96556401 -597.32913 0 1412500 -597.32914 -597.32914 0.2183472 0.47819118 0.11636172 0.060488694 -597.32914 0 1412600 -597.32914 -597.32914 3.3901334 -0.87180524 7.0906956 3.9515097 -597.32914 0 1412700 -597.32914 -597.32914 -0.0027415563 -0.062334193 0.048105966 0.006003559 -597.32914 0 1412800 -597.32914 -597.32914 0.036563054 0.33252518 -0.13887888 -0.083957136 -597.32914 0 1412900 -597.32914 -597.32914 -0.00014452975 -0.00019801274 -0.00022554896 -1.0027548e-05 -597.32914 0 1413000 -597.32914 -597.32914 -2.5550662e-07 -6.537596e-06 -6.3751126e-07 6.4085874e-06 -597.32914 0 1413100 -597.32914 -597.32914 -6.044996e-08 -1.1582986e-07 2.6405152e-07 -3.2957154e-07 -597.32914 0 1413196 -597.32914 -597.32914 2.112771e-09 1.5660056e-09 5.3451246e-09 -5.7281717e-10 -597.32914 0 Loop time of 2.50361 on 1 procs for 1071 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.298582921 -597.329138999 -597.329138999 Force two-norm initial, final = 5.54219 1.437e-11 Force max component initial, final = 5.32693 9.0693e-12 Final line search alpha, max atom move = 1 9.0693e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9425 | 1.9425 | 1.9425 | 0.0 | 77.59 Neigh | 0.25285 | 0.25285 | 0.25285 | 0.0 | 10.10 Comm | 0.099389 | 0.099389 | 0.099389 | 0.0 | 3.97 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.04 Other | | 0.2075 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 201 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413196 -597.01655 -597.01655 941.38285 -298.12658 253.80504 2868.4701 -597.01655 0 1413200 -597.02193 -597.02193 -1928.3763 -3081.4751 -3267.7005 564.04681 -597.02193 0 1413300 -597.04149 -597.04149 -22.214199 -69.066888 -1.8323083 4.2565998 -597.04149 0 1413400 -597.04171 -597.04171 0.071097281 6.9218467 -5.4897959 -1.218759 -597.04171 0 1413500 -597.04172 -597.04172 -5.1357447 0.40997383 -7.2458992 -8.5713087 -597.04172 0 1413600 -597.04172 -597.04172 -0.069627544 -0.090932934 0.0078303925 -0.12578009 -597.04172 0 1413700 -597.04172 -597.04172 -0.04282477 -0.047069824 -0.073091646 -0.0083128389 -597.04172 0 1413800 -597.04172 -597.04172 9.5093306e-05 -0.0010281906 0.0015275316 -0.00021406108 -597.04172 0 1413900 -597.04172 -597.04172 1.0216699e-05 -6.7252287e-05 0.00010243341 -4.5310222e-06 -597.04172 0 1413996 -597.04172 -597.04172 -5.2993617e-09 -6.9999076e-09 -4.0052184e-09 -4.892959e-09 -597.04172 0 Loop time of 1.94169 on 1 procs for 800 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.01654562 -597.041718627 -597.041718627 Force two-norm initial, final = 5.05835 2.14779e-11 Force max component initial, final = 4.86734 1.18833e-11 Final line search alpha, max atom move = 1 1.18833e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 74.35 Neigh | 0.2245 | 0.2245 | 0.2245 | 0.0 | 11.56 Comm | 0.054859 | 0.054859 | 0.054859 | 0.0 | 2.83 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.04 Other | | 0.2176 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413996 -596.77732 -596.77732 813.3579 -253.98025 215.65961 2478.3943 -596.77732 0 1414000 -596.78117 -596.78117 -1610.5866 -2600.2158 -2728.5705 497.02645 -596.78117 0 1414100 -596.79602 -596.79602 102.1527 143.51112 63.164389 99.782587 -596.79602 0 1414200 -596.79609 -596.79609 -0.21703514 4.6336929 -2.2567947 -3.0280037 -596.79609 0 1414300 -596.79609 -596.79609 0.12079864 0.11267245 0.16184698 0.087876486 -596.79609 0 1414400 -596.79609 -596.79609 0.059929754 0.061326582 0.11287642 0.005586257 -596.79609 0 1414469 -596.79609 -596.79609 0.034271396 0.028334641 0.072661673 0.0018178733 -596.79609 0 Loop time of 0.95872 on 1 procs for 473 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.777320844 -596.796090607 -596.796090607 Force two-norm initial, final = 4.36784 0.000132636 Force max component initial, final = 4.20709 0.000123382 Final line search alpha, max atom move = 1 0.000123382 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69652 | 0.69652 | 0.69652 | 0.0 | 72.65 Neigh | 0.13291 | 0.13291 | 0.13291 | 0.0 | 13.86 Comm | 0.033285 | 0.033285 | 0.033285 | 0.0 | 3.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.05 Other | | 0.0954 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414469 -596.58388 -596.58388 655.02516 -222.43108 168.57895 2018.9276 -596.58388 0 1414500 -596.59521 -596.59521 145.38084 69.011374 84.597124 282.53402 -596.59521 0 1414600 -596.59642 -596.59642 16.066005 -33.299262 45.461981 36.035296 -596.59642 0 1414700 -596.59645 -596.59645 -0.51329756 -0.060808901 -1.2606782 -0.21840559 -596.59645 0 1414800 -596.59646 -596.59646 -1.0508292 -0.73534691 -0.94942937 -1.4677113 -596.59646 0 1414900 -596.59646 -596.59646 0.083687941 0.33514188 -0.28669921 0.20262115 -596.59646 0 1415000 -596.59646 -596.59646 0.10467959 0.14621126 0.10228769 0.065539811 -596.59646 0 1415100 -596.59646 -596.59646 -0.034582661 0.024565413 -0.0091492226 -0.11916417 -596.59646 0 1415200 -596.59646 -596.59646 -0.0012865115 0.016679255 0.015282459 -0.035821248 -596.59646 0 1415300 -596.59646 -596.59646 1.6955009e-07 1.0639107e-05 -8.8787361e-06 -1.2517209e-06 -596.59646 0 1415400 -596.59646 -596.59646 8.1104748e-06 7.3440461e-06 1.0520399e-05 6.4669793e-06 -596.59646 0 1415500 -596.59646 -596.59646 3.4667398e-08 8.2695902e-08 4.1200261e-08 -1.989397e-08 -596.59646 0 1415503 -596.59646 -596.59646 7.1091882e-09 7.1439078e-08 -4.4989514e-08 -5.1219996e-09 -596.59646 0 Loop time of 3.42907 on 1 procs for 1034 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.583879775 -596.596456451 -596.596456451 Force two-norm initial, final = 3.55947 1.51587e-10 Force max component initial, final = 3.42833 1.2135e-10 Final line search alpha, max atom move = 1 1.2135e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5426 | 2.5426 | 2.5426 | 0.0 | 74.15 Neigh | 0.34423 | 0.34423 | 0.34423 | 0.0 | 10.04 Comm | 0.17349 | 0.17349 | 0.17349 | 0.0 | 5.06 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.04 Other | | 0.3671 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 153 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415503 -596.4367 -596.4367 503.30467 -175.3134 130.0805 1555.1469 -596.4367 0 1415600 -596.44404 -596.44404 1.3217521 32.767483 0.36739239 -29.169619 -596.44404 0 1415700 -596.44414 -596.44414 2.3097971 9.0521924 3.6111247 -5.7339257 -596.44414 0 1415800 -596.44414 -596.44414 -1.3690238 -3.7533046 1.1245646 -1.4783313 -596.44414 0 1415900 -596.44414 -596.44414 -0.94685511 0.43601434 -3.2924647 0.015885027 -596.44414 0 1416000 -596.44414 -596.44414 0.21325093 0.38912759 -0.013140477 0.26376566 -596.44414 0 1416100 -596.44414 -596.44414 0.00025896636 -0.049159 0.049368476 0.00056742254 -596.44414 0 1416200 -596.44414 -596.44414 -0.14742406 0.0026473656 -0.26584039 -0.17907916 -596.44414 0 1416300 -596.44414 -596.44414 -0.00040962189 -0.0038036606 -0.0045244046 0.0070991995 -596.44414 0 1416400 -596.44414 -596.44414 -3.7388618e-07 1.476936e-06 2.5025296e-06 -5.1011241e-06 -596.44414 0 1416500 -596.44414 -596.44414 -5.511141e-10 -1.2278238e-08 1.7919996e-08 -7.2951011e-09 -596.44414 0 1416540 -596.44414 -596.44414 1.5428059e-09 5.3732806e-09 4.718142e-09 -5.463005e-09 -596.44414 0 Loop time of 2.99374 on 1 procs for 1037 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.436702224 -596.444141514 -596.444141514 Force two-norm initial, final = 2.74109 2.96745e-11 Force max component initial, final = 2.64156 9.27935e-12 Final line search alpha, max atom move = 1 9.27935e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4191 | 2.4191 | 2.4191 | 0.0 | 80.80 Neigh | 0.23251 | 0.23251 | 0.23251 | 0.0 | 7.77 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 3.85 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.04 Other | | 0.2255 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416540 -596.3354 -596.3354 341.18441 -135.16306 90.915711 1067.8006 -596.3354 0 1416600 -596.33883 -596.33883 -2.3670552 -8.1954785 5.8021088 -4.7077958 -596.33883 0 1416700 -596.33897 -596.33897 -2.0552348 -0.36180683 -1.8411384 -3.9627593 -596.33897 0 1416800 -596.33897 -596.33897 -0.10117684 0.1511993 1.6563469 -2.1110767 -596.33897 0 1416900 -596.33897 -596.33897 -0.010291046 -0.18616172 -0.098298438 0.25358702 -596.33897 0 1417000 -596.33897 -596.33897 0.0020370232 0.0030428425 0.0014052745 0.0016629527 -596.33897 0 1417100 -596.33897 -596.33897 1.1191701e-05 1.3970448e-05 2.2046685e-05 -2.4420306e-06 -596.33897 0 1417200 -596.33897 -596.33897 -1.7667175e-08 5.0781036e-07 -1.9702905e-07 -3.6378283e-07 -596.33897 0 1417230 -596.33897 -596.33897 -8.9222464e-09 3.4872563e-07 1.0343862e-08 -3.8583623e-07 -596.33897 0 Loop time of 2.27965 on 1 procs for 690 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.335404989 -596.338968099 -596.338968099 Force two-norm initial, final = 1.88513 8.8629e-10 Force max component initial, final = 1.81417 6.55524e-10 Final line search alpha, max atom move = 1 6.55524e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.636 | 1.636 | 1.636 | 0.0 | 71.77 Neigh | 0.3267 | 0.3267 | 0.3267 | 0.0 | 14.33 Comm | 0.11404 | 0.11404 | 0.11404 | 0.0 | 5.00 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.03 Other | | 0.202 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417230 -596.27954 -596.27954 193.60097 -56.291552 48.401245 588.69323 -596.27954 0 1417300 -596.28061 -596.28061 -18.84939 -22.568945 -43.204942 9.2257175 -596.28061 0 1417400 -596.28064 -596.28064 -3.3758803 -2.5662161 -3.6929594 -3.8684653 -596.28064 0 1417500 -596.28064 -596.28064 0.024942936 -0.17218291 0.30596462 -0.058952907 -596.28064 0 1417600 -596.28064 -596.28064 0.0029246854 0.0085341699 -0.0044202135 0.0046600999 -596.28064 0 1417700 -596.28064 -596.28064 9.7034657e-05 0.00014547744 5.751187e-05 8.8114663e-05 -596.28064 0 1417800 -596.28064 -596.28064 1.2081565e-05 2.0915849e-05 4.2567112e-06 1.1072134e-05 -596.28064 0 1417826 -596.28064 -596.28064 6.6884339e-08 1.2060554e-07 5.1638514e-08 2.8408965e-08 -596.28064 0 Loop time of 1.90853 on 1 procs for 596 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.279536587 -596.280643194 -596.280643194 Force two-norm initial, final = 1.03589 7.87562e-10 Force max component initial, final = 1.00033 2.04958e-10 Final line search alpha, max atom move = 1 2.04958e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 78.64 Neigh | 0.18046 | 0.18046 | 0.18046 | 0.0 | 9.46 Comm | 0.065565 | 0.065565 | 0.065565 | 0.0 | 3.44 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.03 Other | | 0.1609 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417826 -596.26853 -596.26853 44.510695 -7.5784784 16.446369 124.66419 -596.26853 0 1417900 -596.26858 -596.26858 -1.4756558 -2.0079342 1.1621005 -3.5811336 -596.26858 0 1418000 -596.26858 -596.26858 0.0061456345 -0.24265314 0.079393737 0.1816963 -596.26858 0 1418100 -596.26858 -596.26858 0.0020960981 0.0033889705 -0.0040708836 0.0069702075 -596.26858 0 1418200 -596.26858 -596.26858 0.00043775748 0.0019999261 -0.001168587 0.0004819334 -596.26858 0 1418263 -596.26858 -596.26858 -2.7614595e-07 6.211758e-07 -1.0099602e-06 -4.3965348e-07 -596.26858 0 Loop time of 0.941272 on 1 procs for 437 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.268532276 -596.268581869 -596.268581869 Force two-norm initial, final = 0.21973 5.47469e-09 Force max component initial, final = 0.211854 1.71636e-09 Final line search alpha, max atom move = 1 1.71636e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75152 | 0.75152 | 0.75152 | 0.0 | 79.84 Neigh | 0.051051 | 0.051051 | 0.051051 | 0.0 | 5.42 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 2.91 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.1107 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418263 -596.30262 -596.30262 -109.56821 41.357165 -29.625648 -340.43614 -596.30262 0 1418300 -596.30296 -596.30296 0.16696402 -10.386247 5.9635019 4.9236375 -596.30296 0 1418400 -596.30299 -596.30299 1.2015507 2.4299209 0.67011442 0.50461675 -596.30299 0 1418500 -596.30299 -596.30299 0.92774019 1.1069855 0.75406694 0.92216812 -596.30299 0 1418600 -596.30299 -596.30299 -0.39400516 -0.32063501 -0.94428555 0.082905073 -596.30299 0 1418700 -596.30299 -596.30299 -0.10803778 -0.031547928 -0.14019368 -0.15237174 -596.30299 0 1418800 -596.30299 -596.30299 -0.087953885 -0.13234869 -0.13053736 -0.00097560775 -596.30299 0 1418900 -596.30299 -596.30299 -0.097183201 -0.16415127 -0.0063251493 -0.12107318 -596.30299 0 1419000 -596.30299 -596.30299 -0.027612041 -0.032466773 -0.047464646 -0.002904703 -596.30299 0 1419100 -596.30299 -596.30299 -0.0018221222 -0.0014152963 -0.0020607613 -0.001990309 -596.30299 0 1419200 -596.30299 -596.30299 -0.00055957354 -0.00058790336 -0.00046959645 -0.00062122081 -596.30299 0 1419244 -596.30299 -596.30299 -4.0085746e-05 -0.00011039959 -0.00011332852 0.00010347087 -596.30299 0 Loop time of 2.66306 on 1 procs for 981 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.302616654 -596.30298647 -596.30298647 Force two-norm initial, final = 0.600094 7.05918e-07 Force max component initial, final = 0.578549 1.92585e-07 Final line search alpha, max atom move = 1 1.92585e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0626 | 2.0626 | 2.0626 | 0.0 | 77.45 Neigh | 0.2076 | 0.2076 | 0.2076 | 0.0 | 7.80 Comm | 0.068151 | 0.068151 | 0.068151 | 0.0 | 2.56 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.04 Other | | 0.3233 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419244 -596.38176 -596.38176 -245.36232 96.536918 -62.113061 -770.51082 -596.38176 0 1419300 -596.38367 -596.38367 34.615234 71.92478 1.5979763 30.322946 -596.38367 0 1419400 -596.38376 -596.38376 -9.103136 -15.294756 -4.990527 -7.024125 -596.38376 0 1419500 -596.38376 -596.38376 1.2937665 1.1233628 1.6362998 1.1216369 -596.38376 0 1419600 -596.38376 -596.38376 -0.049417972 0.20934479 -0.48415688 0.12655817 -596.38376 0 1419700 -596.38376 -596.38376 -0.026865268 -0.034000436 0.051096326 -0.097691695 -596.38376 0 1419765 -596.38376 -596.38376 0.014022495 0.025298849 0.0043759797 0.012392657 -596.38376 0 Loop time of 1.3181 on 1 procs for 521 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.381757117 -596.383763519 -596.383763519 Force two-norm initial, final = 1.35995 7.30739e-05 Force max component initial, final = 1.30936 4.29857e-05 Final line search alpha, max atom move = 1 4.29857e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93187 | 0.93187 | 0.93187 | 0.0 | 70.70 Neigh | 0.16873 | 0.16873 | 0.16873 | 0.0 | 12.80 Comm | 0.071835 | 0.071835 | 0.071835 | 0.0 | 5.45 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.1449 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419765 -596.50646 -596.50646 -394.53847 131.62447 -106.91018 -1208.3297 -596.50646 0 1419800 -596.51105 -596.51105 52.966346 184.8723 -30.086274 4.1130149 -596.51105 0 1419900 -596.51143 -596.51143 -1.4458756 0.47815591 0.33294654 -5.1487294 -596.51143 0 1420000 -596.51143 -596.51143 1.2522058 3.2393028 1.0539218 -0.53660717 -596.51143 0 1420100 -596.51143 -596.51143 0.34659536 0.51103748 0.26521856 0.26353004 -596.51143 0 1420200 -596.51143 -596.51143 -0.0030655624 0.00072577655 -0.013197175 0.0032747115 -596.51143 0 1420300 -596.51143 -596.51143 0.0015352514 -0.0025484556 -0.010981331 0.01813554 -596.51143 0 1420358 -596.51143 -596.51143 0.00073646645 0.00283083 -0.00088685708 0.00026542638 -596.51143 0 Loop time of 1.59376 on 1 procs for 593 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.506463829 -596.511434156 -596.511434156 Force two-norm initial, final = 2.12934 1.81486e-05 Force max component initial, final = 2.05312 4.80894e-06 Final line search alpha, max atom move = 1 4.80894e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1825 | 1.1825 | 1.1825 | 0.0 | 74.19 Neigh | 0.22881 | 0.22881 | 0.22881 | 0.0 | 14.36 Comm | 0.042865 | 0.042865 | 0.042865 | 0.0 | 2.69 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.04 Other | | 0.1387 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 146 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420358 -596.67713 -596.67713 -527.66947 169.01016 -134.80092 -1617.2177 -596.67713 0 1420400 -596.68557 -596.68557 -31.81007 9.9064241 -66.379956 -38.956678 -596.68557 0 1420500 -596.68625 -596.68625 -4.9880125 13.545471 -38.112279 9.6027706 -596.68625 0 1420600 -596.68626 -596.68626 0.96933917 2.1052303 0.056406579 0.74638063 -596.68626 0 1420700 -596.68626 -596.68626 1.0049175 1.5493086 1.0127793 0.45266465 -596.68626 0 1420800 -596.68626 -596.68626 -0.36105865 -0.47609048 -0.32152936 -0.28555611 -596.68626 0 1420900 -596.68626 -596.68626 -0.15308177 -0.0072073424 0.2155335 -0.66757148 -596.68626 0 1421000 -596.68626 -596.68626 -0.056023863 -0.19016793 -0.05259217 0.074688512 -596.68626 0 1421100 -596.68626 -596.68626 0.00530281 0.02992588 0.048086472 -0.062103922 -596.68626 0 1421200 -596.68626 -596.68626 -0.079015617 -0.039505115 -0.049451776 -0.14808996 -596.68626 0 1421300 -596.68626 -596.68626 -0.0097660898 -0.037428641 -0.030809383 0.038939755 -596.68626 0 1421400 -596.68626 -596.68626 0.016789338 0.022194343 0.020232005 0.0079416672 -596.68626 0 1421500 -596.68626 -596.68626 0.00021608138 2.2606687e-06 -0.00015651589 0.00080249935 -596.68626 0 1421504 -596.68626 -596.68626 -0.00010488606 -0.0097863728 -0.012249974 0.021721689 -596.68626 0 Loop time of 2.71132 on 1 procs for 1146 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.677125856 -596.686255935 -596.686255935 Force two-norm initial, final = 2.8479 4.55589e-05 Force max component initial, final = 2.74735 3.69013e-05 Final line search alpha, max atom move = 1 3.69013e-05 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1427 | 2.1427 | 2.1427 | 0.0 | 79.03 Neigh | 0.19644 | 0.19644 | 0.19644 | 0.0 | 7.25 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 4.68 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.05 Other | | 0.2437 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421504 -596.89402 -596.89402 -648.68629 206.31207 -166.65054 -1985.7204 -596.89402 0 1421600 -596.90808 -596.90808 31.510731 46.154856 -9.5848686 57.962206 -596.90808 0 1421700 -596.90818 -596.90818 -0.45192636 -0.33726723 -1.6002764 0.58176454 -596.90818 0 1421800 -596.90818 -596.90818 -9.0390713 -12.462931 -7.5821165 -7.0721667 -596.90818 0 1421900 -596.90818 -596.90818 0.0069251554 0.091492426 -0.42673054 0.35601358 -596.90818 0 1422000 -596.90818 -596.90818 -0.0050917402 -0.026237637 0.020361672 -0.0093992558 -596.90818 0 1422100 -596.90818 -596.90818 1.3016191e-05 -0.00099841217 -0.0030020304 0.0040394912 -596.90818 0 1422200 -596.90818 -596.90818 0.003166188 0.0030151201 -0.0090548481 0.015538292 -596.90818 0 1422300 -596.90818 -596.90818 -6.7177199e-07 3.5624211e-06 5.1333013e-06 -1.0711038e-05 -596.90818 0 1422364 -596.90818 -596.90818 -1.618689e-08 7.3459203e-08 -6.1169768e-08 -6.0850106e-08 -596.90818 0 Loop time of 2.5069 on 1 procs for 860 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.894020912 -596.908181879 -596.908181879 Force two-norm initial, final = 3.49829 2.17003e-10 Force max component initial, final = 3.37248 1.24715e-10 Final line search alpha, max atom move = 1 1.24715e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 72.51 Neigh | 0.30116 | 0.30116 | 0.30116 | 0.0 | 12.01 Comm | 0.085739 | 0.085739 | 0.085739 | 0.0 | 3.42 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.04 Other | | 0.3011 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 157 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422364 -597.15478 -597.15478 -756.98888 237.63685 -194.72253 -2313.881 -597.15478 0 1422400 -597.17311 -597.17311 -66.575332 -9.0564874 -196.74499 6.0754792 -597.17311 0 1422500 -597.17445 -597.17445 -38.873061 -44.552469 -15.383631 -56.683082 -597.17445 0 1422600 -597.17454 -597.17454 8.9604953 19.924797 1.5960377 5.3606509 -597.17454 0 1422700 -597.17455 -597.17455 -0.50045324 -1.2363651 -0.81974399 0.55474934 -597.17455 0 1422800 -597.17455 -597.17455 -0.40971911 -0.61676452 -0.64383156 0.031438749 -597.17455 0 1422900 -597.17455 -597.17455 -0.087374393 -0.13398003 -0.053673808 -0.074469346 -597.17455 0 1423000 -597.17455 -597.17455 -0.0018656297 -0.0024613705 -0.004357513 0.0012219945 -597.17455 0 1423036 -597.17455 -597.17455 -0.0035165556 0.047598239 -0.018230773 -0.039917133 -597.17455 0 Loop time of 2.35471 on 1 procs for 672 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.154784687 -597.174547859 -597.174547859 Force two-norm initial, final = 4.07732 0.000116165 Force max component initial, final = 3.92857 8.07785e-05 Final line search alpha, max atom move = 1 8.07785e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6256 | 1.6256 | 1.6256 | 0.0 | 69.04 Neigh | 0.45137 | 0.45137 | 0.45137 | 0.0 | 19.17 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 2.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.2239 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 254 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423036 -597.45393 -597.45393 -843.45897 254.42922 -216.13159 -2568.6745 -597.45393 0 1423100 -597.47846 -597.47846 24.06303 38.173674 1.3626307 32.652785 -597.47846 0 1423200 -597.47898 -597.47898 -2.7293579 -4.0925718 -0.49350083 -3.6020012 -597.47898 0 1423300 -597.47899 -597.47899 -0.36244479 -1.4688366 -0.34349521 0.72499746 -597.47899 0 1423400 -597.47899 -597.47899 -0.31201103 0.19402313 -1.0008123 -0.12924392 -597.47899 0 1423500 -597.47899 -597.47899 0.16531463 -0.18725051 0.24488776 0.43830665 -597.47899 0 1423600 -597.47899 -597.47899 0.14477411 -0.0034247178 7.846413e-06 0.43773921 -597.47899 0 1423700 -597.47899 -597.47899 -0.011597734 0.13733118 -0.094384681 -0.077739704 -597.47899 0 1423800 -597.47899 -597.47899 0.03939061 -0.2139539 -0.11297234 0.44509807 -597.47899 0 1423900 -597.47899 -597.47899 0.058068592 0.066658817 0.044497029 0.063049931 -597.47899 0 1424000 -597.47899 -597.47899 -0.0012197745 0.019290353 -0.0041733542 -0.018776323 -597.47899 0 1424100 -597.47899 -597.47899 -0.0012053435 -0.0013624008 -0.001427811 -0.00082581878 -597.47899 0 1424200 -597.47899 -597.47899 4.305683e-09 1.2336054e-05 -1.0263442e-05 -2.0596947e-06 -597.47899 0 1424252 -597.47899 -597.47899 -6.3965076e-08 -9.219052e-08 -1.7873472e-07 7.9030011e-08 -597.47899 0 Loop time of 2.68337 on 1 procs for 1216 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.45393318 -597.478988693 -597.478988693 Force two-norm initial, final = 4.52621 5.32263e-10 Force max component initial, final = 4.35956 3.0324e-10 Final line search alpha, max atom move = 1 3.0324e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9874 | 1.9874 | 1.9874 | 0.0 | 74.06 Neigh | 0.376 | 0.376 | 0.376 | 0.0 | 14.01 Comm | 0.07561 | 0.07561 | 0.07561 | 0.0 | 2.82 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.05 Other | | 0.2427 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 181 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424252 -597.77994 -597.77994 -895.43504 257.06842 -229.47876 -2713.8948 -597.77994 0 1424300 -597.80698 -597.80698 -48.923629 -85.464106 -23.799823 -37.506958 -597.80698 0 1424400 -597.80833 -597.80833 -0.83110128 0.5220609 -1.2633626 -1.7520021 -597.80833 0 1424500 -597.80834 -597.80834 -1.6525984 -1.393229 -1.6163255 -1.9482407 -597.80834 0 1424600 -597.80835 -597.80835 -0.045031527 -0.011682932 -0.22017512 0.096763475 -597.80835 0 1424700 -597.80835 -597.80835 -0.052542723 0.049123111 0.084535989 -0.29128727 -597.80835 0 1424800 -597.80835 -597.80835 -0.033264667 -0.014581891 -0.03401566 -0.05119645 -597.80835 0 1424900 -597.80835 -597.80835 0.010635684 0.00016291574 0.012249921 0.019494216 -597.80835 0 1424924 -597.80835 -597.80835 -0.0015847863 -0.0031587535 -0.0042965428 0.0027009373 -597.80835 0 Loop time of 1.89918 on 1 procs for 672 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.779942201 -597.808346915 -597.808346915 Force two-norm initial, final = 4.78124 1.23472e-05 Force max component initial, final = 4.60413 7.28646e-06 Final line search alpha, max atom move = 1 7.28646e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.47 | 1.47 | 1.47 | 0.0 | 77.40 Neigh | 0.18108 | 0.18108 | 0.18108 | 0.0 | 9.53 Comm | 0.065441 | 0.065441 | 0.065441 | 0.0 | 3.45 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.04 Other | | 0.1817 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 Neighbor list builds = 176 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424924 -598.10994 -598.10994 -906.19309 228.0208 -266.80643 -2679.7936 -598.10994 0 1425000 -598.13693 -598.13693 47.92153 -52.567607 87.652681 108.67952 -598.13693 0 1425100 -598.13783 -598.13783 -26.809067 -16.390291 -77.969647 13.932737 -598.13783 0 1425200 -598.13786 -598.13786 -0.07630166 1.0299779 0.018962588 -1.2778454 -598.13786 0 1425300 -598.13786 -598.13786 0.030275796 1.7345291 0.078550998 -1.7222527 -598.13786 0 1425400 -598.13786 -598.13786 0.029800756 -0.84091239 1.5066465 -0.57633185 -598.13786 0 1425500 -598.13786 -598.13786 0.33340643 0.49110588 0.24426818 0.26484524 -598.13786 0 1425600 -598.13786 -598.13786 -0.018912175 0.019277112 -0.042330254 -0.033683383 -598.13786 0 1425700 -598.13786 -598.13786 -0.00034545437 0.0029585669 0.0015090751 -0.0055040051 -598.13786 0 1425800 -598.13786 -598.13786 -6.0444889e-05 -8.298633e-05 5.3934591e-06 -0.0001037418 -598.13786 0 1425900 -598.13786 -598.13786 -5.0251261e-06 -2.3902816e-05 -1.9474439e-05 2.8301877e-05 -598.13786 0 1426000 -598.13786 -598.13786 6.4187284e-07 6.2451369e-07 1.0143949e-06 2.8670994e-07 -598.13786 0 1426097 -598.13786 -598.13786 3.5394227e-08 -2.4093206e-08 8.2293378e-08 4.798251e-08 -598.13786 0 Loop time of 3.07734 on 1 procs for 1173 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.109936509 -598.137860602 -598.137860602 Force two-norm initial, final = 4.72349 1.67267e-10 Force max component initial, final = 4.54435 1.39505e-10 Final line search alpha, max atom move = 1 1.39505e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1643 | 2.1643 | 2.1643 | 0.0 | 70.33 Neigh | 0.51902 | 0.51902 | 0.51902 | 0.0 | 16.87 Comm | 0.16052 | 0.16052 | 0.16052 | 0.0 | 5.22 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.04 Other | | 0.2319 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 231 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426097 -598.4062 -598.4062 -792.64346 194.68007 -233.12705 -2339.4834 -598.4062 0 1426100 -598.40827 -598.40827 322.60245 -1052.1244 -33.427944 2053.3597 -598.40827 0 1426200 -598.42754 -598.42754 17.862516 62.503019 -119.10819 110.19271 -598.42754 0 1426300 -598.42765 -598.42765 -1.0326439 0.8096023 -2.0348418 -1.8726922 -598.42765 0 1426400 -598.42765 -598.42765 0.53875658 2.0188175 0.38745996 -0.79000773 -598.42765 0 1426500 -598.42765 -598.42765 -0.29320623 -0.24429705 -0.5465649 -0.088756729 -598.42765 0 1426600 -598.42765 -598.42765 -0.010623362 -0.053281555 0.0079434617 0.013468008 -598.42765 0 1426700 -598.42765 -598.42765 -0.041514285 0.0020931941 -0.0409062 -0.085729849 -598.42765 0 1426732 -598.42765 -598.42765 0.05918562 0.10172526 0.09685559 -0.02102399 -598.42765 0 Loop time of 1.66116 on 1 procs for 635 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.406199133 -598.427652379 -598.427652379 Force two-norm initial, final = 4.12446 0.000251495 Force max component initial, final = 3.96563 0.000172349 Final line search alpha, max atom move = 1 0.000172349 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 74.77 Neigh | 0.2286 | 0.2286 | 0.2286 | 0.0 | 13.76 Comm | 0.078049 | 0.078049 | 0.078049 | 0.0 | 4.70 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.1116 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426732 -598.61673 -598.61673 -544.89599 145.25095 -168.34769 -1611.5912 -598.61673 0 1426800 -598.62664 -598.62664 30.914803 16.507691 40.929034 35.307685 -598.62664 0 1426900 -598.62685 -598.62685 -0.81645166 -3.5505513 0.12497057 0.97622574 -598.62685 0 1427000 -598.62686 -598.62686 0.59919605 1.3610154 0.097463218 0.33910953 -598.62686 0 1427100 -598.62686 -598.62686 1.1947129 0.031617601 1.244895 2.3076262 -598.62686 0 1427200 -598.62686 -598.62686 -0.049504436 -0.076417433 -0.040373601 -0.031722272 -598.62686 0 1427300 -598.62686 -598.62686 -0.0017082283 -0.0013663833 -0.002227005 -0.0015312967 -598.62686 0 1427400 -598.62686 -598.62686 -2.0000774e-05 -1.9613153e-05 -1.5028201e-05 -2.5360967e-05 -598.62686 0 1427500 -598.62686 -598.62686 -3.5463103e-07 -1.5305458e-07 -1.1714881e-07 -7.9368969e-07 -598.62686 0 1427553 -598.62686 -598.62686 -5.3469052e-08 -2.1782512e-08 -1.4924382e-07 1.0619174e-08 -598.62686 0 Loop time of 1.9011 on 1 procs for 821 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.616727083 -598.626856417 -598.626856417 Force two-norm initial, final = 2.84571 2.67557e-10 Force max component initial, final = 2.73084 2.5285e-10 Final line search alpha, max atom move = 1 2.5285e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4101 | 1.4101 | 1.4101 | 0.0 | 74.17 Neigh | 0.20342 | 0.20342 | 0.20342 | 0.0 | 10.70 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 5.85 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.05 Other | | 0.1751 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 150 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427553 -598.68706 -598.68706 -174.44746 62.634171 -72.178242 -513.79832 -598.68706 0 1427600 -598.68801 -598.68801 -21.821736 -8.2173508 0.76115344 -58.009011 -598.68801 0 1427700 -598.68805 -598.68805 -1.2172686 -2.7164137 0.53363162 -1.4690238 -598.68805 0 1427800 -598.68805 -598.68805 0.14159694 0.083437112 0.28613377 0.055219944 -598.68805 0 1427900 -598.68805 -598.68805 0.081316488 0.42610277 -0.078691143 -0.10346217 -598.68805 0 1428000 -598.68805 -598.68805 -0.00020214523 -0.00035461202 0.00032133218 -0.00057315586 -598.68805 0 1428100 -598.68805 -598.68805 -3.0397528e-06 0.00016124831 -0.0001144889 -5.5878667e-05 -598.68805 0 1428200 -598.68805 -598.68805 -4.8258859e-08 1.0285577e-07 -3.3421129e-07 8.657894e-08 -598.68805 0 1428250 -598.68805 -598.68805 -3.772939e-09 -1.1167302e-08 -5.4905527e-09 5.3390381e-09 -598.68805 0 Loop time of 1.72336 on 1 procs for 697 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.687058363 -598.688054396 -598.688054396 Force two-norm initial, final = 0.913815 1.01835e-10 Force max component initial, final = 0.870433 1.89186e-11 Final line search alpha, max atom move = 1 1.89186e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 79.70 Neigh | 0.12261 | 0.12261 | 0.12261 | 0.0 | 7.11 Comm | 0.092577 | 0.092577 | 0.092577 | 0.0 | 5.37 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.1335 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428250 -598.5915 -598.5915 284.08984 -15.04045 53.696362 813.61361 -598.5915 0 1428300 -598.59371 -598.59371 1.2104153 -0.58386448 -3.0042022 7.2193126 -598.59371 0 1428400 -598.59384 -598.59384 -2.680814 -14.650254 -4.032282 10.640094 -598.59384 0 1428500 -598.59384 -598.59384 -0.020464296 -0.99980095 -0.54721422 1.4856223 -598.59384 0 1428600 -598.59384 -598.59384 -0.06736629 -0.30347686 0.19507195 -0.093693952 -598.59384 0 1428700 -598.59384 -598.59384 0.00024820732 -0.008183701 -0.028206419 0.037134742 -598.59384 0 1428800 -598.59384 -598.59384 -0.0038808932 -0.0075446281 0.0013603259 -0.0054583774 -598.59384 0 1428833 -598.59384 -598.59384 0.00087024386 0.002281976 0.0011509548 -0.0008221993 -598.59384 0 Loop time of 1.2339 on 1 procs for 583 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.591496124 -598.593840495 -598.593840495 Force two-norm initial, final = 1.4267 4.56523e-06 Force max component initial, final = 1.37826 3.86625e-06 Final line search alpha, max atom move = 1 3.86625e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96306 | 0.96306 | 0.96306 | 0.0 | 78.05 Neigh | 0.10359 | 0.10359 | 0.10359 | 0.0 | 8.40 Comm | 0.064983 | 0.064983 | 0.064983 | 0.0 | 5.27 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1014 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428833 -598.35382 -598.35382 679.66558 -142.30525 162.82803 2018.474 -598.35382 0 1428900 -598.36747 -598.36747 -74.046357 73.828037 -147.65229 -148.31482 -598.36747 0 1429000 -598.3677 -598.3677 -13.435609 -25.090392 31.442189 -46.658623 -598.3677 0 1429100 -598.36772 -598.36772 0.50124459 -0.085427268 2.1690455 -0.57988451 -598.36772 0 1429200 -598.36772 -598.36772 -0.48022324 -1.7840187 0.29652191 0.046827117 -598.36772 0 1429300 -598.36772 -598.36772 -0.063321467 -0.12607029 -0.066814212 0.0029201031 -598.36772 0 1429400 -598.36772 -598.36772 -0.077026022 -0.13043661 -0.0099990142 -0.090642439 -598.36772 0 1429500 -598.36772 -598.36772 -0.00084797791 0.00016630492 0.03730541 -0.040015649 -598.36772 0 1429600 -598.36772 -598.36772 0.00023601137 0.0021596135 -0.0057450696 0.0042934902 -598.36772 0 1429649 -598.36772 -598.36772 0.0012372544 0.0010631762 0.001495147 0.0011534402 -598.36772 0 Loop time of 2.35161 on 1 procs for 816 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.353821189 -598.367718465 -598.367718465 Force two-norm initial, final = 3.55269 4.53005e-06 Force max component initial, final = 3.41966 2.53357e-06 Final line search alpha, max atom move = 1 2.53357e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 72.39 Neigh | 0.35211 | 0.35211 | 0.35211 | 0.0 | 14.97 Comm | 0.083829 | 0.083829 | 0.083829 | 0.0 | 3.56 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.04 Other | | 0.2123 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429649 -598.03272 -598.03272 975.7222 -211.31397 234.14069 2904.3399 -598.03272 0 1429700 -598.0587 -598.0587 -81.618258 -234.682 0.79906864 -10.971842 -598.0587 0 1429800 -598.05958 -598.05958 -2.371805 -4.8400374 8.9353875 -11.210765 -598.05958 0 1429900 -598.05961 -598.05961 -3.5174406 0.92481184 -7.9141102 -3.5630235 -598.05961 0 1430000 -598.05962 -598.05962 0.31273526 0.33055282 0.30566292 0.30199004 -598.05962 0 1430100 -598.05962 -598.05962 0.2407586 0.31279868 0.41587643 -0.0063993133 -598.05962 0 1430200 -598.05962 -598.05962 0.00088504634 -0.028947308 0.0022484011 0.029354046 -598.05962 0 1430290 -598.05962 -598.05962 -0.00090800025 -0.0037651789 0.00033764698 0.0007035312 -598.05962 0 Loop time of 1.41768 on 1 procs for 641 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.032717243 -598.059617817 -598.059617817 Force two-norm initial, final = 5.10723 6.87377e-06 Force max component initial, final = 4.92175 6.38383e-06 Final line search alpha, max atom move = 1 6.38383e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 71.94 Neigh | 0.24034 | 0.24034 | 0.24034 | 0.0 | 16.95 Comm | 0.04474 | 0.04474 | 0.04474 | 0.0 | 3.16 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.1118 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 178 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430290 -597.6859 -597.6859 1107.6995 -247.44218 279.1529 3291.3877 -597.6859 0 1430300 -597.71269 -597.71269 -1066.9015 -708.23599 -1330.3388 -1162.1296 -597.71269 0 1430400 -597.71933 -597.71933 -49.611707 27.553269 -95.955952 -80.432437 -597.71933 0 1430500 -597.71955 -597.71955 0.56857847 0.22684068 -0.17683028 1.655725 -597.71955 0 1430600 -597.71955 -597.71955 -0.58361391 -4.9156842 1.0512298 2.1136127 -597.71955 0 1430700 -597.71956 -597.71956 -2.1569923 -0.2492265 -2.0560732 -4.1656772 -597.71956 0 1430800 -597.71956 -597.71956 0.1399693 0.076762133 0.43634412 -0.093198344 -597.71956 0 1430900 -597.71956 -597.71956 -0.013521151 0.17542938 -0.042255239 -0.1737376 -597.71956 0 1431000 -597.71956 -597.71956 0.08193221 0.077948958 0.096889191 0.07095848 -597.71956 0 1431100 -597.71956 -597.71956 0.00079760291 0.00054908804 0.00099567163 0.00084804907 -597.71956 0 1431200 -597.71956 -597.71956 -1.4000204e-07 2.7871023e-05 -3.0387801e-05 2.0967721e-06 -597.71956 0 1431300 -597.71956 -597.71956 -5.339919e-06 -6.1884818e-06 -5.605893e-06 -4.2253822e-06 -597.71956 0 1431355 -597.71956 -597.71956 -9.6222553e-08 -3.7728798e-08 -1.58198e-07 -9.274086e-08 -597.71956 0 Loop time of 2.36755 on 1 procs for 1065 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.685897323 -597.719555715 -597.719555715 Force two-norm initial, final = 5.79038 5.44318e-10 Force max component initial, final = 5.57972 2.68281e-10 Final line search alpha, max atom move = 1 2.68281e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8021 | 1.8021 | 1.8021 | 0.0 | 76.12 Neigh | 0.28639 | 0.28639 | 0.28639 | 0.0 | 12.10 Comm | 0.082304 | 0.082304 | 0.082304 | 0.0 | 3.48 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.06 Other | | 0.1951 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431355 -597.35101 -597.35101 1093.0429 -294.39093 274.94793 3298.5716 -597.35101 0 1431400 -597.38322 -597.38322 48.312597 77.756229 19.386991 47.794572 -597.38322 0 1431500 -597.38428 -597.38428 -7.6653959 12.636367 17.366608 -52.999162 -597.38428 0 1431600 -597.38436 -597.38436 -2.9674964 0.73113293 -1.4267032 -8.206919 -597.38436 0 1431700 -597.38436 -597.38436 0.83059731 1.9442643 0.40951338 0.1380143 -597.38436 0 1431800 -597.38436 -597.38436 0.11946889 0.0039832314 0.22475363 0.1296698 -597.38436 0 1431900 -597.38436 -597.38436 0.032387398 0.089381477 -0.01901247 0.026793188 -597.38436 0 1432000 -597.38436 -597.38436 0.017428662 -0.0078332072 0.028392441 0.031726753 -597.38436 0 1432100 -597.38436 -597.38436 0.0055316148 0.034972419 0.018192821 -0.036570395 -597.38436 0 1432200 -597.38436 -597.38436 6.9319056e-06 1.0618715e-05 1.9463199e-05 -9.2861975e-06 -597.38436 0 1432300 -597.38436 -597.38436 8.1863041e-09 4.3371435e-08 -1.5480217e-08 -3.3323051e-09 -597.38436 0 1432379 -597.38436 -597.38436 3.5102113e-08 -5.1503964e-08 8.6373319e-08 7.0436984e-08 -597.38436 0 Loop time of 2.31515 on 1 procs for 1024 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.351006445 -597.384360284 -597.384360284 Force two-norm initial, final = 5.80821 2.16755e-10 Force max component initial, final = 5.59429 1.46541e-10 Final line search alpha, max atom move = 1 1.46541e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8086 | 1.8086 | 1.8086 | 0.0 | 78.12 Neigh | 0.21459 | 0.21459 | 0.21459 | 0.0 | 9.27 Comm | 0.068443 | 0.068443 | 0.068443 | 0.0 | 2.96 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.06 Other | | 0.2218 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432379 -597.04862 -597.04862 1022.3009 -280.49628 244.88748 3102.5115 -597.04862 0 1432400 -597.07406 -597.07406 -376.22465 -302.58766 -258.91681 -567.16949 -597.07406 0 1432500 -597.07738 -597.07738 -32.237512 -43.937487 -59.207363 6.4323133 -597.07738 0 1432600 -597.07747 -597.07747 0.023750232 2.1125222 -3.003964 0.96269254 -597.07747 0 1432700 -597.07748 -597.07748 -0.57799811 1.5493487 -5.4405634 2.1572204 -597.07748 0 1432800 -597.07748 -597.07748 0.13696474 -0.47349684 0.2484196 0.63597147 -597.07748 0 1432900 -597.07748 -597.07748 -0.28235668 -0.85986385 0.097430969 -0.084637154 -597.07748 0 1433000 -597.07748 -597.07748 0.018773612 -0.053086856 0.10722464 0.0021830513 -597.07748 0 1433100 -597.07748 -597.07748 -0.10504119 -0.43727709 0.36460806 -0.24245456 -597.07748 0 1433115 -597.07748 -597.07748 0.0075662212 0.0043375555 0.025202691 -0.0068415829 -597.07748 0 Loop time of 2.39991 on 1 procs for 736 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.048619394 -597.077478089 -597.077478089 Force two-norm initial, final = 5.45739 7.72449e-05 Force max component initial, final = 5.26406 4.27774e-05 Final line search alpha, max atom move = 1 4.27774e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7593 | 1.7593 | 1.7593 | 0.0 | 73.31 Neigh | 0.31392 | 0.31392 | 0.31392 | 0.0 | 13.08 Comm | 0.092247 | 0.092247 | 0.092247 | 0.0 | 3.84 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.04 Other | | 0.2332 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433115 -596.78839 -596.78839 886.67137 -258.37365 213.82588 2704.5619 -596.78839 0 1433200 -596.81028 -596.81028 -68.341705 -98.777446 -11.824668 -94.423002 -596.81028 0 1433300 -596.8106 -596.8106 -0.15941994 -0.56670408 3.1570164 -3.0685722 -596.8106 0 1433400 -596.8106 -596.8106 1.4513786 1.7317658 0.29627004 2.3261 -596.8106 0 1433500 -596.8106 -596.8106 -0.4659876 -1.0811801 -0.99102941 0.67424671 -596.8106 0 1433600 -596.8106 -596.8106 0.6619456 0.26163991 0.50489936 1.2192975 -596.8106 0 1433700 -596.8106 -596.8106 -0.14642365 -0.35850674 -0.2296046 0.1488404 -596.8106 0 1433800 -596.8106 -596.8106 -0.039164204 -0.088208626 -0.12000528 0.090721297 -596.8106 0 1433900 -596.8106 -596.8106 0.0021930543 -0.0051036358 0.0036681934 0.0080146053 -596.8106 0 1434000 -596.8106 -596.8106 0.00012829453 7.5522043e-05 0.00016438997 0.00014497158 -596.8106 0 1434100 -596.8106 -596.8106 1.445303e-05 6.3863266e-06 3.4983253e-05 1.9895109e-06 -596.8106 0 1434200 -596.8106 -596.8106 -9.3079117e-07 -1.0040215e-06 -9.4762078e-07 -8.407312e-07 -596.8106 0 1434294 -596.8106 -596.8106 2.5247553e-08 3.6208471e-08 3.3037831e-08 6.4963576e-09 -596.8106 0 Loop time of 3.3707 on 1 procs for 1179 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.788393411 -596.810604311 -596.810604311 Force two-norm initial, final = 4.7606 9.43045e-11 Force max component initial, final = 4.59078 6.1488e-11 Final line search alpha, max atom move = 1 6.1488e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6938 | 2.6938 | 2.6938 | 0.0 | 79.92 Neigh | 0.21039 | 0.21039 | 0.21039 | 0.0 | 6.24 Comm | 0.1364 | 0.1364 | 0.1364 | 0.0 | 4.05 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0019915 | 0.0019915 | 0.0019915 | 0.0 | 0.06 Other | | 0.3278 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434294 -596.5734 -596.5734 730.81494 -237.20616 173.73454 2255.9164 -596.5734 0 1434300 -596.5835 -596.5835 -383.89883 -485.83635 -223.67974 -442.18039 -596.5835 0 1434400 -596.58881 -596.58881 -21.200506 -25.091207 -30.383718 -8.1265933 -596.58881 0 1434500 -596.58897 -596.58897 0.43126932 0.2125895 1.2068941 -0.12567562 -596.58897 0 1434600 -596.58898 -596.58898 0.73396653 0.22245102 1.1495558 0.8298928 -596.58898 0 1434700 -596.58898 -596.58898 0.17228851 0.55911202 -0.050430388 0.0081839074 -596.58898 0 1434800 -596.58898 -596.58898 0.1044025 0.12340805 0.12757208 0.062227362 -596.58898 0 1434900 -596.58898 -596.58898 0.0054462588 0.00012047213 0.047014566 -0.030796262 -596.58898 0 1435000 -596.58898 -596.58898 -0.015231566 -0.017109121 -0.0096300706 -0.018955507 -596.58898 0 1435081 -596.58898 -596.58898 -0.0012972601 -0.0075992931 -0.005653845 0.0093613577 -596.58898 0 Loop time of 2.50612 on 1 procs for 787 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.573395991 -596.588975265 -596.588975265 Force two-norm initial, final = 3.97342 2.27872e-05 Force max component initial, final = 3.83068 1.5896e-05 Final line search alpha, max atom move = 1 1.5896e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7671 | 1.7671 | 1.7671 | 0.0 | 70.51 Neigh | 0.34045 | 0.34045 | 0.34045 | 0.0 | 13.58 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 4.71 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.06 Other | | 0.2787 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435081 -596.40475 -596.40475 573.2674 -191.9641 132.53904 1779.2272 -596.40475 0 1435100 -596.41311 -596.41311 -42.626002 -283.23579 104.03667 51.321116 -596.41311 0 1435200 -596.41447 -596.41447 8.1897083 -3.2326401 25.886347 1.9154181 -596.41447 0 1435300 -596.41453 -596.41453 1.3182469 1.9981146 2.0374337 -0.080807639 -596.41453 0 1435400 -596.41453 -596.41453 0.018061249 -0.30565705 0.45647169 -0.096630893 -596.41453 0 1435500 -596.41453 -596.41453 0.61986079 0.66495832 0.62087685 0.5737472 -596.41453 0 1435600 -596.41453 -596.41453 0.91042071 0.96270132 1.0933584 0.67520244 -596.41453 0 1435700 -596.41453 -596.41453 0.34107194 0.31261745 0.34915319 0.36144517 -596.41453 0 1435800 -596.41453 -596.41453 0.0029414629 0.0026641513 0.0049310868 0.0012291507 -596.41453 0 1435900 -596.41453 -596.41453 -0.0012233124 0.011720298 -0.022431767 0.0070415326 -596.41453 0 1436000 -596.41453 -596.41453 7.7920468e-05 0.0016685439 -0.001086131 -0.00034865146 -596.41453 0 1436100 -596.41453 -596.41453 -2.1262649e-06 6.7674849e-06 7.5877295e-06 -2.0734009e-05 -596.41453 0 1436200 -596.41453 -596.41453 -1.1096221e-06 -1.6181456e-06 -1.6184719e-06 -9.2248714e-08 -596.41453 0 1436300 -596.41453 -596.41453 -3.2066783e-08 6.3117696e-08 -9.6532235e-08 -6.278581e-08 -596.41453 0 1436327 -596.41453 -596.41453 4.2098595e-08 7.1329218e-08 3.9269804e-08 1.5696763e-08 -596.41453 0 Loop time of 4.11097 on 1 procs for 1246 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.40475255 -596.414533922 -596.414533922 Force two-norm initial, final = 3.13373 1.6102e-10 Force max component initial, final = 3.02222 1.21196e-10 Final line search alpha, max atom move = 1 1.21196e-10 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0518 | 3.0518 | 3.0518 | 0.0 | 74.24 Neigh | 0.3821 | 0.3821 | 0.3821 | 0.0 | 9.29 Comm | 0.21702 | 0.21702 | 0.21702 | 0.0 | 5.28 Output | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.02 Modify | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 0.05 Other | | 0.457 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436327 -596.28184 -596.28184 410.41588 -156.38453 95.063709 1292.5685 -596.28184 0 1436400 -596.28699 -596.28699 24.560575 20.034993 28.009814 25.636917 -596.28699 0 1436500 -596.28708 -596.28708 11.543113 9.6665995 15.369646 9.5930919 -596.28708 0 1436600 -596.28708 -596.28708 -0.20743231 -0.17758076 -0.090056396 -0.35465978 -596.28708 0 1436700 -596.28708 -596.28708 -0.18949661 -1.2160328 0.60767343 0.039869576 -596.28708 0 1436800 -596.28708 -596.28708 0.24075343 0.39250325 -0.11376672 0.44352375 -596.28708 0 1436900 -596.28708 -596.28708 0.034100266 0.02639003 0.055546177 0.020364592 -596.28708 0 1437000 -596.28708 -596.28708 0.068634501 0.08065676 0.0072667397 0.11798 -596.28708 0 1437100 -596.28708 -596.28708 -0.0019570499 -0.0065920781 -0.0045391072 0.0052600356 -596.28708 0 1437200 -596.28708 -596.28708 -2.3150164e-05 -0.00010365203 7.2135993e-05 -3.793445e-05 -596.28708 0 1437300 -596.28708 -596.28708 3.6738157e-06 1.2023999e-05 -2.8164432e-06 1.8138916e-06 -596.28708 0 1437317 -596.28708 -596.28708 -4.9800016e-08 6.253822e-07 -9.4968906e-07 1.7490682e-07 -596.28708 0 Loop time of 2.39402 on 1 procs for 990 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.281842018 -596.287083897 -596.287083897 Force two-norm initial, final = 2.27966 2.55208e-09 Force max component initial, final = 2.19614 1.61385e-09 Final line search alpha, max atom move = 1 1.61385e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.876 | 1.876 | 1.876 | 0.0 | 78.36 Neigh | 0.18642 | 0.18642 | 0.18642 | 0.0 | 7.79 Comm | 0.077602 | 0.077602 | 0.077602 | 0.0 | 3.24 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.06 Other | | 0.2522 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437317 -596.20426 -596.20426 267.40323 -93.859978 66.419303 829.65037 -596.20426 0 1437400 -596.20638 -596.20638 -4.8438595 -2.7678518 -1.6150895 -10.148637 -596.20638 0 1437500 -596.20641 -596.20641 0.95031275 2.7946558 0.5224998 -0.46621736 -596.20641 0 1437600 -596.20641 -596.20641 1.7899192 2.3853576 2.3559066 0.62849342 -596.20641 0 1437700 -596.20641 -596.20641 -0.013754559 0.17546895 -0.26133438 0.044601747 -596.20641 0 1437800 -596.20641 -596.20641 0.0019519049 -0.00037742442 0.002998195 0.0032349441 -596.20641 0 1437900 -596.20641 -596.20641 3.5328787e-05 0.00011133929 -6.6136101e-05 6.0783176e-05 -596.20641 0 1438000 -596.20641 -596.20641 1.5080185e-08 4.5327878e-08 1.1591465e-08 -1.1678788e-08 -596.20641 0 1438060 -596.20641 -596.20641 -3.2584255e-08 -8.9367513e-09 -4.5548838e-08 -4.3267177e-08 -596.20641 0 Loop time of 1.3863 on 1 procs for 743 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.204261239 -596.206406054 -596.206406054 Force two-norm initial, final = 1.46141 1.19546e-10 Force max component initial, final = 1.40989 7.74133e-11 Final line search alpha, max atom move = 1 7.74133e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 75.39 Neigh | 0.15713 | 0.15713 | 0.15713 | 0.0 | 11.33 Comm | 0.069464 | 0.069464 | 0.069464 | 0.0 | 5.01 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.07 Other | | 0.1133 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438060 -596.1714 -596.1714 117.0958 -27.544036 26.535695 352.29575 -596.1714 0 1438100 -596.17177 -596.17177 2.1791984 -3.2099457 -4.8756757 14.623217 -596.17177 0 1438200 -596.17179 -596.17179 1.0852439 1.3905544 1.2947276 0.57044958 -596.17179 0 1438300 -596.17179 -596.17179 -0.31056039 0.38618602 -0.81619098 -0.50167622 -596.17179 0 1438400 -596.17179 -596.17179 -0.11538596 -0.40896274 -0.015036403 0.077841259 -596.17179 0 1438500 -596.17179 -596.17179 0.019934543 0.0045113034 -0.0082592962 0.063551623 -596.17179 0 1438600 -596.17179 -596.17179 0.011480596 0.0082748954 0.00012013292 0.02604676 -596.17179 0 1438700 -596.17179 -596.17179 0.007169593 -0.014158131 0.018827627 0.016839283 -596.17179 0 1438800 -596.17179 -596.17179 -0.00025650519 -0.00017670831 -0.00033180964 -0.00026099761 -596.17179 0 1438900 -596.17179 -596.17179 2.1829648e-08 9.4572868e-08 1.8516473e-08 -4.7600399e-08 -596.17179 0 1438930 -596.17179 -596.17179 -4.0416704e-09 4.0681409e-08 1.6253209e-08 -6.9059629e-08 -596.17179 0 Loop time of 2.6587 on 1 procs for 870 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.171397323 -596.171794477 -596.171794477 Force two-norm initial, final = 0.618599 1.46351e-10 Force max component initial, final = 0.598758 1.17373e-10 Final line search alpha, max atom move = 1 1.17373e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0075 | 2.0075 | 2.0075 | 0.0 | 75.51 Neigh | 0.24246 | 0.24246 | 0.24246 | 0.0 | 9.12 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 3.98 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.05 Other | | 0.3011 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438930 -596.18305 -596.18305 -37.798731 8.763324 -4.4314212 -117.7281 -596.18305 0 1439000 -596.18309 -596.18309 -0.57051671 2.3043062 -6.8536458 2.8377895 -596.18309 0 1439100 -596.1831 -596.1831 0.3910786 0.56760454 0.8776958 -0.27206454 -596.1831 0 1439200 -596.1831 -596.1831 0.0019254252 -0.030503334 0.080275613 -0.043996003 -596.1831 0 1439300 -596.1831 -596.1831 0.0070942413 0.0054084789 0.0027713079 0.013102937 -596.1831 0 1439400 -596.1831 -596.1831 3.8835822e-05 4.0510717e-05 3.7135354e-05 3.8861394e-05 -596.1831 0 1439481 -596.1831 -596.1831 -2.3168646e-08 4.6167145e-08 -1.4499287e-07 2.9319786e-08 -596.1831 0 Loop time of 1.04619 on 1 procs for 551 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.183054494 -596.183095029 -596.183095029 Force two-norm initial, final = 0.205514 7.31767e-10 Force max component initial, final = 0.2001 2.46437e-10 Final line search alpha, max atom move = 1 2.46437e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85314 | 0.85314 | 0.85314 | 0.0 | 81.55 Neigh | 0.043982 | 0.043982 | 0.043982 | 0.0 | 4.20 Comm | 0.05007 | 0.05007 | 0.05007 | 0.0 | 4.79 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.09804 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439481 -596.23932 -596.23932 -171.81343 75.346911 -40.425316 -550.3619 -596.23932 0 1439500 -596.2402 -596.2402 35.509676 75.648694 79.723686 -48.843353 -596.2402 0 1439600 -596.24034 -596.24034 1.1272518 -0.84033935 -1.4277552 5.64985 -596.24034 0 1439700 -596.24034 -596.24034 -0.12189273 -0.60239338 0.23071755 0.0059976252 -596.24034 0 1439800 -596.24034 -596.24034 0.078759874 0.14732469 -0.023608678 0.11256361 -596.24034 0 1439900 -596.24034 -596.24034 0.113906 0.076721787 0.21021071 0.054785497 -596.24034 0 1439979 -596.24034 -596.24034 -0.037672117 -0.056956279 -0.067803389 0.011743317 -596.24034 0 Loop time of 1.30917 on 1 procs for 498 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.239322542 -596.240339712 -596.240339712 Force two-norm initial, final = 0.972441 0.000154426 Force max component initial, final = 0.935423 0.000115233 Final line search alpha, max atom move = 1 0.000115233 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97471 | 0.97471 | 0.97471 | 0.0 | 74.45 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 10.48 Comm | 0.078427 | 0.078427 | 0.078427 | 0.0 | 5.99 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1178 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439979 -596.3404 -596.3404 -313.52836 117.13047 -72.338031 -985.37753 -596.3404 0 1440000 -596.34327 -596.34327 -91.195354 -63.530787 -157.32197 -52.733302 -596.34327 0 1440100 -596.34368 -596.34368 -4.3062671 -11.9498 -1.0806604 0.11165962 -596.34368 0 1440200 -596.34371 -596.34371 -0.36463743 2.1242389 0.91512957 -4.1332808 -596.34371 0 1440300 -596.34371 -596.34371 0.045156939 0.26172948 -0.12812579 0.0018671348 -596.34371 0 1440400 -596.34371 -596.34371 0.0010754135 0.031996826 -0.031347695 0.0025771103 -596.34371 0 1440405 -596.34371 -596.34371 -0.003059152 -0.0044528739 -0.001483799 -0.0032407831 -596.34371 0 Loop time of 1.57158 on 1 procs for 426 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.3404043 -596.343711709 -596.343711709 Force two-norm initial, final = 1.73702 1.55494e-05 Force max component initial, final = 1.67466 7.56638e-06 Final line search alpha, max atom move = 1 7.56638e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 66.26 Neigh | 0.31824 | 0.31824 | 0.31824 | 0.0 | 20.25 Comm | 0.051786 | 0.051786 | 0.051786 | 0.0 | 3.30 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.1594 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440405 -596.48699 -596.48699 -460.1518 148.38775 -113.57323 -1415.2699 -596.48699 0 1440500 -596.49377 -596.49377 -1.9292049 -6.5724549 4.4887578 -3.7039175 -596.49377 0 1440600 -596.49387 -596.49387 0.32567229 -1.8556068 2.1129843 0.71963933 -596.49387 0 1440700 -596.49388 -596.49388 0.4030636 1.1755937 -1.4548896 1.4884867 -596.49388 0 1440800 -596.49388 -596.49388 -0.098166765 0.083019008 -0.25441564 -0.12310366 -596.49388 0 1440900 -596.49388 -596.49388 -0.35432238 -0.33778861 -0.26501006 -0.46016845 -596.49388 0 1441000 -596.49388 -596.49388 -0.065093339 -0.23342721 0.0072817896 0.030865407 -596.49388 0 1441100 -596.49388 -596.49388 -0.2621874 -0.24924544 0.21052665 -0.74784343 -596.49388 0 1441200 -596.49388 -596.49388 0.041992556 -0.070539163 0.054966168 0.14155066 -596.49388 0 1441300 -596.49388 -596.49388 0.0011346615 -0.00024149054 0.0026920422 0.0009534328 -596.49388 0 1441400 -596.49388 -596.49388 5.3464281e-05 8.2008333e-05 6.4730415e-06 7.191147e-05 -596.49388 0 1441500 -596.49388 -596.49388 1.6967805e-06 -9.3499085e-08 1.3791747e-05 -8.6079069e-06 -596.49388 0 1441547 -596.49388 -596.49388 -5.1054383e-08 -1.3717396e-07 -3.1563109e-08 1.5573919e-08 -596.49388 0 Loop time of 2.5403 on 1 procs for 1142 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.486994746 -596.493882327 -596.493882327 Force two-norm initial, final = 2.49155 2.41371e-10 Force max component initial, final = 2.40489 2.33033e-10 Final line search alpha, max atom move = 1 2.33033e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9659 | 1.9659 | 1.9659 | 0.0 | 77.39 Neigh | 0.24713 | 0.24713 | 0.24713 | 0.0 | 9.73 Comm | 0.098161 | 0.098161 | 0.098161 | 0.0 | 3.86 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.02 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.07 Other | | 0.2268 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441547 -596.67973 -596.67973 -587.91802 185.00848 -134.66805 -1814.0945 -596.67973 0 1441600 -596.69075 -596.69075 -116.50156 -137.76403 -204.13983 -7.6008176 -596.69075 0 1441700 -596.69131 -596.69131 -1.0476558 -3.3145721 -0.65793697 0.82954169 -596.69131 0 1441800 -596.69132 -596.69132 2.6687038 1.5797701 3.7374037 2.6889378 -596.69132 0 1441900 -596.69132 -596.69132 1.8185325 7.1623659 2.4732715 -4.18004 -596.69132 0 1442000 -596.69132 -596.69132 -0.80606027 -0.11072321 -0.39756045 -1.9098971 -596.69132 0 1442100 -596.69132 -596.69132 0.14202618 0.29955545 0.091500409 0.035022678 -596.69132 0 1442200 -596.69132 -596.69132 0.11178599 0.75523284 -0.43823192 0.018357053 -596.69132 0 1442300 -596.69132 -596.69132 0.2002387 0.20694659 0.16861362 0.22515589 -596.69132 0 1442400 -596.69132 -596.69132 0.010837908 0.056371985 0.011534017 -0.035392277 -596.69132 0 1442500 -596.69132 -596.69132 -2.1938476e-05 -3.339116e-05 0.00014478247 -0.00017720674 -596.69132 0 1442600 -596.69132 -596.69132 1.8625804e-06 -2.5654991e-06 1.0083663e-05 -1.9304226e-06 -596.69132 0 1442700 -596.69132 -596.69132 5.3265165e-08 6.1226008e-08 5.1743648e-08 4.6825841e-08 -596.69132 0 1442800 -596.69132 -596.69132 5.2259713e-09 2.3300987e-09 7.0702765e-09 6.2775387e-09 -596.69132 0 1442805 -596.69132 -596.69132 -3.1954821e-09 -6.2771513e-09 7.3975079e-10 -4.0490458e-09 -596.69132 0 Loop time of 3.51893 on 1 procs for 1258 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.679727092 -596.691318505 -596.691318505 Force two-norm initial, final = 3.19183 1.50525e-11 Force max component initial, final = 3.08188 1.06604e-11 Final line search alpha, max atom move = 1 1.06604e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6671 | 2.6671 | 2.6671 | 0.0 | 75.79 Neigh | 0.29814 | 0.29814 | 0.29814 | 0.0 | 8.47 Comm | 0.19945 | 0.19945 | 0.19945 | 0.0 | 5.67 Output | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.02 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.06 Other | | 0.3517 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442805 -596.91834 -596.91834 -710.88848 206.50925 -168.83314 -2170.3415 -596.91834 0 1442900 -596.93504 -596.93504 54.06582 66.268594 159.8968 -63.967935 -596.93504 0 1443000 -596.93538 -596.93538 1.5201295 0.20786062 1.0284859 3.3240419 -596.93538 0 1443100 -596.9354 -596.9354 12.06928 -1.4251718 13.48618 24.146832 -596.9354 0 1443200 -596.9354 -596.9354 1.1375918 4.4905885 2.1590127 -3.2368259 -596.9354 0 1443300 -596.9354 -596.9354 -0.57686924 -1.5095494 -0.76562056 0.54456225 -596.9354 0 1443400 -596.9354 -596.9354 -0.10877008 -0.034864432 -0.5501046 0.25865878 -596.9354 0 1443500 -596.9354 -596.9354 -0.23986397 -0.26006476 -0.99704335 0.53751621 -596.9354 0 1443600 -596.9354 -596.9354 0.039866487 0.03644791 0.10566816 -0.022516608 -596.9354 0 1443700 -596.9354 -596.9354 0.11675345 0.2059724 -0.074376231 0.21866419 -596.9354 0 1443800 -596.9354 -596.9354 -0.0059254278 0.023191941 -0.021308447 -0.019659777 -596.9354 0 1443870 -596.9354 -596.9354 0.0011857142 0.0010786602 0.0021802164 0.00029826613 -596.9354 0 Loop time of 2.41407 on 1 procs for 1065 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.918339663 -596.935404463 -596.935404463 Force two-norm initial, final = 3.81875 1.36492e-05 Force max component initial, final = 3.68602 3.70163e-06 Final line search alpha, max atom move = 1 3.70163e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6898 | 1.6898 | 1.6898 | 0.0 | 70.00 Neigh | 0.37924 | 0.37924 | 0.37924 | 0.0 | 15.71 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 4.38 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.02 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.07 Other | | 0.2371 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 Neighbor list builds = 246 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443870 -597.19971 -597.19971 -810.42703 234.65699 -188.71033 -2477.2278 -597.19971 0 1443900 -597.22025 -597.22025 359.8175 539.56547 73.252545 466.63448 -597.22025 0 1444000 -597.22245 -597.22245 -9.5414289 7.4171193 -26.858812 -9.1825937 -597.22245 0 1444100 -597.22255 -597.22255 0.56273408 0.76328167 0.73681107 0.18810951 -597.22255 0 1444200 -597.22256 -597.22256 -1.3348103 -3.5604555 0.94320609 -1.3871814 -597.22256 0 1444300 -597.22256 -597.22256 -0.43168914 -0.098002985 0.47878132 -1.6758458 -597.22256 0 1444400 -597.22256 -597.22256 -0.19528702 -0.1211779 -0.055256208 -0.40942695 -597.22256 0 1444500 -597.22256 -597.22256 -0.11090195 -0.058141257 -0.023240929 -0.25132365 -597.22256 0 1444600 -597.22256 -597.22256 -0.10381139 -0.60021351 0.7002861 -0.41150676 -597.22256 0 1444639 -597.22256 -597.22256 -0.025614061 -0.03703887 0.022518961 -0.062322274 -597.22256 0 Loop time of 2.58121 on 1 procs for 769 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.199709495 -597.222556556 -597.222556556 Force two-norm initial, final = 4.35945 0.000185131 Force max component initial, final = 4.20575 0.000105811 Final line search alpha, max atom move = 1 0.000105811 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6803 | 1.6803 | 1.6803 | 0.0 | 65.10 Neigh | 0.55913 | 0.55913 | 0.55913 | 0.0 | 21.66 Comm | 0.091341 | 0.091341 | 0.091341 | 0.0 | 3.54 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.05 Other | | 0.2488 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 208 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444639 -597.51686 -597.51686 -898.51163 235.8188 -203.89713 -2727.4566 -597.51686 0 1444700 -597.54335 -597.54335 -23.005842 -33.449751 -10.971775 -24.596 -597.54335 0 1444800 -597.54472 -597.54472 -35.933692 -58.927567 11.803781 -60.677289 -597.54472 0 1444900 -597.5448 -597.5448 1.1728462 1.0764281 1.4245549 1.0175556 -597.5448 0 1445000 -597.5448 -597.5448 -0.34706399 -0.35519033 0.059709029 -0.74571066 -597.5448 0 1445100 -597.5448 -597.5448 -0.024219124 -0.19222874 0.11128502 0.0082863446 -597.5448 0 1445200 -597.5448 -597.5448 -0.019794134 -0.018429652 -0.026642927 -0.014309824 -597.5448 0 1445300 -597.5448 -597.5448 -0.021208233 -0.026046416 -0.059925253 0.022346971 -597.5448 0 1445400 -597.5448 -597.5448 -0.038526348 -0.022751631 -0.047269163 -0.04555825 -597.5448 0 1445500 -597.5448 -597.5448 -0.0055433316 -0.0063545167 -0.0040092879 -0.0062661902 -597.5448 0 1445589 -597.5448 -597.5448 0.0042119688 -0.0083507187 0.013113402 0.0078732233 -597.5448 0 Loop time of 3.30753 on 1 procs for 950 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.516857991 -597.544803589 -597.544803589 Force two-norm initial, final = 4.79491 3.58213e-05 Force max component initial, final = 4.62874 2.22463e-05 Final line search alpha, max atom move = 1 2.22463e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3818 | 2.3818 | 2.3818 | 0.0 | 72.01 Neigh | 0.47803 | 0.47803 | 0.47803 | 0.0 | 14.45 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 4.40 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.05 Other | | 0.3003 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 204 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445589 -597.85542 -597.85542 -930.84627 224.02216 -219.08945 -2797.4715 -597.85542 0 1445600 -597.87954 -597.87954 -310.19645 223.36195 -726.78377 -427.16754 -597.87954 0 1445700 -597.88566 -597.88566 -110.87916 -146.48165 -74.131146 -112.02468 -597.88566 0 1445800 -597.88572 -597.88572 -16.442508 -20.555819 -10.466824 -18.304882 -597.88572 0 1445900 -597.88573 -597.88573 0.017273837 -0.049405035 -0.070773942 0.17200049 -597.88573 0 1445996 -597.88573 -597.88573 0.025564496 0.016472492 0.027871746 0.03234925 -597.88573 0 Loop time of 1.37799 on 1 procs for 407 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.855418447 -597.885728173 -597.885728173 Force two-norm initial, final = 4.92003 9.27771e-05 Force max component initial, final = 4.74551 5.4879e-05 Final line search alpha, max atom move = 1 5.4879e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85064 | 0.85064 | 0.85064 | 0.0 | 61.73 Neigh | 0.36763 | 0.36763 | 0.36763 | 0.0 | 26.68 Comm | 0.058626 | 0.058626 | 0.058626 | 0.0 | 4.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.1002 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 187 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445996 -598.18793 -598.18793 -891.70959 200.33225 -218.78896 -2656.6721 -598.18793 0 1446000 -598.20273 -598.20273 -138.31873 338.32231 1928.8002 -2682.0787 -598.20273 0 1446100 -598.21553 -598.21553 6.2380708 7.3273387 6.0907121 5.2961616 -598.21553 0 1446200 -598.21574 -598.21574 -2.126787 -1.2429371 -1.6725628 -3.464861 -598.21574 0 1446300 -598.21576 -598.21576 -1.7968946 -2.5229913 -1.5349407 -1.3327519 -598.21576 0 1446400 -598.21576 -598.21576 0.71319088 0.077232229 1.2116179 0.85072257 -598.21576 0 1446500 -598.21576 -598.21576 -0.33827166 -0.38649536 0.48698975 -1.1153094 -598.21576 0 1446600 -598.21576 -598.21576 -0.13693693 -0.55076331 -0.078857244 0.21880977 -598.21576 0 1446700 -598.21576 -598.21576 0.86985789 -1.9081699 0.58011455 3.937629 -598.21576 0 1446800 -598.21576 -598.21576 -0.0046089934 -0.00089942412 -0.011670644 -0.0012569126 -598.21576 0 1446808 -598.21576 -598.21576 0.0088790278 0.028284053 0.0008647096 -0.0025116797 -598.21576 0 Loop time of 2.74962 on 1 procs for 812 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.187933496 -598.215761245 -598.215761245 Force two-norm initial, final = 4.67432 5.55168e-05 Force max component initial, final = 4.5047 4.79327e-05 Final line search alpha, max atom move = 1 4.79327e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 68.87 Neigh | 0.43831 | 0.43831 | 0.43831 | 0.0 | 15.94 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 4.28 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.02 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.05 Other | | 0.2981 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 202 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446808 -598.47147 -598.47147 -756.87244 139.4984 -179.56566 -2230.5501 -598.47147 0 1446900 -598.49056 -598.49056 -2.2685485 3.5585636 -6.7146521 -3.649557 -598.49056 0 1447000 -598.49072 -598.49072 2.2943217 1.2383114 3.9343424 1.7103115 -598.49072 0 1447100 -598.49073 -598.49073 -7.6146531 -6.6119329 3.1919078 -19.423934 -598.49073 0 1447200 -598.49073 -598.49073 -0.57093185 -1.0962037 -0.18380891 -0.43278297 -598.49073 0 1447300 -598.49073 -598.49073 -0.040864424 0.024752021 -0.088755269 -0.058590025 -598.49073 0 1447400 -598.49073 -598.49073 -0.031005337 -0.07046005 -0.0044452837 -0.018110677 -598.49073 0 1447500 -598.49073 -598.49073 -0.021130493 -0.040476599 0.0098858628 -0.032800744 -598.49073 0 1447600 -598.49073 -598.49073 0.0009722502 0.0019311819 -0.00096733153 0.0019529002 -598.49073 0 1447700 -598.49073 -598.49073 -9.2166326e-05 -6.346291e-05 -0.00013766374 -7.5372328e-05 -598.49073 0 1447800 -598.49073 -598.49073 2.7367124e-08 8.3972085e-08 -8.0592256e-09 6.1885132e-09 -598.49073 0 1447814 -598.49073 -598.49073 1.1137315e-07 1.5995911e-07 7.8904444e-08 9.525588e-08 -598.49073 0 Loop time of 2.24546 on 1 procs for 1006 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.471473616 -598.49073009 -598.49073009 Force two-norm initial, final = 3.91943 3.99158e-10 Force max component initial, final = 3.78063 2.70995e-10 Final line search alpha, max atom move = 1 2.70995e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6299 | 1.6299 | 1.6299 | 0.0 | 72.59 Neigh | 0.29237 | 0.29237 | 0.29237 | 0.0 | 13.02 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 5.51 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.02 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.07 Other | | 0.1976 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 204 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447814 -598.65076 -598.65076 -466.59024 67.536956 -102.61499 -1364.6927 -598.65076 0 1447900 -598.65783 -598.65783 6.5372815 5.2197994 31.893118 -17.501072 -598.65783 0 1448000 -598.65793 -598.65793 2.0264076 3.9279448 1.9198076 0.23147042 -598.65793 0 1448100 -598.65793 -598.65793 -0.064279255 0.51833615 -0.51307718 -0.19809674 -598.65793 0 1448200 -598.65793 -598.65793 0.055126418 0.057703877 0.039830463 0.067844914 -598.65793 0 1448300 -598.65793 -598.65793 -0.0028762912 -0.012438464 -0.00054275691 0.0043523474 -598.65793 0 1448400 -598.65793 -598.65793 -0.00087773797 -0.0030986454 0.00027586173 0.0001895698 -598.65793 0 1448407 -598.65793 -598.65793 0.012600197 0.01964478 0.005683257 0.012472555 -598.65793 0 Loop time of 1.48557 on 1 procs for 593 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.650761581 -598.657929342 -598.657929342 Force two-norm initial, final = 2.3972 4.06456e-05 Force max component initial, final = 2.31231 3.32765e-05 Final line search alpha, max atom move = 1 3.32765e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 70.15 Neigh | 0.2401 | 0.2401 | 0.2401 | 0.0 | 16.16 Comm | 0.069448 | 0.069448 | 0.069448 | 0.0 | 4.67 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1328 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448407 -598.67706 -598.67706 -51.407414 -7.7898824 13.185626 -159.61798 -598.67706 0 1448500 -598.67716 -598.67716 -0.66394241 -0.81370475 -0.78004338 -0.3980791 -598.67716 0 1448600 -598.67716 -598.67716 -0.6639429 -0.68298968 -1.4280678 0.11922876 -598.67716 0 1448700 -598.67716 -598.67716 -0.31576045 -0.69968247 -0.2240161 -0.023582775 -598.67716 0 1448800 -598.67716 -598.67716 0.011708517 0.013301235 0.016902151 0.0049221664 -598.67716 0 1448900 -598.67716 -598.67716 0.0031391168 -0.027408451 0.012947813 0.023877989 -598.67716 0 1449000 -598.67716 -598.67716 0.0027143941 0.0018217462 0.0062972583 2.4177772e-05 -598.67716 0 1449100 -598.67716 -598.67716 0.00010624687 0.00041755207 -0.00055604109 0.00045722962 -598.67716 0 1449117 -598.67716 -598.67716 -9.6819025e-05 0.0012157652 -0.0011782743 -0.00032794793 -598.67716 0 Loop time of 1.32032 on 1 procs for 710 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.677061748 -598.677159057 -598.677159057 Force two-norm initial, final = 0.281028 2.9598e-06 Force max component initial, final = 0.270402 2.05952e-06 Final line search alpha, max atom move = 1 2.05952e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 77.52 Neigh | 0.089632 | 0.089632 | 0.089632 | 0.0 | 6.79 Comm | 0.052045 | 0.052045 | 0.052045 | 0.0 | 3.94 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.03 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.09 Other | | 0.1537 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449117 -598.53971 -598.53971 395.03079 -106.71929 132.46653 1159.3451 -598.53971 0 1449200 -598.54434 -598.54434 -12.897874 -39.58753 -7.1372167 8.031125 -598.54434 0 1449300 -598.54443 -598.54443 0.74805871 0.10267972 -1.5080042 3.6495006 -598.54443 0 1449400 -598.54443 -598.54443 0.18866837 0.18540903 0.14691235 0.23368373 -598.54443 0 1449500 -598.54443 -598.54443 0.090401258 1.461544 -0.53465874 -0.65568147 -598.54443 0 1449600 -598.54443 -598.54443 -0.001644097 -0.035795388 -0.079328065 0.11019116 -598.54443 0 1449700 -598.54443 -598.54443 0.0083435773 -0.0042997747 0.033501931 -0.0041714239 -598.54443 0 1449800 -598.54443 -598.54443 0.0023918593 0.01413612 -0.001522642 -0.0054378997 -598.54443 0 1449900 -598.54443 -598.54443 -1.2338708e-05 -2.0212465e-05 -9.7039059e-06 -7.0997518e-06 -598.54443 0 1450000 -598.54443 -598.54443 1.5148455e-08 1.0291858e-08 1.3849975e-08 2.1303532e-08 -598.54443 0 1450024 -598.54443 -598.54443 3.2497062e-09 -5.2832263e-08 -1.3011559e-08 7.5592941e-08 -598.54443 0 Loop time of 2.3987 on 1 procs for 907 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.539705085 -598.544430332 -598.544430332 Force two-norm initial, final = 2.04931 1.59641e-10 Force max component initial, final = 1.96395 1.28051e-10 Final line search alpha, max atom move = 1 1.28051e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9112 | 1.9112 | 1.9112 | 0.0 | 79.68 Neigh | 0.15493 | 0.15493 | 0.15493 | 0.0 | 6.46 Comm | 0.093105 | 0.093105 | 0.093105 | 0.0 | 3.88 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.06 Other | | 0.2375 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450024 -598.27723 -598.27723 755.71968 -217.85388 228.36879 2256.6441 -598.27723 0 1450100 -598.29401 -598.29401 62.566668 12.000081 106.63492 69.065004 -598.29401 0 1450200 -598.29446 -598.29446 -2.5044014 -4.3788535 -1.2131285 -1.921222 -598.29446 0 1450300 -598.29447 -598.29447 -0.5835654 -0.87871976 -0.10724643 -0.76473002 -598.29447 0 1450400 -598.29447 -598.29447 0.36536577 0.65940778 0.46992021 -0.033230688 -598.29447 0 1450500 -598.29447 -598.29447 -0.009727747 0.16656972 0.61226785 -0.80802081 -598.29447 0 1450600 -598.29447 -598.29447 -0.017749079 0.062702707 -0.082815813 -0.033134131 -598.29447 0 1450700 -598.29447 -598.29447 -0.007468499 0.027002822 -0.0064183844 -0.042989934 -598.29447 0 1450800 -598.29447 -598.29447 -0.0026356066 -0.0018851385 0.0076814079 -0.013703089 -598.29447 0 1450900 -598.29447 -598.29447 -0.00026319228 -0.00045374088 -0.00021438625 -0.00012144971 -598.29447 0 1451000 -598.29447 -598.29447 -8.6620695e-06 3.2280101e-05 -9.3234745e-06 -4.8942835e-05 -598.29447 0 1451059 -598.29447 -598.29447 1.0640495e-06 -4.1320735e-06 3.5985982e-06 3.7256239e-06 -598.29447 0 Loop time of 3.13043 on 1 procs for 1035 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.277225525 -598.294470249 -598.294470249 Force two-norm initial, final = 3.98667 1.19094e-08 Force max component initial, final = 3.82337 7.00389e-09 Final line search alpha, max atom move = 1 7.00389e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2239 | 2.2239 | 2.2239 | 0.0 | 71.04 Neigh | 0.44583 | 0.44583 | 0.44583 | 0.0 | 14.24 Comm | 0.17532 | 0.17532 | 0.17532 | 0.0 | 5.60 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.02 Modify | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.06 Other | | 0.283 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451059 -597.95139 -597.95139 998.32808 -257.97894 287.61555 2965.3476 -597.95139 0 1451100 -597.97824 -597.97824 34.455002 54.243093 28.57458 20.547332 -597.97824 0 1451200 -597.97952 -597.97952 -2.5799501 -10.475494 6.2009653 -3.4653214 -597.97952 0 1451300 -597.97963 -597.97963 -0.21514377 0.65578346 0.036511211 -1.337726 -597.97963 0 1451400 -597.97963 -597.97963 -1.3628965 0.88467515 -4.6643956 -0.30896911 -597.97963 0 1451500 -597.97963 -597.97963 0.10804224 0.49350804 0.2251051 -0.39448642 -597.97963 0 1451600 -597.97963 -597.97963 -0.0039630168 -0.0080655311 -0.026356188 0.022532668 -597.97963 0 1451700 -597.97963 -597.97963 0.015903119 0.019328643 0.0070977201 0.021282993 -597.97963 0 1451800 -597.97963 -597.97963 -0.0067442104 -0.0069791056 -0.0073738113 -0.0058797144 -597.97963 0 1451900 -597.97963 -597.97963 5.0642412e-08 4.5322781e-06 -3.8308583e-06 -5.4949257e-07 -597.97963 0 1451989 -597.97963 -597.97963 -7.0987821e-09 -1.2022544e-07 1.648087e-07 -6.5879604e-08 -597.97963 0 Loop time of 2.08555 on 1 procs for 930 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.951388074 -597.979630284 -597.979630284 Force two-norm initial, final = 5.22924 3.64873e-10 Force max component initial, final = 5.02558 2.79399e-10 Final line search alpha, max atom move = 1 2.79399e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 71.45 Neigh | 0.28521 | 0.28521 | 0.28521 | 0.0 | 13.68 Comm | 0.087572 | 0.087572 | 0.087572 | 0.0 | 4.20 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.07 Other | | 0.2207 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 180 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451989 -597.61368 -597.61368 1076.1684 -304.29653 309.05041 3223.7513 -597.61368 0 1452000 -597.63983 -597.63983 -407.9392 -504.50089 -183.57287 -535.74384 -597.63983 0 1452100 -597.64559 -597.64559 -24.048688 -14.23834 43.577137 -101.48486 -597.64559 0 1452200 -597.64606 -597.64606 0.76232618 3.9614866 -0.62980876 -1.0446993 -597.64606 0 1452300 -597.64606 -597.64606 -2.0340923 0.69095401 -2.1129601 -4.680271 -597.64606 0 1452400 -597.64606 -597.64606 -0.12547824 0.078390043 -0.17882923 -0.27599553 -597.64606 0 1452424 -597.64606 -597.64606 -0.016469191 -0.012207136 0.037405072 -0.07460551 -597.64606 0 Loop time of 1.74339 on 1 procs for 435 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.613680832 -597.646063728 -597.646063728 Force two-norm initial, final = 5.68616 0.000159794 Force max component initial, final = 5.46561 0.00012648 Final line search alpha, max atom move = 1 0.00012648 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 66.14 Neigh | 0.42687 | 0.42687 | 0.42687 | 0.0 | 24.49 Comm | 0.043877 | 0.043877 | 0.043877 | 0.0 | 2.52 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Other | | 0.1186 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452424 -597.83247 -597.83247 -564.34351 -117.27116 87.472942 -1663.2323 -597.83247 0 1452500 -597.84242 -597.84242 -74.937925 -64.016394 25.183037 -185.98042 -597.84242 0 1452600 -597.84265 -597.84265 -29.945625 -16.673479 -85.571903 12.408506 -597.84265 0 1452700 -597.84266 -597.84266 -0.59744512 -0.37203465 0.030047429 -1.4503481 -597.84266 0 1452800 -597.84266 -597.84266 0.088098753 0.29507226 0.1236607 -0.1544367 -597.84266 0 1452900 -597.84266 -597.84266 0.073271435 0.00010947992 0.30075672 -0.081051897 -597.84266 0 1453000 -597.84266 -597.84266 0.1028528 0.17383142 0.02713658 0.10759039 -597.84266 0 1453100 -597.84266 -597.84266 -0.0022522202 0.058467518 -0.018653807 -0.046570372 -597.84266 0 1453200 -597.84266 -597.84266 -0.00045527991 -0.0074718987 0.0051746224 0.00093143657 -597.84266 0 1453300 -597.84266 -597.84266 -1.8620716e-05 -0.00020158136 -3.9936423e-07 0.00014611857 -597.84266 0 1453400 -597.84266 -597.84266 -2.7903386e-06 -2.0022637e-06 -2.9256238e-06 -3.4431284e-06 -597.84266 0 1453408 -597.84266 -597.84266 -7.2681281e-09 3.4460163e-08 2.4733167e-08 -8.0997714e-08 -597.84266 0 Loop time of 2.47726 on 1 procs for 984 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.832465303 -597.842656938 -597.842656938 Force two-norm initial, final = 2.91873 4.38263e-10 Force max component initial, final = 2.82106 1.37386e-10 Final line search alpha, max atom move = 1 1.37386e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7861 | 1.7861 | 1.7861 | 0.0 | 72.10 Neigh | 0.37179 | 0.37179 | 0.37179 | 0.0 | 15.01 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 5.12 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.02 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.07 Other | | 0.1903 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453408 -597.50174 -597.50174 1002.5949 -354.00304 343.64273 3018.1449 -597.50174 0 1453500 -597.5301 -597.5301 -72.64808 -127.56679 -7.4987968 -82.878652 -597.5301 0 1453600 -597.53022 -597.53022 -4.4562084 -2.5563661 -11.284705 0.4724461 -597.53022 0 1453700 -597.53022 -597.53022 0.094236214 0.17743121 0.074896375 0.03038106 -597.53022 0 1453800 -597.53022 -597.53022 -0.1288214 -0.01744743 -0.20736251 -0.16165425 -597.53022 0 1453900 -597.53022 -597.53022 0.036533321 -0.017865084 0.096075068 0.031389978 -597.53022 0 1454000 -597.53022 -597.53022 0.0079143303 0.018788917 0.021070729 -0.016116654 -597.53022 0 1454100 -597.53022 -597.53022 0.00030410648 0.00094151888 0.0026237194 -0.0026529189 -597.53022 0 1454200 -597.53022 -597.53022 1.3699512e-08 6.1315399e-07 -7.9633239e-07 2.2427694e-07 -597.53022 0 1454300 -597.53022 -597.53022 -1.0117782e-08 -3.0625013e-08 -6.8576672e-09 7.1293334e-09 -597.53022 0 1454385 -597.53022 -597.53022 -1.2340598e-08 -1.8510909e-08 -6.1172541e-09 -1.2393631e-08 -597.53022 0 Loop time of 3.47767 on 1 procs for 977 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.501740964 -597.530222466 -597.530222466 Force two-norm initial, final = 5.34486 4.35628e-11 Force max component initial, final = 5.11787 3.14052e-11 Final line search alpha, max atom move = 1 3.14052e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7331 | 2.7331 | 2.7331 | 0.0 | 78.59 Neigh | 0.26993 | 0.26993 | 0.26993 | 0.0 | 7.76 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 4.00 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.05 Other | | 0.333 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454385 -597.22072 -597.22072 929.5001 -322.23257 305.17936 2805.5535 -597.22072 0 1454400 -597.24073 -597.24073 -543.82864 -10.407669 -432.84662 -1188.2316 -597.24073 0 1454500 -597.24484 -597.24484 -71.903295 -144.28127 -55.301771 -16.126843 -597.24484 0 1454600 -597.24502 -597.24502 -0.71133859 -0.15091813 -0.36132905 -1.6217686 -597.24502 0 1454700 -597.24502 -597.24502 0.2757416 -1.6312395 0.50554806 1.9529162 -597.24502 0 1454800 -597.24502 -597.24502 0.18802414 -0.11297775 0.54609552 0.13095465 -597.24502 0 1454900 -597.24502 -597.24502 -0.021445799 -0.028028026 -0.018984334 -0.017325037 -597.24502 0 1455000 -597.24502 -597.24502 -0.0002662847 -0.00026950083 -0.00017489486 -0.00035445842 -597.24502 0 1455100 -597.24502 -597.24502 -6.0638074e-09 -2.3987733e-07 -1.5984709e-06 1.8201568e-06 -597.24502 0 1455108 -597.24502 -597.24502 1.4814642e-08 1.1173563e-07 -4.6677331e-08 -2.0614374e-08 -597.24502 0 Loop time of 1.87655 on 1 procs for 723 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.220722509 -597.24502493 -597.24502493 Force two-norm initial, final = 4.96237 6.94624e-10 Force max component initial, final = 4.7593 1.89635e-10 Final line search alpha, max atom move = 1 1.89635e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 64.99 Neigh | 0.44534 | 0.44534 | 0.44534 | 0.0 | 23.73 Comm | 0.07449 | 0.07449 | 0.07449 | 0.0 | 3.97 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.06 Other | | 0.1356 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 202 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455108 -596.98032 -596.98032 806.60718 -280.15687 255.19955 2444.7789 -596.98032 0 1455200 -596.99855 -596.99855 -7.7869658 -8.138269 -8.0983166 -7.124312 -596.99855 0 1455300 -596.99875 -596.99875 0.68671105 -3.4235626 0.73800541 4.7456903 -596.99875 0 1455400 -596.99875 -596.99875 -0.46953804 2.1936004 -1.8504498 -1.7517647 -596.99875 0 1455500 -596.99875 -596.99875 -0.018303501 0.12346379 -0.086884059 -0.091490236 -596.99875 0 1455600 -596.99875 -596.99875 -0.046791831 -0.05519304 -0.026411086 -0.058771366 -596.99875 0 1455700 -596.99875 -596.99875 -0.0035468295 0.0092349499 -0.01815285 -0.0017225879 -596.99875 0 1455793 -596.99875 -596.99875 8.3214381e-05 6.3815335e-05 4.7591897e-05 0.00013823591 -596.99875 0 Loop time of 1.53027 on 1 procs for 685 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.980323012 -596.998754897 -596.998754897 Force two-norm initial, final = 4.32107 6.4844e-07 Force max component initial, final = 4.14886 2.34586e-07 Final line search alpha, max atom move = 1 2.34586e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 71.85 Neigh | 0.23723 | 0.23723 | 0.23723 | 0.0 | 15.50 Comm | 0.075352 | 0.075352 | 0.075352 | 0.0 | 4.92 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.07 Other | | 0.1169 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455793 -596.78502 -596.78502 658.81501 -233.66917 205.65983 2004.4544 -596.78502 0 1455800 -596.79318 -596.79318 39.24203 -29.392039 128.53158 18.586554 -596.79318 0 1455900 -596.7974 -596.7974 -3.0768349 8.1361511 -2.9314824 -14.435173 -596.7974 0 1456000 -596.7975 -596.7975 1.4369244 1.244026 1.3294718 1.7372755 -596.7975 0 1456100 -596.7975 -596.7975 -1.3419217 -0.98033479 -1.9207242 -1.1247062 -596.7975 0 1456200 -596.79751 -596.79751 0.13860752 0.13819345 0.33858538 -0.060956253 -596.79751 0 1456300 -596.79751 -596.79751 0.035777345 0.22766794 0.38514458 -0.50548048 -596.79751 0 1456400 -596.79751 -596.79751 -0.0064127843 0.028270733 -0.023722201 -0.023786885 -596.79751 0 1456500 -596.79751 -596.79751 0.048509756 -0.08638763 0.0092254237 0.22269147 -596.79751 0 1456600 -596.79751 -596.79751 7.0246861e-05 0.00044540049 0.0005856373 -0.0008202972 -596.79751 0 1456700 -596.79751 -596.79751 -8.6828414e-06 -2.0970817e-05 -2.0214547e-05 1.513684e-05 -596.79751 0 1456800 -596.79751 -596.79751 1.0218147e-06 1.8544274e-06 1.2763685e-06 -6.5351812e-08 -596.79751 0 1456830 -596.79751 -596.79751 4.5911087e-07 7.2596714e-07 4.5949948e-07 1.9186599e-07 -596.79751 0 Loop time of 2.27789 on 1 procs for 1037 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.785021974 -596.797505637 -596.797505637 Force two-norm initial, final = 3.5426 2.39514e-09 Force max component initial, final = 3.40278 1.23281e-09 Final line search alpha, max atom move = 1 1.23281e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7291 | 1.7291 | 1.7291 | 0.0 | 75.91 Neigh | 0.18547 | 0.18547 | 0.18547 | 0.0 | 8.14 Comm | 0.095832 | 0.095832 | 0.095832 | 0.0 | 4.21 Output | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.03 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.07 Other | | 0.2651 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456830 -596.63583 -596.63583 500.41928 -187.30408 153.53571 1535.0262 -596.63583 0 1456900 -596.64296 -596.64296 46.339611 65.540145 103.11483 -29.63614 -596.64296 0 1457000 -596.64322 -596.64322 0.50252868 2.7369244 1.8920926 -3.1214309 -596.64322 0 1457100 -596.64322 -596.64322 0.15630984 7.335384 -3.4663252 -3.4001293 -596.64322 0 1457200 -596.64322 -596.64322 1.0051964 0.78805573 1.2479798 0.9795538 -596.64322 0 1457300 -596.64322 -596.64322 0.0001087452 -0.0020181094 0.0045515492 -0.0022072042 -596.64322 0 1457400 -596.64322 -596.64322 0.00079362838 0.0012979542 9.1968147e-05 0.00099096274 -596.64322 0 1457500 -596.64322 -596.64322 -4.4633921e-06 -0.00011095913 0.00014798171 -5.0412749e-05 -596.64322 0 1457532 -596.64322 -596.64322 6.6267871e-06 5.9928281e-06 7.5151987e-06 6.3723346e-06 -596.64322 0 Loop time of 1.57283 on 1 procs for 702 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.635827458 -596.643224845 -596.643224845 Force two-norm initial, final = 2.71358 2.39112e-08 Force max component initial, final = 2.60662 1.27641e-08 Final line search alpha, max atom move = 1 1.27641e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 68.91 Neigh | 0.26696 | 0.26696 | 0.26696 | 0.0 | 16.97 Comm | 0.070664 | 0.070664 | 0.070664 | 0.0 | 4.49 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0061173 | 0.0061173 | 0.0061173 | 0.0 | 0.39 Other | | 0.1449 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457532 -596.53314 -596.53314 349.14031 -141.52322 109.89931 1079.0448 -596.53314 0 1457600 -596.53664 -596.53664 10.6103 58.728757 12.17253 -39.070386 -596.53664 0 1457700 -596.53673 -596.53673 -1.0054711 -2.8042843 -2.3451615 2.1330324 -596.53673 0 1457800 -596.53674 -596.53674 -2.1212176 -4.0385071 -3.4529535 1.1278078 -596.53674 0 1457900 -596.53674 -596.53674 -0.028366849 0.86186299 -0.30894964 -0.6380139 -596.53674 0 1458000 -596.53674 -596.53674 -0.026130096 0.20301849 -0.33152392 0.050115143 -596.53674 0 1458100 -596.53674 -596.53674 0.0013820112 0.0016662414 0.0016659368 0.0008138553 -596.53674 0 1458200 -596.53674 -596.53674 0.00020017286 0.00022086014 0.00026153051 0.00011812792 -596.53674 0 1458300 -596.53674 -596.53674 -4.6942202e-07 1.2896984e-07 -4.2990908e-07 -1.1073268e-06 -596.53674 0 1458347 -596.53674 -596.53674 9.8039595e-09 -3.9981436e-08 3.4704474e-08 3.468884e-08 -596.53674 0 Loop time of 1.7855 on 1 procs for 815 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.533144811 -596.536737053 -596.536737053 Force two-norm initial, final = 1.90781 1.13774e-10 Force max component initial, final = 1.83273 6.79196e-11 Final line search alpha, max atom move = 1 6.79196e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2864 | 1.2864 | 1.2864 | 0.0 | 72.05 Neigh | 0.22447 | 0.22447 | 0.22447 | 0.0 | 12.57 Comm | 0.096107 | 0.096107 | 0.096107 | 0.0 | 5.38 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.02 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.07 Other | | 0.1768 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458347 -596.47671 -596.47671 194.40868 -59.80771 57.559707 585.47404 -596.47671 0 1458400 -596.47776 -596.47776 24.080263 -4.6369245 80.575613 -3.6978983 -596.47776 0 1458500 -596.47781 -596.47781 -0.25011541 -0.69909576 -0.62927571 0.57802523 -596.47781 0 1458600 -596.47781 -596.47781 0.012443083 0.011053614 -0.0055191136 0.031794748 -596.47781 0 1458700 -596.47781 -596.47781 0.05904752 0.16481994 0.066861001 -0.054538382 -596.47781 0 1458800 -596.47781 -596.47781 -0.034414464 -0.029443359 -0.053110335 -0.020689697 -596.47781 0 1458900 -596.47781 -596.47781 -0.00014952307 -9.7193136e-06 -0.0011429854 0.00070413551 -596.47781 0 1458942 -596.47781 -596.47781 -0.00092323823 -0.0011310105 -0.00070678621 -0.00093191804 -596.47781 0 Loop time of 1.91648 on 1 procs for 595 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.476706278 -596.477807828 -596.477807828 Force two-norm initial, final = 1.03235 2.91838e-06 Force max component initial, final = 0.99457 1.92148e-06 Final line search alpha, max atom move = 1 1.92148e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 75.91 Neigh | 0.14495 | 0.14495 | 0.14495 | 0.0 | 7.56 Comm | 0.080582 | 0.080582 | 0.080582 | 0.0 | 4.20 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.05 Other | | 0.2349 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458942 -596.46603 -596.46603 40.551178 -15.648013 17.661509 119.64004 -596.46603 0 1459000 -596.46608 -596.46608 -1.1031129 -6.961485 -0.17638729 3.8285336 -596.46608 0 1459100 -596.46608 -596.46608 -0.85486282 0.2898847 -2.1660288 -0.68844434 -596.46608 0 1459200 -596.46608 -596.46608 -0.29801675 -0.37018861 0.34750978 -0.87137143 -596.46608 0 1459300 -596.46608 -596.46608 -0.077981548 -0.42094363 0.38808228 -0.20108329 -596.46608 0 1459400 -596.46608 -596.46608 0.0040837936 0.00043229034 0.0021086542 0.0097104364 -596.46608 0 1459500 -596.46608 -596.46608 -4.51148e-05 -7.8487488e-05 -9.9145844e-05 4.2288933e-05 -596.46608 0 1459600 -596.46608 -596.46608 -2.8363419e-07 -3.5506202e-06 1.7945833e-07 2.5202593e-06 -596.46608 0 1459690 -596.46608 -596.46608 9.5767825e-10 -1.015266e-09 -3.4571116e-09 7.3454124e-09 -596.46608 0 Loop time of 1.57286 on 1 procs for 748 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.466034847 -596.46608085 -596.46608085 Force two-norm initial, final = 0.212636 5.94974e-11 Force max component initial, final = 0.203256 1.65641e-11 Final line search alpha, max atom move = 1 1.65641e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 83.04 Neigh | 0.032798 | 0.032798 | 0.032798 | 0.0 | 2.09 Comm | 0.077689 | 0.077689 | 0.077689 | 0.0 | 4.94 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.07 Other | | 0.1547 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459690 -596.50119 -596.50119 -115.2402 38.947026 -35.19163 -349.47599 -596.50119 0 1459700 -596.50149 -596.50149 -76.290379 -16.175999 -16.786472 -195.90866 -596.50149 0 1459800 -596.50157 -596.50157 -0.99007804 -0.29210792 -1.5386976 -1.1394286 -596.50157 0 1459900 -596.50158 -596.50158 0.18485633 0.84863961 0.3780637 -0.67213432 -596.50158 0 1460000 -596.50158 -596.50158 0.043227297 0.17818296 -0.17007009 0.12156902 -596.50158 0 1460100 -596.50158 -596.50158 -0.041784545 0.18995381 -0.21250251 -0.10280493 -596.50158 0 1460120 -596.50158 -596.50158 -0.022108671 -0.015238255 -0.031924708 -0.01916305 -596.50158 0 Loop time of 1.048 on 1 procs for 430 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.50118518 -596.501575176 -596.501575176 Force two-norm initial, final = 0.615909 9.26583e-05 Force max component initial, final = 0.593735 5.4235e-05 Final line search alpha, max atom move = 1 5.4235e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79132 | 0.79132 | 0.79132 | 0.0 | 75.51 Neigh | 0.11589 | 0.11589 | 0.11589 | 0.0 | 11.06 Comm | 0.036463 | 0.036463 | 0.036463 | 0.0 | 3.48 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.07 Other | | 0.1034 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460120 -596.58245 -596.58245 -247.26481 114.71022 -78.424269 -778.08039 -596.58245 0 1460200 -596.58447 -596.58447 -42.315871 -41.43089 -39.357251 -46.159472 -596.58447 0 1460300 -596.5845 -596.5845 -0.59901498 -0.29758037 -0.0017717272 -1.4976928 -596.5845 0 1460400 -596.5845 -596.5845 0.54721816 0.5134129 0.15909318 0.9691484 -596.5845 0 1460500 -596.5845 -596.5845 -0.13059124 0.10064499 -0.021604083 -0.47081463 -596.5845 0 1460600 -596.5845 -596.5845 0.11160286 0.53233857 -0.086398869 -0.11113112 -596.5845 0 1460700 -596.5845 -596.5845 0.02733972 0.039916006 -0.031041501 0.073144654 -596.5845 0 1460800 -596.5845 -596.5845 -0.18255557 -0.16011246 -0.1647596 -0.22279466 -596.5845 0 1460819 -596.5845 -596.5845 0.053191963 0.035439607 0.025539805 0.098596477 -596.5845 0 Loop time of 1.98715 on 1 procs for 699 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.582445307 -596.584497092 -596.584497092 Force two-norm initial, final = 1.37944 0.000188912 Force max component initial, final = 1.32183 0.0001675 Final line search alpha, max atom move = 1 0.0001675 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 68.90 Neigh | 0.24487 | 0.24487 | 0.24487 | 0.0 | 12.32 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 6.14 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.06 Other | | 0.2495 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460819 -596.70982 -596.70982 -402.96127 143.22922 -121.19243 -1230.9206 -596.70982 0 1460900 -596.71482 -596.71482 -46.080396 -40.516078 -50.573013 -47.152096 -596.71482 0 1461000 -596.71491 -596.71491 -1.5094077 -0.091154877 -5.0928958 0.65582745 -596.71491 0 1461100 -596.71491 -596.71491 -0.4341616 1.2125251 -0.93452499 -1.5804849 -596.71491 0 1461200 -596.71491 -596.71491 -0.58597156 -0.028223817 -0.38067237 -1.3490185 -596.71491 0 1461300 -596.71491 -596.71491 -0.28988868 0.074642948 -0.71715182 -0.22715718 -596.71491 0 1461400 -596.71491 -596.71491 -0.097548295 -0.050528422 -0.32833913 0.086222665 -596.71491 0 1461500 -596.71491 -596.71491 0.011753469 -0.022310282 0.026791072 0.030779617 -596.71491 0 1461600 -596.71491 -596.71491 -4.7330894e-05 1.736948e-05 -0.00017490554 1.5543379e-05 -596.71491 0 1461700 -596.71491 -596.71491 -7.1832256e-07 2.1316178e-06 -4.0708433e-06 -2.1574218e-07 -596.71491 0 1461800 -596.71491 -596.71491 -1.5067565e-08 -1.6960795e-08 -5.68124e-08 2.85705e-08 -596.71491 0 1461826 -596.71491 -596.71491 1.9440616e-07 2.428823e-07 1.4410579e-07 1.9623039e-07 -596.71491 0 Loop time of 2.90937 on 1 procs for 1007 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.709819652 -596.71491132 -596.71491132 Force two-norm initial, final = 2.17144 5.87815e-10 Force max component initial, final = 2.09088 4.12476e-10 Final line search alpha, max atom move = 1 4.12476e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.263 | 2.263 | 2.263 | 0.0 | 77.78 Neigh | 0.25587 | 0.25587 | 0.25587 | 0.0 | 8.79 Comm | 0.14938 | 0.14938 | 0.14938 | 0.0 | 5.13 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.02 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.06 Other | | 0.2389 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461826 -596.88356 -596.88356 -524.68355 190.212 -159.14092 -1605.1217 -596.88356 0 1461900 -596.89243 -596.89243 -25.753378 51.167708 -78.31633 -50.111512 -596.89243 0 1462000 -596.89268 -596.89268 -10.663939 -18.08047 0.18741682 -14.098764 -596.89268 0 1462100 -596.89269 -596.89269 1.094443 1.6947643 -2.0074393 3.5960039 -596.89269 0 1462200 -596.89269 -596.89269 -0.098322573 -0.08533178 -0.2794147 0.069778763 -596.89269 0 1462300 -596.89269 -596.89269 -0.043026397 -0.036664779 -0.0080039331 -0.084410479 -596.89269 0 1462378 -596.89269 -596.89269 -0.0045820904 -0.057672119 0.026997357 0.016928491 -596.89269 0 Loop time of 1.59454 on 1 procs for 552 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.883558153 -596.892687129 -596.892687129 Force two-norm initial, final = 2.83591 0.000114206 Force max component initial, final = 2.72597 9.7916e-05 Final line search alpha, max atom move = 1 9.7916e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94469 | 0.94469 | 0.94469 | 0.0 | 59.25 Neigh | 0.41512 | 0.41512 | 0.41512 | 0.0 | 26.03 Comm | 0.055441 | 0.055441 | 0.055441 | 0.0 | 3.48 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.1783 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462378 -597.10288 -597.10288 -643.1678 234.48984 -193.81389 -1970.1794 -597.10288 0 1462400 -597.11531 -597.11531 69.035071 54.688317 76.9783 75.438597 -597.11531 0 1462500 -597.11692 -597.11692 47.729174 71.553734 19.32055 52.313237 -597.11692 0 1462600 -597.11698 -597.11698 -2.8343842 -3.2966357 -4.5576518 -0.64886504 -597.11698 0 1462700 -597.11698 -597.11698 1.5229595 -4.0962922 4.439379 4.2257916 -597.11698 0 1462800 -597.11698 -597.11698 -0.058307265 -0.011910797 -0.089389685 -0.073621312 -597.11698 0 1462900 -597.11698 -597.11698 -0.1453959 -0.10945675 -0.35988668 0.033155732 -597.11698 0 1462975 -597.11698 -597.11698 0.009945683 0.012058863 -0.0076574004 0.025435587 -597.11698 0 Loop time of 2.0283 on 1 procs for 597 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.102883039 -597.11698431 -597.11698431 Force two-norm initial, final = 3.48164 6.85294e-05 Force max component initial, final = 3.34509 4.31868e-05 Final line search alpha, max atom move = 1 4.31868e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 70.31 Neigh | 0.33372 | 0.33372 | 0.33372 | 0.0 | 16.45 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 5.46 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.1564 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462975 -597.36445 -597.36445 -748.51404 262.83007 -229.3907 -2278.9815 -597.36445 0 1463000 -597.38149 -597.38149 -207.19912 -555.38446 -64.399381 -1.8135246 -597.38149 0 1463100 -597.38378 -597.38378 24.780536 75.830347 -1.1751656 -0.31357241 -597.38378 0 1463200 -597.3838 -597.3838 1.3208233 1.2892356 1.47733 1.1959043 -597.3838 0 1463300 -597.3838 -597.3838 2.6802961 4.3674903 2.452915 1.220483 -597.3838 0 1463400 -597.3838 -597.3838 0.077079277 0.11301814 -0.0041714987 0.12239119 -597.3838 0 1463500 -597.3838 -597.3838 0.0039965013 -0.017189304 0.08104599 -0.051867182 -597.3838 0 1463591 -597.3838 -597.3838 -0.0045275497 -0.0035070333 -0.012321465 0.0022458486 -597.3838 0 Loop time of 1.96482 on 1 procs for 616 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.364454632 -597.383804337 -597.383804337 Force two-norm initial, final = 4.02781 3.44834e-05 Force max component initial, final = 3.86819 2.0907e-05 Final line search alpha, max atom move = 1 2.0907e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 66.46 Neigh | 0.37193 | 0.37193 | 0.37193 | 0.0 | 18.93 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 5.21 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1834 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 183 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463591 -597.66057 -597.66057 -843.54906 277.8295 -263.90783 -2544.5689 -597.66057 0 1463600 -597.679 -597.679 -8.9212627 -682.80318 1576.1406 -920.10119 -597.679 0 1463700 -597.68437 -597.68437 -10.806232 -7.2779848 -30.563968 5.4232572 -597.68437 0 1463800 -597.68467 -597.68467 -17.136089 -5.1751422 -22.554562 -23.678562 -597.68467 0 1463900 -597.68468 -597.68468 -4.367444 6.2235244 -24.947192 5.6213354 -597.68468 0 1464000 -597.68468 -597.68468 0.10280702 -0.13670079 0.53530516 -0.090183306 -597.68468 0 1464100 -597.68468 -597.68468 0.019874689 0.42366693 -1.1553322 0.79128935 -597.68468 0 1464200 -597.68468 -597.68468 -0.11780489 -1.0766019 0.12615558 0.59703168 -597.68468 0 1464300 -597.68468 -597.68468 -0.12178584 -0.11807591 -0.13242592 -0.11485569 -597.68468 0 1464400 -597.68468 -597.68468 0.077784687 0.029883881 0.071185797 0.13228438 -597.68468 0 1464500 -597.68468 -597.68468 0.00026002945 0.00028409705 0.00033005842 0.00016593287 -597.68468 0 1464600 -597.68468 -597.68468 3.2439426e-05 0.00010149747 3.234926e-05 -3.6528454e-05 -597.68468 0 1464700 -597.68468 -597.68468 4.9107403e-06 5.9386338e-06 3.7969093e-07 8.4138961e-06 -597.68468 0 1464795 -597.68468 -597.68468 -9.7332355e-09 -2.4903923e-08 -1.1068046e-09 -3.1889793e-09 -597.68468 0 Loop time of 3.62014 on 1 procs for 1204 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.660569722 -597.68468393 -597.68468393 Force two-norm initial, final = 4.49296 9.34211e-11 Force max component initial, final = 4.31743 4.22342e-11 Final line search alpha, max atom move = 1 4.22342e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6929 | 2.6929 | 2.6929 | 0.0 | 74.39 Neigh | 0.42056 | 0.42056 | 0.42056 | 0.0 | 11.62 Comm | 0.21129 | 0.21129 | 0.21129 | 0.0 | 5.84 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.02 Modify | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.05 Other | | 0.2929 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 214 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464795 -597.97641 -597.97641 -881.15778 279.6522 -303.74824 -2619.3773 -597.97641 0 1464800 -597.99393 -597.99393 235.34955 756.74939 506.99132 -557.69206 -597.99393 0 1464900 -598.00257 -598.00257 -3.9191185 -14.172442 24.621535 -22.206449 -598.00257 0 1465000 -598.00266 -598.00266 3.4879437 7.4784812 2.4118648 0.57348518 -598.00266 0 1465100 -598.00267 -598.00267 0.33172431 1.1194091 1.5217308 -1.645967 -598.00267 0 1465200 -598.00267 -598.00267 -0.93145948 -1.1100975 -0.35250344 -1.3317775 -598.00267 0 1465300 -598.00267 -598.00267 -0.2200857 -1.1734592 0.59706474 -0.083862629 -598.00267 0 1465400 -598.00267 -598.00267 -0.035121922 -0.11453821 0.091599045 -0.082426602 -598.00267 0 1465500 -598.00267 -598.00267 -0.19223104 -0.043073504 -0.17787543 -0.35574418 -598.00267 0 1465600 -598.00267 -598.00267 -0.035948707 -0.027104983 -0.041992865 -0.038748273 -598.00267 0 1465700 -598.00267 -598.00267 -6.4730514e-05 -9.8068237e-05 -0.00015163599 5.5512682e-05 -598.00267 0 1465800 -598.00267 -598.00267 6.7124326e-06 6.3884034e-06 2.0365953e-06 1.1712299e-05 -598.00267 0 1465900 -598.00267 -598.00267 -3.0688403e-07 -3.6320849e-07 -4.5778172e-07 -9.9661872e-08 -598.00267 0 1465968 -598.00267 -598.00267 -4.4625835e-09 5.6682612e-10 -4.6267557e-09 -9.327821e-09 -598.00267 0 Loop time of 3.93064 on 1 procs for 1173 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.976412667 -598.002672416 -598.002672416 Force two-norm initial, final = 4.63207 2.15792e-11 Force max component initial, final = 4.44261 1.58214e-11 Final line search alpha, max atom move = 1 1.58214e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8427 | 2.8427 | 2.8427 | 0.0 | 72.32 Neigh | 0.5509 | 0.5509 | 0.5509 | 0.0 | 14.02 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 3.58 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 Modify | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.05 Other | | 0.3938 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465968 -598.28389 -598.28389 -836.94126 275.60659 -314.1201 -2472.3103 -598.28389 0 1466000 -598.30544 -598.30544 -339.52896 -107.75369 -287.49169 -623.34151 -598.30544 0 1466100 -598.30757 -598.30757 -9.2372036 0.60655761 -5.7560097 -22.562159 -598.30757 0 1466200 -598.30769 -598.30769 -2.4159601 -4.251101 -1.1897477 -1.8070315 -598.30769 0 1466300 -598.30769 -598.30769 1.2836114 1.5522951 2.0819383 0.21660101 -598.30769 0 1466400 -598.3077 -598.3077 0.063946372 0.8680408 -0.13940421 -0.53679747 -598.3077 0 1466500 -598.3077 -598.3077 0.0009384354 -0.03771462 0.073267856 -0.032737929 -598.3077 0 1466600 -598.3077 -598.3077 0.0073616667 0.005896655 0.0084512805 0.0077370647 -598.3077 0 1466700 -598.3077 -598.3077 0.00049747378 0.00051174151 0.00050111408 0.00047956576 -598.3077 0 1466800 -598.3077 -598.3077 -9.5586004e-08 -1.1746772e-07 -7.066385e-08 -9.862644e-08 -598.3077 0 1466825 -598.3077 -598.3077 4.2710237e-09 -5.449368e-08 -5.4743158e-08 1.2204991e-07 -598.3077 0 Loop time of 3.31567 on 1 procs for 857 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.283890085 -598.307695335 -598.307695335 Force two-norm initial, final = 4.38145 2.59716e-10 Force max component initial, final = 4.19148 2.06934e-10 Final line search alpha, max atom move = 1 2.06934e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3464 | 2.3464 | 2.3464 | 0.0 | 70.77 Neigh | 0.52861 | 0.52861 | 0.52861 | 0.0 | 15.94 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 4.74 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.02 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.05 Other | | 0.2813 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 Neighbor list builds = 210 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466825 -598.53985 -598.53985 -695.21593 239.82025 -291.2053 -2034.2627 -598.53985 0 1466900 -598.55532 -598.55532 29.043721 17.432474 38.110296 31.588393 -598.55532 0 1467000 -598.55568 -598.55568 2.9594131 9.3966213 -2.5348498 2.0164678 -598.55568 0 1467100 -598.55568 -598.55568 -0.55977946 -0.097299018 1.393359 -2.9753983 -598.55568 0 1467200 -598.55569 -598.55569 -0.49860665 -0.38700427 -0.56201544 -0.54680024 -598.55569 0 1467300 -598.55569 -598.55569 0.02699561 -0.16719614 0.046531136 0.20165183 -598.55569 0 1467400 -598.55569 -598.55569 0.0019129617 0.00081049388 -0.00092768468 0.005856076 -598.55569 0 1467500 -598.55569 -598.55569 0.00038148829 0.0004453607 0.00034659526 0.00035250892 -598.55569 0 1467600 -598.55569 -598.55569 2.2821292e-08 -2.690607e-06 -3.0366248e-06 5.7956957e-06 -598.55569 0 1467673 -598.55569 -598.55569 -2.8158738e-07 -3.3241453e-07 -4.1491836e-07 -9.7429251e-08 -598.55569 0 Loop time of 2.13026 on 1 procs for 848 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.539847453 -598.555685882 -598.555685882 Force two-norm initial, final = 3.61325 9.25484e-10 Force max component initial, final = 3.44756 7.03031e-10 Final line search alpha, max atom move = 1 7.03031e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 68.43 Neigh | 0.34852 | 0.34852 | 0.34852 | 0.0 | 16.36 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 4.98 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.06 Other | | 0.2163 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467673 -598.6894 -598.6894 -377.13083 215.06371 -214.57957 -1131.8766 -598.6894 0 1467700 -598.69399 -598.69399 -73.142844 49.859151 -19.101442 -250.18624 -598.69399 0 1467800 -598.6944 -598.6944 -3.6701235 -2.6591512 -4.4527657 -3.8984537 -598.6944 0 1467900 -598.6944 -598.6944 0.50710701 1.3672238 0.066106913 0.087990286 -598.6944 0 1468000 -598.6944 -598.6944 -0.20170161 -0.91864167 0.0086303006 0.30490654 -598.6944 0 1468100 -598.6944 -598.6944 -0.021317976 0.11615083 -0.1919158 0.011811033 -598.6944 0 1468200 -598.6944 -598.6944 -0.0072347546 -0.01791861 -0.0069818211 0.0031961667 -598.6944 0 1468300 -598.6944 -598.6944 -0.04053104 -0.072833039 -0.0061422403 -0.042617841 -598.6944 0 1468400 -598.6944 -598.6944 -0.026369471 -0.038787667 -0.025274186 -0.015046561 -598.6944 0 1468402 -598.6944 -598.6944 -0.00023825333 -0.0002328129 -5.7764795e-05 -0.00042418228 -598.6944 0 Loop time of 2.49578 on 1 procs for 729 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.689402519 -598.694404915 -598.694404915 Force two-norm initial, final = 2.04776 1.22234e-05 Force max component initial, final = 1.91768 2.61799e-06 Final line search alpha, max atom move = 1 2.61799e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.944 | 1.944 | 1.944 | 0.0 | 77.89 Neigh | 0.17145 | 0.17145 | 0.17145 | 0.0 | 6.87 Comm | 0.096514 | 0.096514 | 0.096514 | 0.0 | 3.87 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.02 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.05 Other | | 0.282 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468402 -598.68435 -598.68435 31.672934 133.83363 -113.11523 74.300405 -598.68435 0 1468500 -598.68437 -598.68437 0.096098667 0.59515067 -0.9290355 0.62218083 -598.68437 0 1468600 -598.68437 -598.68437 -0.30175921 0.31991179 -0.89222813 -0.33296128 -598.68437 0 1468700 -598.68437 -598.68437 -0.12486579 -0.79464861 0.41416448 0.0058867613 -598.68437 0 1468800 -598.68437 -598.68437 0.099280858 -0.052311697 0.30569801 0.044456261 -598.68437 0 1468900 -598.68437 -598.68437 0.0041653835 0.0023554839 0.0053482092 0.0047924576 -598.68437 0 1469000 -598.68437 -598.68437 -0.00010648468 -0.00018354111 -0.00013049572 -5.417195e-06 -598.68437 0 1469100 -598.68437 -598.68437 3.2326506e-06 1.146541e-05 5.5154332e-07 -2.3190013e-06 -598.68437 0 1469181 -598.68437 -598.68437 1.6364583e-07 1.8590241e-07 1.5392673e-07 1.5110834e-07 -598.68437 0 Loop time of 1.60661 on 1 procs for 779 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.684348285 -598.684374241 -598.684374241 Force two-norm initial, final = 0.324023 5.9726e-10 Force max component initial, final = 0.226712 3.1491e-10 Final line search alpha, max atom move = 1 3.1491e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3199 | 1.3199 | 1.3199 | 0.0 | 82.15 Neigh | 0.088725 | 0.088725 | 0.088725 | 0.0 | 5.52 Comm | 0.056166 | 0.056166 | 0.056166 | 0.0 | 3.50 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.08 Other | | 0.1402 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469181 -598.51551 -598.51551 495.50094 54.070654 14.114469 1418.3177 -598.51551 0 1469200 -598.52157 -598.52157 -10.738007 -101.3439 189.90872 -120.77885 -598.52157 0 1469300 -598.52244 -598.52244 -78.704316 -54.284479 -161.45338 -20.375095 -598.52244 0 1469400 -598.52248 -598.52248 -0.70597061 -0.66132446 -0.82019133 -0.63639604 -598.52248 0 1469500 -598.52248 -598.52248 -7.9025341 -10.864646 -7.9257892 -4.917167 -598.52248 0 1469600 -598.52248 -598.52248 -0.019513408 -0.14156859 0.0017014569 0.081326907 -598.52248 0 1469700 -598.52248 -598.52248 -0.063121308 -0.11712026 -0.02742346 -0.044820203 -598.52248 0 1469800 -598.52248 -598.52248 -0.042954694 -0.0088463373 -0.013227447 -0.1067903 -598.52248 0 1469900 -598.52248 -598.52248 -7.8735856e-05 -8.1348791e-05 -4.0331474e-05 -0.0001145273 -598.52248 0 1469908 -598.52248 -598.52248 -0.0057531256 -0.0086074476 -0.0020801323 -0.0065717971 -598.52248 0 Loop time of 2.23718 on 1 procs for 727 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.515510956 -598.522477631 -598.522477631 Force two-norm initial, final = 2.48375 1.88815e-05 Force max component initial, final = 2.40264 1.45846e-05 Final line search alpha, max atom move = 1 1.45846e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 76.59 Neigh | 0.273 | 0.273 | 0.273 | 0.0 | 12.20 Comm | 0.093556 | 0.093556 | 0.093556 | 0.0 | 4.18 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.06 Other | | 0.1555 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469908 -598.22312 -598.22312 858.21477 -76.178131 120.65464 2530.1678 -598.22312 0 1470000 -598.24426 -598.24426 -0.94454216 -0.63235135 3.6882516 -5.8895267 -598.24426 0 1470100 -598.24444 -598.24444 -0.8158854 -1.7853 1.4333405 -2.0956966 -598.24444 0 1470200 -598.24444 -598.24444 -0.3407397 -0.46004755 0.080192471 -0.64236402 -598.24444 0 1470300 -598.24444 -598.24444 -0.12765013 0.18224077 0.0075939841 -0.57278515 -598.24444 0 1470400 -598.24444 -598.24444 0.0057562545 0.020986765 0.005693128 -0.0094111299 -598.24444 0 1470500 -598.24444 -598.24444 0.0025714826 0.0058079302 0.0017731448 0.00013337281 -598.24444 0 1470600 -598.24444 -598.24444 0.00022689009 0.00034661748 0.0001498176 0.00018423518 -598.24444 0 1470694 -598.24444 -598.24444 1.7164245e-08 -5.8881991e-08 3.941953e-07 -2.8382057e-07 -598.24444 0 Loop time of 2.38725 on 1 procs for 786 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.223123071 -598.24444245 -598.24444245 Force two-norm initial, final = 4.43548 8.31048e-10 Force max component initial, final = 4.28691 6.68082e-10 Final line search alpha, max atom move = 1 6.68082e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8102 | 1.8102 | 1.8102 | 0.0 | 75.83 Neigh | 0.21444 | 0.21444 | 0.21444 | 0.0 | 8.98 Comm | 0.1041 | 0.1041 | 0.1041 | 0.0 | 4.36 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.06 Other | | 0.2567 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470694 -597.86994 -597.86994 1090.467 -159.78215 189.07187 3242.1113 -597.86994 0 1470700 -597.89202 -597.89202 -435.29862 -579.69503 -266.42446 -459.77638 -597.89202 0 1470800 -597.90308 -597.90308 32.131845 113.02851 -7.0871182 -9.5458604 -597.90308 0 1470900 -597.90321 -597.90321 0.57860906 0.096367326 -0.19417529 1.8336352 -597.90321 0 1471000 -597.90322 -597.90322 0.16823339 0.11317633 0.049912322 0.34161153 -597.90322 0 1471100 -597.90322 -597.90322 0.099406877 0.25206034 0.13086021 -0.084699923 -597.90322 0 1471200 -597.90322 -597.90322 0.074201284 -0.12039507 0.051842858 0.29115607 -597.90322 0 1471300 -597.90322 -597.90322 0.081078775 -0.018561624 0.14747784 0.11432011 -597.90322 0 1471400 -597.90322 -597.90322 0.006664144 0.0090080326 -0.00049531416 0.011479713 -597.90322 0 1471500 -597.90322 -597.90322 3.5446219e-05 -4.4940919e-05 4.5043437e-05 0.00010623614 -597.90322 0 1471600 -597.90322 -597.90322 0.00020381629 0.00014011266 0.00030716177 0.00016417443 -597.90322 0 1471680 -597.90322 -597.90322 1.2641243e-06 2.5477645e-06 9.3804572e-06 -8.1358488e-06 -597.90322 0 Loop time of 3.76183 on 1 procs for 986 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.869941802 -597.903220979 -597.903220979 Force two-norm initial, final = 5.6875 2.15759e-08 Force max component initial, final = 5.49497 1.59044e-08 Final line search alpha, max atom move = 1 1.59044e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7788 | 2.7788 | 2.7788 | 0.0 | 73.87 Neigh | 0.36758 | 0.36758 | 0.36758 | 0.0 | 9.77 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 4.49 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.01 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.05 Other | | 0.4441 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471680 -597.50752 -597.50752 1166.951 -217.29855 217.04656 3501.1048 -597.50752 0 1471700 -597.54038 -597.54038 382.22098 843.91046 536.73723 -233.98476 -597.54038 0 1471800 -597.54514 -597.54514 -12.96893 -29.960161 17.247172 -26.193801 -597.54514 0 1471900 -597.5452 -597.5452 -0.79843497 -1.1146877 -0.41293066 -0.86768652 -597.5452 0 1472000 -597.5452 -597.5452 0.82307947 0.56563771 0.6677832 1.2358175 -597.5452 0 1472100 -597.54521 -597.54521 0.28933585 0.46191836 -0.038211958 0.44430114 -597.54521 0 1472200 -597.54521 -597.54521 0.1713055 0.30705098 -0.010508214 0.21737372 -597.54521 0 1472300 -597.54521 -597.54521 0.37642476 0.71839826 -0.039012658 0.44988869 -597.54521 0 1472400 -597.54521 -597.54521 -0.66421335 -1.9339257 -0.059388195 0.00067382748 -597.54521 0 1472500 -597.54521 -597.54521 -0.053391541 0.060046058 -0.052752083 -0.1674686 -597.54521 0 1472600 -597.54521 -597.54521 0.009318502 0.019065885 0.011119023 -0.0022294024 -597.54521 0 1472700 -597.54521 -597.54521 -2.3839677e-05 -3.3980102e-05 -1.1906812e-05 -2.5632117e-05 -597.54521 0 1472800 -597.54521 -597.54521 -5.2865855e-06 -5.4898553e-06 -5.6529614e-06 -4.7169398e-06 -597.54521 0 1472814 -597.54521 -597.54521 -4.9372805e-08 2.2122867e-08 -5.0467924e-08 -1.1977336e-07 -597.54521 0 Loop time of 3.28247 on 1 procs for 1134 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.507516869 -597.545206984 -597.545206984 Force two-norm initial, final = 6.14517 2.76816e-10 Force max component initial, final = 5.93641 2.03073e-10 Final line search alpha, max atom move = 1 2.03073e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4906 | 2.4906 | 2.4906 | 0.0 | 75.88 Neigh | 0.30604 | 0.30604 | 0.30604 | 0.0 | 9.32 Comm | 0.16115 | 0.16115 | 0.16115 | 0.0 | 4.91 Output | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.06 Other | | 0.3218 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472814 -597.16682 -597.16682 1125.6586 -264.33075 217.83919 3423.4674 -597.16682 0 1472900 -597.20178 -597.20178 -18.546613 -22.963089 -22.900245 -9.7765048 -597.20178 0 1473000 -597.2023 -597.2023 -12.234463 -16.090381 -7.6305773 -12.982432 -597.2023 0 1473100 -597.2023 -597.2023 -1.0010256 -6.8896894 2.4375471 1.4490655 -597.2023 0 1473200 -597.2023 -597.2023 0.2396549 -0.060976709 0.62938294 0.15055848 -597.2023 0 1473300 -597.2023 -597.2023 0.026590286 0.026767907 0.048668275 0.0043346751 -597.2023 0 1473400 -597.2023 -597.2023 -0.069322333 -0.01740872 -0.12220109 -0.068357189 -597.2023 0 1473500 -597.2023 -597.2023 -0.016444424 -0.027830447 0.016002848 -0.037505674 -597.2023 0 1473600 -597.2023 -597.2023 0.0014726821 0.00045151589 0.0019422916 0.0020242387 -597.2023 0 1473700 -597.2023 -597.2023 -6.397549e-05 -0.0011461197 -0.0006492209 0.0016034141 -597.2023 0 1473800 -597.2023 -597.2023 -0.0010461291 -0.00074739836 -0.0014033131 -0.00098767601 -597.2023 0 1473900 -597.2023 -597.2023 -2.7255131e-06 -0.0013737853 0.0011141024 0.00025150638 -597.2023 0 1473969 -597.2023 -597.2023 -6.3137621e-07 -1.5629232e-06 -1.7361738e-05 1.7030533e-05 -597.2023 0 Loop time of 2.96294 on 1 procs for 1155 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.16681796 -597.202302884 -597.202302884 Force two-norm initial, final = 6.01351 4.14173e-08 Force max component initial, final = 5.80741 2.94633e-08 Final line search alpha, max atom move = 1 2.94633e-08 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2983 | 2.2983 | 2.2983 | 0.0 | 77.57 Neigh | 0.20189 | 0.20189 | 0.20189 | 0.0 | 6.81 Comm | 0.1441 | 0.1441 | 0.1441 | 0.0 | 4.86 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.02 Modify | 0.015771 | 0.015771 | 0.015771 | 0.0 | 0.53 Other | | 0.3023 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 184 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473969 -596.86404 -596.86404 1038.6732 -256.72523 219.28542 3153.4593 -596.86404 0 1474000 -596.89129 -596.89129 53.402666 88.995635 -4.7192177 75.931581 -596.89129 0 1474100 -596.89373 -596.89373 12.07568 20.219588 -10.328095 26.335545 -596.89373 0 1474200 -596.89378 -596.89378 1.5574392 4.247861 -0.52662745 0.95108401 -596.89378 0 1474300 -596.89379 -596.89379 0.45712674 -0.53458021 0.18742331 1.7185371 -596.89379 0 1474400 -596.89379 -596.89379 0.090997778 -0.13703033 0.28724274 0.12278092 -596.89379 0 1474500 -596.89379 -596.89379 0.034378235 0.040201565 0.026295542 0.0366376 -596.89379 0 1474600 -596.89379 -596.89379 0.0018577321 0.0022325492 0.0018629925 0.0014776545 -596.89379 0 1474700 -596.89379 -596.89379 -1.1506786e-07 6.8621255e-06 3.7834731e-06 -1.0990802e-05 -596.89379 0 1474768 -596.89379 -596.89379 -2.3197418e-07 -1.376091e-07 -3.475135e-07 -2.1079995e-07 -596.89379 0 Loop time of 2.86399 on 1 procs for 799 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.864042007 -596.893788202 -596.893788202 Force two-norm initial, final = 5.53988 7.29574e-10 Force max component initial, final = 5.35181 5.89999e-10 Final line search alpha, max atom move = 1 5.89999e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1226 | 2.1226 | 2.1226 | 0.0 | 74.11 Neigh | 0.41364 | 0.41364 | 0.41364 | 0.0 | 14.44 Comm | 0.099318 | 0.099318 | 0.099318 | 0.0 | 3.47 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.02 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.06 Other | | 0.2263 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 198 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474768 -596.60595 -596.60595 879.6046 -251.09219 173.87758 2716.0284 -596.60595 0 1474800 -596.62602 -596.62602 57.323923 -189.2933 67.134186 294.13089 -596.62602 0 1474900 -596.6282 -596.6282 28.183968 131.83785 5.492475 -52.778419 -596.6282 0 1475000 -596.62832 -596.62832 0.13907229 11.310879 -2.8126957 -8.080966 -596.62832 0 1475100 -596.62832 -596.62832 -0.35753675 -2.8038692 1.0282832 0.7029758 -596.62832 0 1475200 -596.62832 -596.62832 -0.29511052 -1.3574587 0.77142511 -0.29929799 -596.62832 0 1475300 -596.62832 -596.62832 0.0020413081 0.25689057 0.30255801 -0.55332466 -596.62832 0 1475400 -596.62832 -596.62832 0.70402266 0.3867106 0.72502193 1.0003355 -596.62832 0 1475500 -596.62832 -596.62832 -0.25202395 0.66359389 -0.30895989 -1.1107059 -596.62832 0 1475600 -596.62832 -596.62832 -0.069430039 -0.099996956 -0.061015938 -0.047277223 -596.62832 0 1475700 -596.62832 -596.62832 -9.017536e-05 -1.7317541e-06 -0.00019976969 -6.9024631e-05 -596.62832 0 1475800 -596.62832 -596.62832 -9.7290051e-08 -9.2881819e-08 -2.9680734e-08 -1.693076e-07 -596.62832 0 1475836 -596.62832 -596.62832 9.7707211e-08 9.4042696e-09 6.5825883e-08 2.1789148e-07 -596.62832 0 Loop time of 3.89203 on 1 procs for 1068 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.605954905 -596.628320892 -596.628320892 Force two-norm initial, final = 4.7752 4.48951e-10 Force max component initial, final = 4.61144 3.69944e-10 Final line search alpha, max atom move = 1 3.69944e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8616 | 2.8616 | 2.8616 | 0.0 | 73.53 Neigh | 0.46429 | 0.46429 | 0.46429 | 0.0 | 11.93 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 4.20 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.01 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.05 Other | | 0.3999 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 216 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475836 -596.39391 -596.39391 732.4465 -221.27834 144.18508 2274.4328 -596.39391 0 1475900 -596.40881 -596.40881 62.785198 13.895264 48.933084 125.52725 -596.40881 0 1476000 -596.40948 -596.40948 -20.318855 23.670204 -41.669401 -42.957367 -596.40948 0 1476100 -596.40949 -596.40949 -2.7407428 -1.5231257 -1.5823687 -5.1167339 -596.40949 0 1476200 -596.40949 -596.40949 -0.64719202 -0.88214547 -0.87892725 -0.18050333 -596.40949 0 1476300 -596.40949 -596.40949 -0.44556259 -0.2284253 -0.89218333 -0.21607915 -596.40949 0 1476400 -596.40949 -596.40949 -0.046715175 -0.13432875 0.014009662 -0.019826438 -596.40949 0 1476500 -596.40949 -596.40949 -0.066125239 -0.0057657273 -0.11821142 -0.074398571 -596.40949 0 1476600 -596.40949 -596.40949 0.00017533585 -0.001583631 0.0025062238 -0.00039658521 -596.40949 0 1476700 -596.40949 -596.40949 0.00048439311 -0.00058792686 0.00060007666 0.0014410295 -596.40949 0 1476800 -596.40949 -596.40949 1.7308227e-06 2.0888253e-06 1.4128464e-06 1.6907965e-06 -596.40949 0 1476900 -596.40949 -596.40949 -1.9669081e-06 -1.3786696e-06 -2.6538941e-06 -1.8681606e-06 -596.40949 0 1476919 -596.40949 -596.40949 -5.8686565e-06 -2.0220704e-06 -9.6906823e-06 -5.8932168e-06 -596.40949 0 Loop time of 3.22011 on 1 procs for 1083 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.393908904 -596.409490009 -596.409490009 Force two-norm initial, final = 3.99791 1.9605e-08 Force max component initial, final = 3.86315 1.64645e-08 Final line search alpha, max atom move = 1 1.64645e-08 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4245 | 2.4245 | 2.4245 | 0.0 | 75.29 Neigh | 0.35401 | 0.35401 | 0.35401 | 0.0 | 10.99 Comm | 0.1409 | 0.1409 | 0.1409 | 0.0 | 4.38 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.02 Modify | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.06 Other | | 0.2981 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 162 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476919 -596.22812 -596.22812 567.62898 -180.37636 108.21097 1775.0523 -596.22812 0 1477000 -596.23765 -596.23765 -32.809506 25.991362 -27.820422 -96.599457 -596.23765 0 1477100 -596.23779 -596.23779 -1.1530959 -0.11284077 -2.2005543 -1.1458928 -596.23779 0 1477200 -596.2378 -596.2378 0.44729153 0.95194131 0.65520073 -0.26526745 -596.2378 0 1477300 -596.2378 -596.2378 0.015748272 0.020212823 0.015408449 0.011623544 -596.2378 0 1477400 -596.2378 -596.2378 0.002291511 0.0023381775 0.0016981219 0.0028382336 -596.2378 0 1477500 -596.2378 -596.2378 0.0075438516 0.0096254942 0.0058181403 0.0071879202 -596.2378 0 1477552 -596.2378 -596.2378 -0.00029904927 0.00106568 -0.00015888108 -0.0018039467 -596.2378 0 Loop time of 1.50123 on 1 procs for 633 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.228115375 -596.237796036 -596.237796036 Force two-norm initial, final = 3.12149 3.85453e-06 Force max component initial, final = 3.01593 3.06501e-06 Final line search alpha, max atom move = 1 3.06501e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 70.11 Neigh | 0.19629 | 0.19629 | 0.19629 | 0.0 | 13.08 Comm | 0.061592 | 0.061592 | 0.061592 | 0.0 | 4.10 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.03 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.09 Other | | 0.1891 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477552 -596.10771 -596.10771 404.72821 -148.42439 77.614824 1284.9942 -596.10771 0 1477600 -596.11255 -596.11255 2.9223654 -2.8049857 57.83273 -46.260648 -596.11255 0 1477700 -596.11283 -596.11283 -64.220104 -59.51038 -100.62063 -32.529303 -596.11283 0 1477800 -596.11286 -596.11286 -0.89497464 -1.7446144 -2.4710144 1.5307049 -596.11286 0 1477900 -596.11286 -596.11286 0.032136116 -0.0050189168 0.027616774 0.073810489 -596.11286 0 1478000 -596.11286 -596.11286 -0.0017146521 0.0024819036 -0.0047739071 -0.002851953 -596.11286 0 1478047 -596.11286 -596.11286 0.0011310169 0.00041252395 0.0032774089 -0.00029688216 -596.11286 0 Loop time of 1.62608 on 1 procs for 495 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.107708097 -596.112862623 -596.112862623 Force two-norm initial, final = 2.26288 5.76826e-06 Force max component initial, final = 2.18385 5.57093e-06 Final line search alpha, max atom move = 1 5.57093e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 69.96 Neigh | 0.29337 | 0.29337 | 0.29337 | 0.0 | 18.04 Comm | 0.05173 | 0.05173 | 0.05173 | 0.0 | 3.18 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.1422 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478047 -596.03188 -596.03188 262.97238 -88.658947 55.351869 822.22423 -596.03188 0 1478100 -596.0339 -596.0339 -2.7841564 -19.205902 -4.1663793 15.019812 -596.0339 0 1478200 -596.03397 -596.03397 -1.3413137 0.65017929 -2.7006471 -1.9734731 -596.03397 0 1478300 -596.03398 -596.03398 -1.0443799 -1.9577871 -2.7881672 1.6128146 -596.03398 0 1478400 -596.03398 -596.03398 -0.55900137 -0.88074061 -0.36606002 -0.43020349 -596.03398 0 1478500 -596.03398 -596.03398 0.05494783 -0.093014145 0.21607457 0.041783061 -596.03398 0 1478600 -596.03398 -596.03398 -0.084400117 -0.053884221 -0.11708761 -0.082228515 -596.03398 0 1478700 -596.03398 -596.03398 0.023849067 0.026319444 -0.016704177 0.061931935 -596.03398 0 1478800 -596.03398 -596.03398 -0.013317035 -0.038621688 0.036631409 -0.037960826 -596.03398 0 1478888 -596.03398 -596.03398 -0.039552044 -0.050992753 -0.022594111 -0.045069267 -596.03398 0 Loop time of 2.75852 on 1 procs for 841 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.03188108 -596.03397673 -596.03397673 Force two-norm initial, final = 1.44613 0.000124825 Force max component initial, final = 1.39764 8.66908e-05 Final line search alpha, max atom move = 1 8.66908e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1648 | 2.1648 | 2.1648 | 0.0 | 78.48 Neigh | 0.19761 | 0.19761 | 0.19761 | 0.0 | 7.16 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 4.02 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.05 Other | | 0.2834 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 153 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478888 -596.00005 -596.00005 114.22092 -25.150883 21.64082 346.17283 -596.00005 0 1478900 -596.00036 -596.00036 2.564874 5.8482879 9.2195037 -7.3731697 -596.00036 0 1479000 -596.00043 -596.00043 0.81699207 1.2571046 -1.9161035 3.1099751 -596.00043 0 1479100 -596.00043 -596.00043 -0.3826058 -0.71424217 -0.68432642 0.25075119 -596.00043 0 1479200 -596.00043 -596.00043 -0.013085098 0.30840109 0.11501653 -0.46267292 -596.00043 0 1479300 -596.00043 -596.00043 -0.2686256 -0.45855058 -0.41100754 0.063681327 -596.00043 0 1479400 -596.00043 -596.00043 -0.043216605 -0.10555596 0.0037515803 -0.027845431 -596.00043 0 1479500 -596.00043 -596.00043 -0.015731412 -0.036251792 -0.0031666683 -0.0077757757 -596.00043 0 1479600 -596.00043 -596.00043 -1.7473831e-05 -1.4375194e-05 -3.7645981e-05 -4.0031665e-07 -596.00043 0 1479666 -596.00043 -596.00043 -1.2062491e-05 -3.8671279e-06 -4.9590449e-06 -2.7361302e-05 -596.00043 0 Loop time of 2.75515 on 1 procs for 778 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.00005272 -596.000434378 -596.000434378 Force two-norm initial, final = 0.60705 6.57842e-08 Force max component initial, final = 0.588508 4.65154e-08 Final line search alpha, max atom move = 1 4.65154e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1159 | 2.1159 | 2.1159 | 0.0 | 76.80 Neigh | 0.21266 | 0.21266 | 0.21266 | 0.0 | 7.72 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 5.48 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.02 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.06 Other | | 0.2737 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479666 -596.0119 -596.0119 -38.772607 8.7187354 -3.2702719 -121.76629 -596.0119 0 1479700 -596.01194 -596.01194 -0.79825937 -3.3929104 8.2683356 -7.2702033 -596.01194 0 1479800 -596.01194 -596.01194 -0.9569626 1.1524677 -4.3613967 0.33804126 -596.01194 0 1479900 -596.01194 -596.01194 0.16152541 -0.09209354 1.2764667 -0.69979693 -596.01194 0 1480000 -596.01194 -596.01194 0.25979259 0.83556605 0.48916557 -0.54535385 -596.01194 0 1480100 -596.01194 -596.01194 -0.007522718 -0.02134682 0.012295249 -0.013516583 -596.01194 0 1480132 -596.01194 -596.01194 0.0002754882 -0.052227338 0.032352549 0.020701254 -596.01194 0 Loop time of 1.69047 on 1 procs for 466 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.011899276 -596.011942639 -596.011942639 Force two-norm initial, final = 0.212474 0.00015717 Force max component initial, final = 0.207019 8.87918e-05 Final line search alpha, max atom move = 1 8.87918e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 80.49 Neigh | 0.096473 | 0.096473 | 0.096473 | 0.0 | 5.71 Comm | 0.069125 | 0.069125 | 0.069125 | 0.0 | 4.09 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.05 Other | | 0.1631 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480132 -596.06764 -596.06764 -171.16449 72.513133 -33.56803 -552.43858 -596.06764 0 1480200 -596.06862 -596.06862 -5.5214063 -24.3903 2.0983766 5.7277049 -596.06862 0 1480300 -596.06866 -596.06866 -8.1251985 4.6041708 -24.567074 -4.4126923 -596.06866 0 1480400 -596.06866 -596.06866 0.052865355 -0.88669174 0.32265914 0.72262867 -596.06866 0 1480500 -596.06866 -596.06866 -0.2417414 0.74327623 -0.42595283 -1.0425476 -596.06866 0 1480600 -596.06866 -596.06866 0.087140444 0.28397825 -0.26420397 0.24164706 -596.06866 0 1480700 -596.06866 -596.06866 0.017672632 0.085419658 -0.08578963 0.053387868 -596.06866 0 1480800 -596.06866 -596.06866 0.057453568 0.22558902 0.014213409 -0.067441728 -596.06866 0 1480900 -596.06866 -596.06866 0.0020446962 0.0016630758 0.0023760681 0.0020949448 -596.06866 0 1481000 -596.06866 -596.06866 -9.123296e-05 -0.00010618064 -6.7492439e-05 -0.0001000258 -596.06866 0 1481100 -596.06866 -596.06866 7.2574944e-06 8.9652006e-06 6.5282096e-06 6.2790731e-06 -596.06866 0 1481139 -596.06866 -596.06866 -7.1790748e-08 -3.697544e-07 -2.0342045e-07 3.5780261e-07 -596.06866 0 Loop time of 2.43463 on 1 procs for 1007 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.067644299 -596.068664494 -596.068664494 Force two-norm initial, final = 0.974579 9.44748e-10 Force max component initial, final = 0.939203 6.2856e-10 Final line search alpha, max atom move = 1 6.2856e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 73.56 Neigh | 0.2102 | 0.2102 | 0.2102 | 0.0 | 8.63 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 6.16 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.02 Modify | 0.0020087 | 0.0020087 | 0.0020087 | 0.0 | 0.08 Other | | 0.2811 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481139 -596.16747 -596.16747 -311.43488 111.91235 -59.803263 -986.41373 -596.16747 0 1481200 -596.1707 -596.1707 9.7207319 14.659068 16.092603 -1.5894752 -596.1707 0 1481300 -596.17077 -596.17077 4.075885 0.91629849 6.6026052 4.7087512 -596.17077 0 1481400 -596.17077 -596.17077 -0.39815931 -0.74572593 -0.63862406 0.18987205 -596.17077 0 1481500 -596.17077 -596.17077 0.29869553 0.082710831 0.29734681 0.51602896 -596.17077 0 1481535 -596.17077 -596.17077 -0.1074186 -0.13207777 -0.14455412 -0.045623914 -596.17077 0 Loop time of 1.28082 on 1 procs for 396 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.167466544 -596.170767112 -596.170767112 Force two-norm initial, final = 1.73631 0.000367269 Force max component initial, final = 1.67686 0.000245701 Final line search alpha, max atom move = 1 0.000245701 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90481 | 0.90481 | 0.90481 | 0.0 | 70.64 Neigh | 0.16737 | 0.16737 | 0.16737 | 0.0 | 13.07 Comm | 0.058029 | 0.058029 | 0.058029 | 0.0 | 4.53 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.1497 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 136 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481535 -596.31221 -596.31221 -446.00512 148.17152 -82.423162 -1403.7637 -596.31221 0 1481600 -596.31889 -596.31889 -26.665297 -82.880497 -22.141785 25.026392 -596.31889 0 1481700 -596.31903 -596.31903 9.4643062 2.8489563 14.156576 11.387386 -596.31903 0 1481800 -596.31903 -596.31903 0.24168511 1.8197828 -0.76201749 -0.33270998 -596.31903 0 1481900 -596.31903 -596.31903 1.312459 1.7775715 1.3292348 0.83057077 -596.31903 0 1482000 -596.31903 -596.31903 0.012450559 0.018840061 0.050640292 -0.032128676 -596.31903 0 1482100 -596.31903 -596.31903 9.301684e-05 0.00030187337 0.00015441903 -0.00017724188 -596.31903 0 1482200 -596.31903 -596.31903 -6.3674955e-06 9.5354887e-05 5.7520398e-05 -0.00017197777 -596.31903 0 1482300 -596.31903 -596.31903 -1.7998477e-06 -1.5911851e-06 9.9734805e-07 -4.805706e-06 -596.31903 0 1482324 -596.31903 -596.31903 -1.0838726e-08 -7.1461092e-08 -1.5599292e-07 1.9493784e-07 -596.31903 0 Loop time of 2.66936 on 1 procs for 789 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.312210829 -596.31903465 -596.31903465 Force two-norm initial, final = 2.46885 4.4301e-10 Force max component initial, final = 2.38596 3.31335e-10 Final line search alpha, max atom move = 1 3.31335e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9398 | 1.9398 | 1.9398 | 0.0 | 72.67 Neigh | 0.31743 | 0.31743 | 0.31743 | 0.0 | 11.89 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 4.46 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.04 Other | | 0.2914 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482324 -596.50292 -596.50292 -591.17255 166.08646 -121.88389 -1817.7202 -596.50292 0 1482400 -596.51414 -596.51414 25.992244 6.6325647 32.98306 38.361107 -596.51414 0 1482500 -596.5145 -596.5145 0.61710736 1.9805794 1.8862141 -2.0154714 -596.5145 0 1482600 -596.51451 -596.51451 -0.94341753 -0.24153961 1.3209061 -3.9096191 -596.51451 0 1482700 -596.51451 -596.51451 -0.068908463 -0.055931837 -0.072737963 -0.078055588 -596.51451 0 1482800 -596.51451 -596.51451 -0.15243462 -0.19670044 -0.02044884 -0.24015458 -596.51451 0 1482900 -596.51451 -596.51451 -0.0519997 -0.056598986 -0.014906163 -0.084493952 -596.51451 0 1482956 -596.51451 -596.51451 -0.048687428 -0.020658537 -0.069502792 -0.055900957 -596.51451 0 Loop time of 1.58277 on 1 procs for 632 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.502917478 -596.514505748 -596.514505748 Force two-norm initial, final = 3.19352 0.000301406 Force max component initial, final = 3.08886 0.000118075 Final line search alpha, max atom move = 1 0.000118075 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 64.28 Neigh | 0.30117 | 0.30117 | 0.30117 | 0.0 | 19.03 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 7.88 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.07 Other | | 0.1381 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482956 -596.73978 -596.73978 -716.18926 190.90964 -141.28496 -2198.1925 -596.73978 0 1483000 -596.75603 -596.75603 -22.590771 -16.328479 -16.681038 -34.762798 -596.75603 0 1483100 -596.75707 -596.75707 -3.2438568 -4.5421737 -2.849166 -2.3402307 -596.75707 0 1483200 -596.75711 -596.75711 -0.58098703 0.6547243 -0.38597005 -2.0117153 -596.75711 0 1483300 -596.75711 -596.75711 1.2868571 0.89817399 1.0988072 1.86359 -596.75711 0 1483400 -596.75711 -596.75711 0.78591214 1.6293783 -0.025407058 0.75376515 -596.75711 0 1483500 -596.75711 -596.75711 0.21186312 0.41495774 -0.30528419 0.5259158 -596.75711 0 1483600 -596.75711 -596.75711 -0.42029608 -1.0820296 -0.077691269 -0.10116735 -596.75711 0 1483700 -596.75711 -596.75711 0.0061518724 -0.039986001 -0.00055243648 0.058994054 -596.75711 0 1483768 -596.75711 -596.75711 0.049138651 0.034926868 0.023841304 0.088647781 -596.75711 0 Loop time of 1.88102 on 1 procs for 812 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.739777347 -596.757107673 -596.757107673 Force two-norm initial, final = 3.86005 0.000180961 Force max component initial, final = 3.7343 0.000150597 Final line search alpha, max atom move = 1 0.000150597 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3185 | 1.3185 | 1.3185 | 0.0 | 70.10 Neigh | 0.24455 | 0.24455 | 0.24455 | 0.0 | 13.00 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 5.59 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.07 Other | | 0.211 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 165 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483768 -597.02153 -597.02153 -818.94549 213.9218 -156.79127 -2513.967 -597.02153 0 1483800 -597.04273 -597.04273 27.512591 139.35827 76.125926 -132.94643 -597.04273 0 1483900 -597.04476 -597.04476 0.52325234 -0.13974453 -9.298295 11.007797 -597.04476 0 1484000 -597.04488 -597.04488 0.43873196 1.3630736 0.69228425 -0.73916196 -597.04488 0 1484100 -597.04488 -597.04488 1.0828016 6.1899191 0.40132257 -3.3428368 -597.04488 0 1484200 -597.04488 -597.04488 0.018645711 0.049386855 0.21498223 -0.20843195 -597.04488 0 1484300 -597.04488 -597.04488 -0.039115662 0.20471424 0.28631384 -0.60837507 -597.04488 0 1484373 -597.04488 -597.04488 0.0037345275 0.0034795773 0.0015598521 0.006164153 -597.04488 0 Loop time of 1.37158 on 1 procs for 605 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.021525196 -597.044884171 -597.044884171 Force two-norm initial, final = 4.41571 1.33666e-05 Force max component initial, final = 4.2692 1.04681e-05 Final line search alpha, max atom move = 1 1.04681e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89702 | 0.89702 | 0.89702 | 0.0 | 65.40 Neigh | 0.28278 | 0.28278 | 0.28278 | 0.0 | 20.62 Comm | 0.061974 | 0.061974 | 0.061974 | 0.0 | 4.52 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.09 Other | | 0.1283 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 220 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484373 -597.34256 -597.34256 -929.17272 203.17529 -182.92254 -2807.7709 -597.34256 0 1484400 -597.36968 -597.36968 163.8291 119.17271 154.87185 217.44274 -597.36968 0 1484500 -597.37165 -597.37165 26.888322 -12.606799 -8.6473762 101.91914 -597.37165 0 1484600 -597.37186 -597.37186 11.196583 28.157475 43.003445 -37.571171 -597.37186 0 1484700 -597.37187 -597.37187 0.061020572 0.27236521 0.73336616 -0.82266966 -597.37187 0 1484800 -597.37187 -597.37187 -0.21446727 0.11367269 -0.36940905 -0.38766546 -597.37187 0 1484900 -597.37187 -597.37187 -0.10542346 0.058395819 -0.56588137 0.19121517 -597.37187 0 1485000 -597.37187 -597.37187 0.055268428 0.10462398 -0.0054286173 0.06660992 -597.37187 0 1485100 -597.37187 -597.37187 -0.067218007 -0.067900504 -0.059454052 -0.074299466 -597.37187 0 1485200 -597.37187 -597.37187 0.00013531472 -0.00010350964 0.00036093974 0.00014851408 -597.37187 0 1485300 -597.37187 -597.37187 2.0605676e-05 5.02933e-05 8.9249177e-06 2.598812e-06 -597.37187 0 1485400 -597.37187 -597.37187 -7.5790577e-07 -1.5747554e-06 1.5961189e-06 -2.2950808e-06 -597.37187 0 1485488 -597.37187 -597.37187 8.5759415e-09 6.6185631e-08 -7.2331433e-08 3.1873627e-08 -597.37187 0 Loop time of 3.20166 on 1 procs for 1115 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.342560146 -597.37186666 -597.37186666 Force two-norm initial, final = 4.92602 1.77709e-10 Force max component initial, final = 4.7662 1.22735e-10 Final line search alpha, max atom move = 1 1.22735e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3389 | 2.3389 | 2.3389 | 0.0 | 73.05 Neigh | 0.39684 | 0.39684 | 0.39684 | 0.0 | 12.39 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 4.86 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.02 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.06 Other | | 0.3079 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 Neighbor list builds = 238 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485488 -597.692 -597.692 -957.45061 200.89358 -169.94292 -2903.3025 -597.692 0 1485500 -597.71819 -597.71819 -49.572375 -109.31483 -137.79352 98.391219 -597.71819 0 1485600 -597.7247 -597.7247 -0.63525352 34.58864 3.9354066 -40.429807 -597.7247 0 1485700 -597.72479 -597.72479 3.8537581 2.3370004 5.4876982 3.7365758 -597.72479 0 1485800 -597.72479 -597.72479 0.23799787 -2.2928092 2.4749097 0.53189307 -597.72479 0 1485900 -597.72479 -597.72479 -0.10796149 -0.10455641 -0.10836597 -0.11096211 -597.72479 0 1486000 -597.72479 -597.72479 0.04981197 -0.021674338 0.054644696 0.11646555 -597.72479 0 1486100 -597.72479 -597.72479 0.13277636 0.1773087 -0.055782916 0.27680329 -597.72479 0 1486200 -597.72479 -597.72479 0.008039731 -0.029023938 0.062088067 -0.008944937 -597.72479 0 1486300 -597.72479 -597.72479 -0.0016526252 -0.031435807 0.013957661 0.01252027 -597.72479 0 1486341 -597.72479 -597.72479 0.00014654033 0.0023635887 -0.0011126881 -0.0008112796 -597.72479 0 Loop time of 1.68694 on 1 procs for 853 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.692002188 -597.724789445 -597.724789445 Force two-norm initial, final = 5.09625 4.66376e-06 Force max component initial, final = 4.92615 4.00809e-06 Final line search alpha, max atom move = 1 4.00809e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 71.92 Neigh | 0.22782 | 0.22782 | 0.22782 | 0.0 | 13.51 Comm | 0.07753 | 0.07753 | 0.07753 | 0.0 | 4.60 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.03 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.08 Other | | 0.1666 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486341 -598.04686 -598.04686 -948.35244 163.70813 -154.84192 -2853.9235 -598.04686 0 1486400 -598.07799 -598.07799 4.2564631 27.355511 -1.1628137 -13.423308 -598.07799 0 1486500 -598.0789 -598.0789 -6.3029472 -7.2313949 -5.2934545 -6.3839921 -598.0789 0 1486600 -598.07894 -598.07894 0.15334467 0.41696765 -0.22153624 0.26460259 -598.07894 0 1486700 -598.07894 -598.07894 -2.1406539 -0.75126837 -0.17586261 -5.4948307 -598.07894 0 1486800 -598.07894 -598.07894 -0.032562751 0.07065825 -0.078227923 -0.090118579 -598.07894 0 1486900 -598.07894 -598.07894 0.00048751813 -0.0017418928 -0.00019069918 0.0033951463 -598.07894 0 1487000 -598.07894 -598.07894 0.00032065727 3.3124418e-05 0.00046794352 0.00046090386 -598.07894 0 1487100 -598.07894 -598.07894 -4.1018394e-08 -3.8704167e-07 2.6691998e-07 -2.9334967e-09 -598.07894 0 1487200 -598.07894 -598.07894 1.493574e-07 1.201737e-07 2.9672778e-07 3.1170701e-08 -598.07894 0 1487206 -598.07894 -598.07894 -5.9420945e-09 -8.1201126e-09 1.6733745e-08 -2.6439916e-08 -598.07894 0 Loop time of 1.97898 on 1 procs for 865 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.046864326 -598.078944849 -598.078944849 Force two-norm initial, final = 5.00629 6.21308e-11 Force max component initial, final = 4.84014 4.48442e-11 Final line search alpha, max atom move = 1 4.48442e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4656 | 1.4656 | 1.4656 | 0.0 | 74.06 Neigh | 0.22014 | 0.22014 | 0.22014 | 0.0 | 11.12 Comm | 0.090611 | 0.090611 | 0.090611 | 0.0 | 4.58 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.07 Other | | 0.2007 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 205 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487206 -598.36917 -598.36917 -861.0249 83.377394 -135.95031 -2530.5018 -598.36917 0 1487300 -598.39411 -598.39411 -16.812999 -21.590443 -18.456015 -10.39254 -598.39411 0 1487400 -598.39449 -598.39449 24.499139 30.531372 17.340049 25.625997 -598.39449 0 1487500 -598.39449 -598.39449 0.91422723 -4.0433219 7.8166146 -1.030611 -598.39449 0 1487600 -598.39449 -598.39449 2.038333 2.4318156 3.5231866 0.15999673 -598.39449 0 1487700 -598.39449 -598.39449 -0.26241463 -0.35218222 -0.20082942 -0.23423226 -598.39449 0 1487800 -598.39449 -598.39449 -0.027362796 -0.030399545 -0.023549493 -0.028139349 -598.39449 0 1487900 -598.39449 -598.39449 -0.00046273441 1.9309142e-05 -0.0015336224 0.00012611002 -598.39449 0 1488000 -598.39449 -598.39449 -2.005376e-06 -3.0636985e-06 2.2351537e-07 -3.1759448e-06 -598.39449 0 1488100 -598.39449 -598.39449 4.3313129e-08 6.6519533e-08 1.1596516e-07 -5.2545306e-08 -598.39449 0 1488165 -598.39449 -598.39449 7.732265e-09 1.3402592e-08 9.3652748e-09 4.2892865e-10 -598.39449 0 Loop time of 2.11716 on 1 procs for 959 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.369173407 -598.394494007 -598.394494007 Force two-norm initial, final = 4.43453 3.80644e-11 Force max component initial, final = 4.28976 2.27087e-11 Final line search alpha, max atom move = 1 2.27087e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 72.44 Neigh | 0.24303 | 0.24303 | 0.24303 | 0.0 | 11.48 Comm | 0.097079 | 0.097079 | 0.097079 | 0.0 | 4.59 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.02 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.08 Other | | 0.2413 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 212 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488165 -598.60689 -598.60689 -623.14516 6.9388494 -60.69511 -1815.6792 -598.60689 0 1488200 -598.61852 -598.61852 -187.03581 -103.39976 -455.9036 -1.8040588 -598.61852 0 1488300 -598.61959 -598.61959 -15.695246 -43.801298 31.409748 -34.694189 -598.61959 0 1488400 -598.61971 -598.61971 9.211633 9.9763406 2.0286574 15.629901 -598.61971 0 1488500 -598.61972 -598.61972 -13.44141 -13.317962 -10.162864 -16.843404 -598.61972 0 1488600 -598.61972 -598.61972 -0.32272198 -0.94190988 -0.74979363 0.72353758 -598.61972 0 1488700 -598.61972 -598.61972 -0.13078725 0.73926796 0.67225101 -1.8038807 -598.61972 0 1488800 -598.61972 -598.61972 -0.016720318 0.032747114 -0.038945592 -0.043962476 -598.61972 0 1488873 -598.61972 -598.61972 8.9001791e-05 -8.0495182e-05 -3.5694341e-06 0.00035106999 -598.61972 0 Loop time of 1.89559 on 1 procs for 708 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.606891566 -598.619719613 -598.619719613 Force two-norm initial, final = 3.17867 1.89075e-06 Force max component initial, final = 3.0768 5.9495e-07 Final line search alpha, max atom move = 1 5.9495e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 63.34 Neigh | 0.42488 | 0.42488 | 0.42488 | 0.0 | 22.41 Comm | 0.09624 | 0.09624 | 0.09624 | 0.0 | 5.08 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.06 Other | | 0.1724 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 250 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488873 -598.70518 -598.70518 -246.15977 -76.637562 52.889699 -714.73145 -598.70518 0 1488900 -598.70694 -598.70694 12.446095 98.614947 19.621477 -80.898139 -598.70694 0 1489000 -598.70711 -598.70711 -1.798894 -2.2635725 -1.6017773 -1.531332 -598.70711 0 1489100 -598.70712 -598.70712 0.64907233 0.91549543 1.6255853 -0.59386377 -598.70712 0 1489200 -598.70712 -598.70712 -0.010337455 0.0045367054 -0.021361319 -0.01418775 -598.70712 0 1489211 -598.70712 -598.70712 0.0011811509 0.016436978 -0.011488245 -0.0014052802 -598.70712 0 Loop time of 1.3214 on 1 procs for 338 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.70517924 -598.707116356 -598.707116356 Force two-norm initial, final = 1.26123 5.39879e-05 Force max component initial, final = 1.21085 2.78432e-05 Final line search alpha, max atom move = 1 2.78432e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.903 | 0.903 | 0.903 | 0.0 | 68.34 Neigh | 0.2532 | 0.2532 | 0.2532 | 0.0 | 19.16 Comm | 0.045273 | 0.045273 | 0.045273 | 0.0 | 3.43 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.1191 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489211 -598.63762 -598.63762 195.98117 -177.18018 175.23044 589.89326 -598.63762 0 1489300 -598.63887 -598.63887 -6.0444487 5.8963771 -7.7256485 -16.304075 -598.63887 0 1489400 -598.63889 -598.63889 -1.5148008 -3.2085354 -0.70281014 -0.63305691 -598.63889 0 1489500 -598.63889 -598.63889 0.085777855 -0.062562447 0.0365334 0.28336261 -598.63889 0 1489600 -598.63889 -598.63889 0.12900084 0.24045577 0.056084992 0.090461763 -598.63889 0 1489700 -598.63889 -598.63889 -0.13243948 -0.21458435 -0.17567819 -0.0070558904 -598.63889 0 1489800 -598.63889 -598.63889 -0.0019033298 -0.079949971 -0.017935508 0.09217549 -598.63889 0 1489900 -598.63889 -598.63889 0.0047268329 0.092654928 0.011256899 -0.089731328 -598.63889 0 1490000 -598.63889 -598.63889 -0.021666486 1.2105817e-05 -0.014341487 -0.050670078 -598.63889 0 1490100 -598.63889 -598.63889 -0.0074674209 -0.0053145761 -0.0099463093 -0.0071413773 -598.63889 0 1490200 -598.63889 -598.63889 -0.0009731999 -0.00054824726 -0.0010253908 -0.0013459616 -598.63889 0 1490300 -598.63889 -598.63889 -1.1302607e-06 -5.0387321e-06 -6.2647103e-06 7.9126603e-06 -598.63889 0 1490394 -598.63889 -598.63889 -1.826208e-07 -5.4541269e-07 4.6090188e-07 -4.6335158e-07 -598.63889 0 Loop time of 2.73584 on 1 procs for 1183 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.637618309 -598.638886966 -598.638886966 Force two-norm initial, final = 1.11527 1.44372e-09 Force max component initial, final = 0.999259 9.24049e-10 Final line search alpha, max atom move = 1 9.24049e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1095 | 2.1095 | 2.1095 | 0.0 | 77.11 Neigh | 0.20926 | 0.20926 | 0.20926 | 0.0 | 7.65 Comm | 0.16835 | 0.16835 | 0.16835 | 0.0 | 6.15 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.07 Other | | 0.2463 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490394 -598.42775 -598.42775 589.89119 -286.28609 281.9122 1774.0475 -598.42775 0 1490400 -598.43497 -598.43497 -239.82846 -509.6971 78.022362 -287.81063 -598.43497 0 1490500 -598.43865 -598.43865 -11.157324 7.1429727 18.114527 -58.729473 -598.43865 0 1490600 -598.43867 -598.43867 -1.186358 -0.76747346 -2.2846915 -0.50690891 -598.43867 0 1490700 -598.43867 -598.43867 -2.709046 -4.4651959 1.391961 -5.053903 -598.43867 0 1490800 -598.43867 -598.43867 -0.068705536 0.22115268 -0.15301039 -0.2742589 -598.43867 0 1490900 -598.43867 -598.43867 -0.0044841758 -0.0074562088 -0.0023156491 -0.0036806695 -598.43867 0 1491000 -598.43867 -598.43867 -0.00012699811 -0.00016699787 -8.9729692e-05 -0.00012426676 -598.43867 0 1491061 -598.43867 -598.43867 3.4718328e-05 3.7232558e-05 8.2462716e-05 -1.5540292e-05 -598.43867 0 Loop time of 2.04537 on 1 procs for 667 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.427747618 -598.43867354 -598.43867354 Force two-norm initial, final = 3.18016 1.56917e-07 Force max component initial, final = 3.0054 1.3972e-07 Final line search alpha, max atom move = 1 1.3972e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3878 | 1.3878 | 1.3878 | 0.0 | 67.85 Neigh | 0.41481 | 0.41481 | 0.41481 | 0.0 | 20.28 Comm | 0.08034 | 0.08034 | 0.08034 | 0.0 | 3.93 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.05 Other | | 0.161 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491061 -598.13296 -598.13296 901.53302 -303.90231 355.62139 2652.88 -598.13296 0 1491100 -598.15417 -598.15417 38.146995 141.91712 8.1362465 -35.612386 -598.15417 0 1491200 -598.15556 -598.15556 -3.7907832 -0.23785029 -18.025424 6.8909246 -598.15556 0 1491300 -598.15561 -598.15561 -2.1951712 -6.19881 1.4629661 -1.8496696 -598.15561 0 1491400 -598.15561 -598.15561 -2.3204335 -4.3560994 -1.0718057 -1.5333952 -598.15561 0 1491500 -598.15561 -598.15561 -0.044163997 0.023425445 0.042382838 -0.19830027 -598.15561 0 1491600 -598.15561 -598.15561 -0.0029287936 -0.10493827 0.16226021 -0.066108324 -598.15561 0 1491700 -598.15561 -598.15561 -0.16106363 -0.069599788 -0.25348485 -0.16010624 -598.15561 0 1491770 -598.15561 -598.15561 -0.0167569 -0.00060607336 -0.035049437 -0.01461519 -598.15561 0 Loop time of 2.38093 on 1 procs for 709 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.132964216 -598.155614973 -598.155614973 Force two-norm initial, final = 4.70618 6.54378e-05 Force max component initial, final = 4.49523 5.94055e-05 Final line search alpha, max atom move = 1 5.94055e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6344 | 1.6344 | 1.6344 | 0.0 | 68.65 Neigh | 0.43626 | 0.43626 | 0.43626 | 0.0 | 18.32 Comm | 0.088226 | 0.088226 | 0.088226 | 0.0 | 3.71 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.05 Other | | 0.2204 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 208 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491770 -597.81075 -597.81075 1014.2189 -338.65898 363.75151 3017.5642 -597.81075 0 1491800 -597.83687 -597.83687 114.80853 246.40644 336.41075 -238.39161 -597.83687 0 1491900 -597.83936 -597.83936 45.807273 35.376024 14.964184 87.08161 -597.83936 0 1492000 -597.83946 -597.83946 0.53322521 -0.31656948 -0.87562729 2.7918724 -597.83946 0 1492100 -597.83946 -597.83946 3.1622485 6.9873916 0.58509937 1.9142544 -597.83946 0 1492200 -597.83946 -597.83946 -0.010605424 -0.053695493 -0.038500256 0.060379477 -597.83946 0 1492300 -597.83946 -597.83946 -0.029799838 -0.15858433 0.16622286 -0.097038042 -597.83946 0 1492400 -597.83946 -597.83946 -0.0016345781 0.014576209 -0.009221535 -0.010258408 -597.83946 0 1492433 -597.83946 -597.83946 0.0020199359 0.0025972668 0.003296916 0.00016562504 -597.83946 0 Loop time of 2.09708 on 1 procs for 663 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.810747702 -597.839461668 -597.839461668 Force two-norm initial, final = 5.34438 8.71627e-06 Force max component initial, final = 5.11491 5.59018e-06 Final line search alpha, max atom move = 1 5.59018e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 71.62 Neigh | 0.35146 | 0.35146 | 0.35146 | 0.0 | 16.76 Comm | 0.098008 | 0.098008 | 0.098008 | 0.0 | 4.67 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.02 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.06 Other | | 0.144 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492433 -598.03671 -598.03671 -594.73345 -121.33163 73.666597 -1736.5353 -598.03671 0 1492500 -598.04755 -598.04755 43.615078 62.119671 -1.567852 70.293416 -598.04755 0 1492600 -598.04795 -598.04795 3.2051775 4.3150486 2.0730225 3.2274613 -598.04795 0 1492700 -598.04796 -598.04796 0.054104893 -0.21532962 0.24495237 0.13269194 -598.04796 0 1492800 -598.04796 -598.04796 -0.51460563 -0.49830558 -0.27225237 -0.77325894 -598.04796 0 1492900 -598.04796 -598.04796 0.0041647075 -0.01264807 0.029891593 -0.0047494009 -598.04796 0 1493000 -598.04796 -598.04796 0.0018134304 -2.8358259e-06 -0.0042498257 0.0096929527 -598.04796 0 1493100 -598.04796 -598.04796 1.9116511e-07 2.2371638e-06 3.4407133e-06 -5.1043818e-06 -598.04796 0 1493187 -598.04796 -598.04796 3.7383647e-07 7.7350683e-08 2.0831984e-06 -1.0390397e-06 -598.04796 0 Loop time of 2.217 on 1 procs for 754 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.036705151 -598.04796265 -598.04796265 Force two-norm initial, final = 3.04638 4.25509e-09 Force max component initial, final = 2.94466 3.53143e-09 Final line search alpha, max atom move = 1 3.53143e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.571 | 1.571 | 1.571 | 0.0 | 70.86 Neigh | 0.33701 | 0.33701 | 0.33701 | 0.0 | 15.20 Comm | 0.095793 | 0.095793 | 0.095793 | 0.0 | 4.32 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.06 Other | | 0.2116 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493187 -597.71964 -597.71964 965.75561 -388.18167 408.32678 2877.1217 -597.71964 0 1493200 -597.74083 -597.74083 -37.084105 -16.776138 -135.05771 40.581537 -597.74083 0 1493300 -597.74573 -597.74573 -28.754507 -16.756672 -65.624615 -3.8822338 -597.74573 0 1493400 -597.74581 -597.74581 -7.2904034 -9.7979088 -14.477807 2.4045059 -597.74581 0 1493500 -597.74582 -597.74582 -0.26739705 -2.204324 0.68028672 0.72184616 -597.74582 0 1493600 -597.74582 -597.74582 0.29207906 0.18574835 0.48655736 0.20393148 -597.74582 0 1493700 -597.74582 -597.74582 0.025646356 0.20502549 -0.23195658 0.10387015 -597.74582 0 1493800 -597.74582 -597.74582 0.044622841 0.10375678 -0.087751052 0.11786279 -597.74582 0 1493900 -597.74582 -597.74582 -0.011003851 -0.011867903 -0.010094617 -0.011049032 -597.74582 0 1493960 -597.74582 -597.74582 -1.4236462e-05 -5.4441429e-05 -4.8837415e-05 6.0569457e-05 -597.74582 0 Loop time of 1.58275 on 1 procs for 773 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.719640968 -597.74582121 -597.74582121 Force two-norm initial, final = 5.12247 2.97654e-07 Force max component initial, final = 4.87746 1.02675e-07 Final line search alpha, max atom move = 1 1.02675e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 68.83 Neigh | 0.23318 | 0.23318 | 0.23318 | 0.0 | 14.73 Comm | 0.092709 | 0.092709 | 0.092709 | 0.0 | 5.86 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.03 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.09 Other | | 0.1655 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 220 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493960 -597.44064 -597.44064 931.18891 -336.33282 363.38093 2766.5186 -597.44064 0 1494000 -597.46251 -597.46251 -27.09734 -42.132877 -43.804116 4.6449725 -597.46251 0 1494100 -597.46397 -597.46397 7.6107081 27.776527 -2.481239 -2.4631639 -597.46397 0 1494200 -597.46407 -597.46407 -1.1575593 -0.4767139 -1.35831 -1.6376539 -597.46407 0 1494300 -597.46407 -597.46407 -3.4461338 14.611176 -11.705427 -13.24415 -597.46407 0 1494400 -597.46407 -597.46407 -0.039709297 -0.10164053 -0.05035144 0.032864084 -597.46407 0 1494500 -597.46407 -597.46407 0.82388252 1.296419 0.078881879 1.0963467 -597.46407 0 1494600 -597.46407 -597.46407 0.01806601 -0.016898456 0.081717863 -0.010621378 -597.46407 0 1494700 -597.46407 -597.46407 1.3122868e-05 5.0563361e-05 -8.9988212e-06 -2.1959369e-06 -597.46407 0 1494800 -597.46407 -597.46407 4.3434932e-06 -5.8611263e-06 1.5418761e-05 3.4728445e-06 -597.46407 0 1494846 -597.46407 -597.46407 1.1800216e-07 1.396538e-06 1.3123094e-06 -2.354841e-06 -597.46407 0 Loop time of 2.38747 on 1 procs for 886 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.440643352 -597.464071571 -597.464071571 Force two-norm initial, final = 4.90608 5.15734e-09 Force max component initial, final = 4.69173 3.99341e-09 Final line search alpha, max atom move = 1 3.99341e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7262 | 1.7262 | 1.7262 | 0.0 | 72.30 Neigh | 0.34314 | 0.34314 | 0.34314 | 0.0 | 14.37 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 4.26 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.02 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.07 Other | | 0.2142 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 244 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494846 -597.19988 -597.19988 794.84322 -316.87575 301.90667 2399.4987 -597.19988 0 1494900 -597.21698 -597.21698 -29.281438 -13.581916 -41.339131 -32.923266 -597.21698 0 1495000 -597.21783 -597.21783 -1.2699403 -9.2261919 14.156345 -8.739974 -597.21783 0 1495100 -597.21785 -597.21785 0.67214531 1.0197308 0.86163023 0.13507488 -597.21785 0 1495200 -597.21785 -597.21785 -0.20820658 -0.20378911 -0.17363284 -0.2471978 -597.21785 0 1495300 -597.21785 -597.21785 0.008352001 -0.0185482 0.02932806 0.014276143 -597.21785 0 1495400 -597.21785 -597.21785 0.0068327354 0.0007714828 0.0079624804 0.011764243 -597.21785 0 1495500 -597.21785 -597.21785 0.028994556 0.031718824 0.01957821 0.035686633 -597.21785 0 1495600 -597.21785 -597.21785 0.00076110815 0.0024752797 0.0032587708 -0.003450726 -597.21785 0 1495700 -597.21785 -597.21785 3.8749076e-06 2.0409506e-05 2.7682057e-05 -3.646684e-05 -597.21785 0 1495701 -597.21785 -597.21785 -5.2138063e-08 -8.307702e-07 5.1227151e-07 1.620845e-07 -597.21785 0 Loop time of 3.18173 on 1 procs for 855 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.199879476 -597.217850267 -597.217850267 Force two-norm initial, final = 4.26 6.32173e-09 Force max component initial, final = 4.07082 1.52131e-09 Final line search alpha, max atom move = 1 1.52131e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3626 | 2.3626 | 2.3626 | 0.0 | 74.25 Neigh | 0.34103 | 0.34103 | 0.34103 | 0.0 | 10.72 Comm | 0.15632 | 0.15632 | 0.15632 | 0.0 | 4.91 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.02 Modify | 0.017482 | 0.017482 | 0.017482 | 0.0 | 0.55 Other | | 0.3038 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495701 -597.00283 -597.00283 664.77464 -240.75126 246.41187 1988.6633 -597.00283 0 1495800 -597.01496 -597.01496 -32.585704 -26.726278 -30.674318 -40.356517 -597.01496 0 1495900 -597.0152 -597.0152 2.9045312 4.2838925 1.7124955 2.7172057 -597.0152 0 1496000 -597.01521 -597.01521 0.49227694 -0.60949336 1.9496605 0.13666373 -597.01521 0 1496100 -597.01521 -597.01521 0.054033954 -0.26710967 0.69499981 -0.26578828 -597.01521 0 1496200 -597.01521 -597.01521 0.4936144 0.024341131 0.44676645 1.0097356 -597.01521 0 1496300 -597.01521 -597.01521 -0.3689559 -0.19942858 -0.68609558 -0.22134354 -597.01521 0 1496400 -597.01521 -597.01521 -0.1037221 -0.038579162 -0.19727225 -0.075314883 -597.01521 0 1496500 -597.01521 -597.01521 -0.0042405656 0.020229926 -0.010848964 -0.022102659 -597.01521 0 1496600 -597.01521 -597.01521 0.015385823 0.02367758 0.010880792 0.011599096 -597.01521 0 1496700 -597.01521 -597.01521 -0.00072055573 -0.0017245824 -0.00040341276 -3.3672007e-05 -597.01521 0 1496800 -597.01521 -597.01521 2.0804576e-05 8.2383531e-05 -4.0354208e-05 2.0384406e-05 -597.01521 0 1496891 -597.01521 -597.01521 4.2054922e-08 3.9286304e-08 2.3335958e-07 -1.4648112e-07 -597.01521 0 Loop time of 4.23007 on 1 procs for 1190 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.002830091 -597.015207607 -597.015207607 Force two-norm initial, final = 3.52447 4.7667e-10 Force max component initial, final = 3.37493 3.96132e-10 Final line search alpha, max atom move = 1 3.96132e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1321 | 3.1321 | 3.1321 | 0.0 | 74.04 Neigh | 0.36013 | 0.36013 | 0.36013 | 0.0 | 8.51 Comm | 0.24605 | 0.24605 | 0.24605 | 0.0 | 5.82 Output | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.02 Modify | 0.0025311 | 0.0025311 | 0.0025311 | 0.0 | 0.06 Other | | 0.4886 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496891 -596.85186 -596.85186 502.75738 -200.26784 182.53566 1526.0043 -596.85186 0 1496900 -596.85692 -596.85692 484.11463 1034.4311 -75.898725 493.81149 -596.85692 0 1497000 -596.85919 -596.85919 5.171771 11.469529 -1.8976328 5.9434166 -596.85919 0 1497100 -596.85922 -596.85922 -0.92509666 -1.3302733 0.76950974 -2.2145264 -596.85922 0 1497200 -596.85923 -596.85923 0.11904684 -0.33615805 0.42453137 0.2687672 -596.85923 0 1497300 -596.85923 -596.85923 -0.23724151 -0.30128757 -0.12339453 -0.28704245 -596.85923 0 1497400 -596.85923 -596.85923 -0.048420074 -0.12093478 0.078500355 -0.1028258 -596.85923 0 1497500 -596.85923 -596.85923 -0.054545218 -0.057384937 -0.067732826 -0.038517892 -596.85923 0 1497600 -596.85923 -596.85923 0.0082531112 0.063340738 -0.033802623 -0.0047787819 -596.85923 0 1497661 -596.85923 -596.85923 -0.061729683 -0.019719438 -0.065170524 -0.10029909 -596.85923 0 Loop time of 2.078 on 1 procs for 770 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.851857667 -596.8592256 -596.8592256 Force two-norm initial, final = 2.70624 0.000206134 Force max component initial, final = 2.59049 0.000170263 Final line search alpha, max atom move = 1 0.000170263 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 68.58 Neigh | 0.39191 | 0.39191 | 0.39191 | 0.0 | 18.86 Comm | 0.084289 | 0.084289 | 0.084289 | 0.0 | 4.06 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.02 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.06 Other | | 0.175 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497661 -596.74772 -596.74772 345.72792 -150.6718 127.49638 1060.3592 -596.74772 0 1497700 -596.75107 -596.75107 -24.882042 68.00563 11.525286 -154.17704 -596.75107 0 1497800 -596.75128 -596.75128 0.30131664 -2.4195398 -0.98462991 4.3081196 -596.75128 0 1497900 -596.75128 -596.75128 0.67233505 -2.7400211 1.9542488 2.8027775 -596.75128 0 1498000 -596.75128 -596.75128 -0.038828391 0.21456722 -0.043328958 -0.28772343 -596.75128 0 1498100 -596.75128 -596.75128 -0.0020112765 0.0012954567 -0.015564667 0.008235381 -596.75128 0 1498186 -596.75128 -596.75128 -0.0066285024 -0.0023063486 -0.009209062 -0.0083700965 -596.75128 0 Loop time of 1.34517 on 1 procs for 525 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.747719997 -596.75128221 -596.75128221 Force two-norm initial, final = 1.88223 2.21187e-05 Force max component initial, final = 1.80043 1.56386e-05 Final line search alpha, max atom move = 1 1.56386e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91402 | 0.91402 | 0.91402 | 0.0 | 67.95 Neigh | 0.26881 | 0.26881 | 0.26881 | 0.0 | 19.98 Comm | 0.062791 | 0.062791 | 0.062791 | 0.0 | 4.67 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.07 Other | | 0.09836 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498186 -596.69063 -596.69063 212.45742 -55.690077 78.351406 614.71094 -596.69063 0 1498200 -596.69152 -596.69152 19.445386 42.621674 37.259727 -21.545242 -596.69152 0 1498300 -596.69175 -596.69175 -3.0713718 -13.756346 7.9959502 -3.4537196 -596.69175 0 1498400 -596.69176 -596.69176 0.1327132 0.20556591 0.077552753 0.11502094 -596.69176 0 1498500 -596.69176 -596.69176 0.076724031 0.045128869 -0.10690089 0.29194412 -596.69176 0 1498594 -596.69176 -596.69176 -0.0096872575 -0.011328189 -0.0088856811 -0.0088479022 -596.69176 0 Loop time of 1.31768 on 1 procs for 408 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.690625687 -596.69176053 -596.69176053 Force two-norm initial, final = 1.08346 3.27753e-05 Force max component initial, final = 1.0439 1.92395e-05 Final line search alpha, max atom move = 1 1.92395e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95997 | 0.95997 | 0.95997 | 0.0 | 72.85 Neigh | 0.19961 | 0.19961 | 0.19961 | 0.0 | 15.15 Comm | 0.054649 | 0.054649 | 0.054649 | 0.0 | 4.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.1027 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498594 -596.68037 -596.68037 25.099432 -26.649314 3.2778998 98.66971 -596.68037 0 1498600 -596.68039 -596.68039 -6.2822338 -9.4655416 -3.0422968 -6.3388631 -596.68039 0 1498700 -596.68041 -596.68041 -1.2166563 1.3378051 -3.307711 -1.680063 -596.68041 0 1498757 -596.68041 -596.68041 0.15761521 0.18121598 0.17453846 0.1170912 -596.68041 0 Loop time of 0.279208 on 1 procs for 163 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.680367757 -596.680405839 -596.680405839 Force two-norm initial, final = 0.179511 0.000575301 Force max component initial, final = 0.167577 0.000307776 Final line search alpha, max atom move = 1 0.000307776 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21468 | 0.21468 | 0.21468 | 0.0 | 76.89 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 8.80 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 4.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.09 Other | | 0.02774 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498757 -596.71684 -596.71684 -118.27929 42.754856 -42.246981 -355.34575 -596.71684 0 1498800 -596.71722 -596.71722 -4.2891102 -4.4214947 -7.5394257 -0.90641029 -596.71722 0 1498900 -596.71724 -596.71724 -0.69129759 0.48337789 -1.2315403 -1.3257304 -596.71724 0 1499000 -596.71724 -596.71724 -0.39859769 -0.48642017 -0.3556385 -0.3537344 -596.71724 0 1499100 -596.71724 -596.71724 0.46025021 0.47662376 0.74736362 0.15676326 -596.71724 0 1499200 -596.71724 -596.71724 0.031772073 -0.023069075 0.040019379 0.078365915 -596.71724 0 1499300 -596.71724 -596.71724 0.012709713 0.020403119 0.02230015 -0.0045741292 -596.71724 0 1499400 -596.71724 -596.71724 0.0012727397 0.0011702372 0.0020989115 0.00054907047 -596.71724 0 1499441 -596.71724 -596.71724 -0.00045586014 0.0016306148 -0.0020630157 -0.00093517953 -596.71724 0 Loop time of 1.31558 on 1 procs for 684 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.716840213 -596.717244445 -596.717244445 Force two-norm initial, final = 0.628064 5.32688e-06 Force max component initial, final = 0.603514 3.50362e-06 Final line search alpha, max atom move = 1 3.50362e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98933 | 0.98933 | 0.98933 | 0.0 | 75.20 Neigh | 0.098964 | 0.098964 | 0.098964 | 0.0 | 7.52 Comm | 0.051016 | 0.051016 | 0.051016 | 0.0 | 3.88 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.03 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.08 Other | | 0.1748 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499441 -596.80019 -596.80019 -260.55548 121.62693 -94.1329 -809.16045 -596.80019 0 1499500 -596.80225 -596.80225 10.338591 18.558312 -2.3621912 14.819653 -596.80225 0 1499600 -596.80232 -596.80232 1.3378233 1.608372 1.3820856 1.0230125 -596.80232 0 1499700 -596.80232 -596.80232 0.10144008 0.042563629 0.29653111 -0.03477449 -596.80232 0 1499800 -596.80232 -596.80232 -0.062293547 -0.071653203 -0.03591939 -0.079308049 -596.80232 0 1499900 -596.80232 -596.80232 4.6722711e-06 3.5133653e-05 0.00012950872 -0.00015062556 -596.80232 0 1499919 -596.80232 -596.80232 -0.00053209281 0.00026734079 9.7893027e-05 -0.0019615122 -596.80232 0 Loop time of 1.88865 on 1 procs for 478 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.800189847 -596.802323013 -596.802323013 Force two-norm initial, final = 1.43533 3.37009e-06 Force max component initial, final = 1.37419 3.33125e-06 Final line search alpha, max atom move = 1 3.33125e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 66.99 Neigh | 0.30764 | 0.30764 | 0.30764 | 0.0 | 16.29 Comm | 0.09127 | 0.09127 | 0.09127 | 0.0 | 4.83 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.2231 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499919 -596.93036 -596.93036 -397.3565 155.91289 -140.86044 -1207.1219 -596.93036 0 1500000 -596.93537 -596.93537 -4.287839 -13.518746 4.0814367 -3.4262081 -596.93537 0 1500100 -596.93544 -596.93544 -2.2392957 -0.73289455 -5.277982 -0.70701048 -596.93544 0 1500200 -596.93545 -596.93545 0.024156094 -0.083899939 -0.27610019 0.43246841 -596.93545 0 1500300 -596.93545 -596.93545 0.051061765 0.129311 0.28453392 -0.26065962 -596.93545 0 1500400 -596.93545 -596.93545 0.00042403875 -0.00033890824 -0.0018493195 0.003460344 -596.93545 0 1500462 -596.93545 -596.93545 0.006492378 0.00080357378 0.012237575 0.0064359849 -596.93545 0 Loop time of 1.56641 on 1 procs for 543 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.930362725 -596.935445639 -596.935445639 Force two-norm initial, final = 2.13909 3.60606e-05 Force max component initial, final = 2.04979 2.07769e-05 Final line search alpha, max atom move = 1 2.07769e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 73.15 Neigh | 0.18969 | 0.18969 | 0.18969 | 0.0 | 12.11 Comm | 0.080321 | 0.080321 | 0.080321 | 0.0 | 5.13 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1493 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 144 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500462 -597.10682 -597.10682 -532.40348 197.02947 -191.04716 -1603.1927 -597.10682 0 1500500 -597.11516 -597.11516 -79.850402 30.847725 -262.45864 -7.9402921 -597.11516 0 1500600 -597.11597 -597.11597 -8.0173289 14.813887 -34.583563 -4.2823108 -597.11597 0 1500700 -597.116 -597.116 -2.2644444 -0.59595911 -1.5730977 -4.6242762 -597.116 0 1500800 -597.116 -597.116 -0.063892189 0.31267869 0.21247133 -0.71682658 -597.116 0 1500900 -597.11601 -597.11601 -0.18628289 -0.19367008 -0.6556361 0.29045751 -597.11601 0 1500990 -597.11601 -597.11601 0.0037702806 0.0036429418 0.0039533518 0.0037145482 -597.11601 0 Loop time of 1.08815 on 1 procs for 528 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.106817604 -597.116005371 -597.116005371 Force two-norm initial, final = 2.84008 1.40102e-05 Force max component initial, final = 2.72184 6.71033e-06 Final line search alpha, max atom move = 1 6.71033e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73965 | 0.73965 | 0.73965 | 0.0 | 67.97 Neigh | 0.20653 | 0.20653 | 0.20653 | 0.0 | 18.98 Comm | 0.049205 | 0.049205 | 0.049205 | 0.0 | 4.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.09171 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500990 -597.32816 -597.32816 -644.81504 245.75084 -230.96094 -1949.235 -597.32816 0 1501000 -597.33908 -597.33908 -181.34293 278.88561 -785.08788 -37.826524 -597.33908 0 1501100 -597.34202 -597.34202 65.699998 165.09989 101.66952 -69.669415 -597.34202 0 1501200 -597.34211 -597.34211 -0.78352049 -0.67566973 -0.31926595 -1.3556258 -597.34211 0 1501300 -597.34211 -597.34211 -2.9192807 -5.3365681 -1.0521213 -2.3691529 -597.34211 0 1501400 -597.34212 -597.34212 0.15003891 0.16862569 0.17608466 0.10540637 -597.34212 0 1501446 -597.34212 -597.34212 0.0053087703 -0.0016309109 -0.018025404 0.035582626 -597.34212 0 Loop time of 1.56441 on 1 procs for 456 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.328162432 -597.342115879 -597.342115879 Force two-norm initial, final = 3.45543 9.58291e-05 Force max component initial, final = 3.3085 6.03969e-05 Final line search alpha, max atom move = 1 6.03969e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 68.84 Neigh | 0.25371 | 0.25371 | 0.25371 | 0.0 | 16.22 Comm | 0.062985 | 0.062985 | 0.062985 | 0.0 | 4.03 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.013073 | 0.013073 | 0.013073 | 0.0 | 0.84 Other | | 0.1575 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52029 ave 52029 max 52029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52029 Ave neighs/atom = 448.526 Neighbor list builds = 178 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501446 -597.5895 -597.5895 -742.88401 294.776 -273.84458 -2249.5835 -597.5895 0 1501500 -597.60736 -597.60736 -15.814321 9.7122444 -23.214096 -33.941112 -597.60736 0 1501600 -597.60835 -597.60835 -26.87088 -5.4989967 -48.943858 -26.169786 -597.60835 0 1501700 -597.60838 -597.60838 4.5889092 0.057815311 7.8429204 5.865992 -597.60838 0 1501800 -597.60838 -597.60838 -0.26177554 -0.32905194 -0.23299505 -0.22327963 -597.60838 0 1501900 -597.60838 -597.60838 -0.035186744 0.030083826 -0.048261522 -0.087382537 -597.60838 0 1501913 -597.60838 -597.60838 0.08141175 0.049488241 0.13755922 0.057187789 -597.60838 0 Loop time of 2.09339 on 1 procs for 467 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.58949518 -597.608378768 -597.608378768 Force two-norm initial, final = 3.99133 0.000273808 Force max component initial, final = 3.81713 0.000233342 Final line search alpha, max atom move = 1 0.000233342 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 63.76 Neigh | 0.50683 | 0.50683 | 0.50683 | 0.0 | 24.21 Comm | 0.080525 | 0.080525 | 0.080525 | 0.0 | 3.85 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.1699 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 190 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501913 -597.88072 -597.88072 -829.844 308.95405 -327.93291 -2470.5531 -597.88072 0 1502000 -597.90318 -597.90318 -11.946334 -20.233042 -11.325078 -4.2808832 -597.90318 0 1502100 -597.90359 -597.90359 -5.6822423 0.8812654 -8.7906559 -9.1373363 -597.90359 0 1502200 -597.9036 -597.9036 -5.9201354 -4.0397287 -7.8370006 -5.8836769 -597.9036 0 1502300 -597.9036 -597.9036 0.014777849 0.066389043 -0.066273681 0.044218185 -597.9036 0 1502400 -597.9036 -597.9036 0.023779766 0.013600578 0.030145763 0.027592957 -597.9036 0 1502500 -597.9036 -597.9036 0.0023799125 0.0025939687 0.0032154816 0.0013302871 -597.9036 0 1502600 -597.9036 -597.9036 0.0021163966 0.0053056808 0.010688036 -0.0096445271 -597.9036 0 1502700 -597.9036 -597.9036 2.1719909e-05 5.3245695e-05 9.6739163e-06 2.2401164e-06 -597.9036 0 1502800 -597.9036 -597.9036 -9.2156992e-08 -4.0914966e-07 -1.7446539e-07 3.0714407e-07 -597.9036 0 1502826 -597.9036 -597.9036 -8.7695749e-07 2.6487765e-07 -1.604524e-06 -1.2912262e-06 -597.9036 0 Loop time of 2.99988 on 1 procs for 913 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.880724752 -597.903595797 -597.903595797 Force two-norm initial, final = 4.38385 3.5275e-09 Force max component initial, final = 4.19062 2.72076e-09 Final line search alpha, max atom move = 1 2.72076e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1517 | 2.1517 | 2.1517 | 0.0 | 71.73 Neigh | 0.36291 | 0.36291 | 0.36291 | 0.0 | 12.10 Comm | 0.16131 | 0.16131 | 0.16131 | 0.0 | 5.38 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.01 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.07 Other | | 0.3214 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502826 -598.18312 -598.18312 -829.85001 331.70586 -357.40385 -2463.852 -598.18312 0 1502900 -598.20597 -598.20597 -97.799045 -49.030055 -208.10534 -36.261737 -598.20597 0 1503000 -598.20659 -598.20659 1.596615 2.9876717 -5.7857544 7.5879277 -598.20659 0 1503100 -598.20659 -598.20659 1.3879403 2.7408508 0.52274484 0.90022537 -598.20659 0 1503200 -598.20659 -598.20659 -0.078717139 -0.10208237 0.0065425624 -0.14061161 -598.20659 0 1503300 -598.20659 -598.20659 0.021583969 -0.0084920774 0.013586184 0.0596578 -598.20659 0 1503400 -598.20659 -598.20659 0.036339726 -0.13690743 0.22974006 0.016186544 -598.20659 0 1503444 -598.20659 -598.20659 0.035900773 -0.010702253 0.066149538 0.052255035 -598.20659 0 Loop time of 1.83925 on 1 procs for 618 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.183116426 -598.206591861 -598.206591861 Force two-norm initial, final = 4.38739 0.000154942 Force max component initial, final = 4.17765 0.000112129 Final line search alpha, max atom move = 1 0.000112129 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3831 | 1.3831 | 1.3831 | 0.0 | 75.20 Neigh | 0.24792 | 0.24792 | 0.24792 | 0.0 | 13.48 Comm | 0.062557 | 0.062557 | 0.062557 | 0.0 | 3.40 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.06 Other | | 0.1443 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 196 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503444 -598.46267 -598.46267 -751.26512 334.09092 -364.66352 -2223.2228 -598.46267 0 1503500 -598.48112 -598.48112 31.053982 33.953698 38.783757 20.424489 -598.48112 0 1503600 -598.48203 -598.48203 -17.588204 -6.1502077 -49.326283 2.7118783 -598.48203 0 1503700 -598.48205 -598.48205 -1.2022006 1.8466413 -5.1746143 -0.27862883 -598.48205 0 1503800 -598.48206 -598.48206 0.20213782 0.72323785 0.27470615 -0.39153053 -598.48206 0 1503900 -598.48206 -598.48206 -0.031301427 1.2140815 -1.0336081 -0.27437768 -598.48206 0 1504000 -598.48206 -598.48206 -0.051711119 0.054530377 -0.10217819 -0.10748554 -598.48206 0 1504100 -598.48206 -598.48206 0.0041733066 0.0082934711 0.0081703169 -0.0039438682 -598.48206 0 1504200 -598.48206 -598.48206 2.0918604e-05 -0.00023429153 0.00025236387 4.4683468e-05 -598.48206 0 1504300 -598.48206 -598.48206 2.6579727e-08 -1.4553301e-07 -1.2467632e-07 3.4994851e-07 -598.48206 0 1504400 -598.48206 -598.48206 -1.3477267e-08 -2.6504922e-09 -2.062024e-08 -1.7161068e-08 -598.48206 0 1504428 -598.48206 -598.48206 -3.2512883e-09 -2.1600201e-08 3.0366067e-08 -1.851973e-08 -598.48206 0 Loop time of 2.96152 on 1 procs for 984 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.462668564 -598.482056243 -598.482056243 Force two-norm initial, final = 3.97851 8.07276e-11 Force max component initial, final = 3.76825 5.14567e-11 Final line search alpha, max atom move = 1 5.14567e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1128 | 2.1128 | 2.1128 | 0.0 | 71.34 Neigh | 0.44504 | 0.44504 | 0.44504 | 0.0 | 15.03 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 3.97 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.02 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.06 Other | | 0.2839 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 268 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504428 -598.67158 -598.67158 -557.24653 308.07642 -349.78377 -1630.0323 -598.67158 0 1504500 -598.68173 -598.68173 -23.608014 49.85114 -57.614237 -63.060945 -598.68173 0 1504600 -598.68191 -598.68191 0.41743786 1.7686943 -0.91603938 0.39965867 -598.68191 0 1504700 -598.68191 -598.68191 -0.55021015 -1.0262615 -0.90493815 0.28056916 -598.68191 0 1504800 -598.68191 -598.68191 0.073033195 0.070426302 0.10724427 0.041429018 -598.68191 0 1504900 -598.68191 -598.68191 -0.036331914 -0.059111844 -0.015675233 -0.034208665 -598.68191 0 1505000 -598.68191 -598.68191 0.10511345 -0.0030987541 0.16520316 0.15323595 -598.68191 0 1505100 -598.68191 -598.68191 0.014048328 0.0041791397 -0.0074184035 0.045384247 -598.68191 0 1505200 -598.68191 -598.68191 -0.0011624043 -0.027894805 0.017056715 0.0073508766 -598.68191 0 1505300 -598.68191 -598.68191 -0.001244496 -0.0010526574 -0.0013730298 -0.0013078008 -598.68191 0 1505400 -598.68191 -598.68191 -1.45221e-06 -1.2160204e-05 1.2078325e-05 -4.2747509e-06 -598.68191 0 1505500 -598.68191 -598.68191 -8.6202285e-07 -9.5365249e-07 -8.1444851e-07 -8.1796753e-07 -598.68191 0 1505522 -598.68191 -598.68191 -1.781591e-07 2.4269043e-07 -5.050433e-07 -2.7212444e-07 -598.68191 0 Loop time of 3.02749 on 1 procs for 1094 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.671577633 -598.681911344 -598.681911344 Force two-norm initial, final = 2.95938 1.43677e-09 Force max component initial, final = 2.76191 8.55626e-10 Final line search alpha, max atom move = 1 8.55626e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.302 | 2.302 | 2.302 | 0.0 | 76.04 Neigh | 0.33602 | 0.33602 | 0.33602 | 0.0 | 11.10 Comm | 0.09297 | 0.09297 | 0.09297 | 0.0 | 3.07 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.02 Modify | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.07 Other | | 0.294 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505522 -598.75387 -598.75387 -200.67298 284.61172 -275.59864 -611.03203 -598.75387 0 1505600 -598.75533 -598.75533 -7.0464164 -20.456787 11.82864 -12.511102 -598.75533 0 1505700 -598.75536 -598.75536 -0.67472195 -0.054649996 -0.87853351 -1.0909823 -598.75536 0 1505800 -598.75536 -598.75536 -0.24468259 -0.30752338 -1.137538 0.71101363 -598.75536 0 1505900 -598.75537 -598.75537 0.32208733 -2.4666877 2.7133878 0.71956187 -598.75537 0 1506000 -598.75537 -598.75537 -0.0049085709 0.099534863 -0.040336066 -0.073924509 -598.75537 0 1506100 -598.75537 -598.75537 -0.0002366876 -0.00021831837 -0.000223586 -0.00026815843 -598.75537 0 1506200 -598.75537 -598.75537 -5.5477736e-06 -3.5543742e-05 1.5778389e-05 3.1220323e-06 -598.75537 0 1506300 -598.75537 -598.75537 9.2075722e-10 4.4911059e-09 -5.8041836e-09 4.0753493e-09 -598.75537 0 1506313 -598.75537 -598.75537 -3.3868358e-09 2.4712502e-08 1.5978903e-08 -5.0851912e-08 -598.75537 0 Loop time of 1.46497 on 1 procs for 791 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.753868659 -598.755365244 -598.755365244 Force two-norm initial, final = 1.26368 1.1791e-10 Force max component initial, final = 1.03509 8.61456e-11 Final line search alpha, max atom move = 1 8.61456e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 78.63 Neigh | 0.11551 | 0.11551 | 0.11551 | 0.0 | 7.88 Comm | 0.060114 | 0.060114 | 0.060114 | 0.0 | 4.10 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.03 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.08 Other | | 0.1359 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506313 -598.67214 -598.67214 245.41682 208.21707 -154.76674 682.80013 -598.67214 0 1506400 -598.67378 -598.67378 6.4585735 8.7702747 7.4631 3.1423458 -598.67378 0 1506500 -598.67382 -598.67382 0.2679983 0.67012943 0.025299206 0.10856626 -598.67382 0 1506600 -598.67382 -598.67382 -0.30142707 0.37576741 -0.93364298 -0.34640564 -598.67382 0 1506700 -598.67382 -598.67382 -0.029822584 -0.62154493 0.69014131 -0.15806414 -598.67382 0 1506800 -598.67382 -598.67382 -0.026216705 -0.0048314056 -0.027041086 -0.046777623 -598.67382 0 1506900 -598.67382 -598.67382 -0.0014266434 0.0009834807 -0.0015204425 -0.0037429685 -598.67382 0 1507000 -598.67382 -598.67382 -2.3081141e-05 -1.862081e-05 -1.9167877e-05 -3.1454737e-05 -598.67382 0 1507100 -598.67382 -598.67382 2.5459955e-08 3.5195099e-08 4.8925628e-09 3.6292202e-08 -598.67382 0 1507188 -598.67382 -598.67382 2.5627097e-08 -3.8684578e-08 7.2600856e-08 4.2965014e-08 -598.67382 0 Loop time of 2.92002 on 1 procs for 875 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.672142481 -598.673816795 -598.673816795 Force two-norm initial, final = 1.27327 1.70812e-10 Force max component initial, final = 1.15657 1.22992e-10 Final line search alpha, max atom move = 1 1.22992e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2857 | 2.2857 | 2.2857 | 0.0 | 78.28 Neigh | 0.12536 | 0.12536 | 0.12536 | 0.0 | 4.29 Comm | 0.15749 | 0.15749 | 0.15749 | 0.0 | 5.39 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.06 Other | | 0.3494 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507188 -598.43508 -598.43508 694.25592 110.90663 -29.167527 2001.0287 -598.43508 0 1507200 -598.44601 -598.44601 39.038161 59.2754 5.4726891 52.366394 -598.44601 0 1507300 -598.4486 -598.4486 5.7999627 7.7581776 0.99310357 8.648607 -598.4486 0 1507400 -598.44866 -598.44866 0.25431133 0.24935597 -0.069821344 0.58339936 -598.44866 0 1507500 -598.44866 -598.44866 1.3702791 0.71651896 1.5458413 1.8484771 -598.44866 0 1507600 -598.44867 -598.44867 0.064617105 0.20329669 0.22355842 -0.23300379 -598.44867 0 1507700 -598.44867 -598.44867 0.11178501 0.076537645 0.14040801 0.11840937 -598.44867 0 1507800 -598.44867 -598.44867 0.030019369 0.079866395 0.047810578 -0.037618867 -598.44867 0 1507900 -598.44867 -598.44867 0.099920183 0.11671522 -0.025152001 0.20819733 -598.44867 0 1508000 -598.44867 -598.44867 -0.036088579 -0.040138934 -0.031743072 -0.036383732 -598.44867 0 1508100 -598.44867 -598.44867 0.0018060147 0.0026293669 0.0010604288 0.0017282482 -598.44867 0 1508200 -598.44867 -598.44867 -0.00010458582 -0.00015790961 -0.00062788311 0.00047203525 -598.44867 0 1508300 -598.44867 -598.44867 -4.2834286e-06 0.00080630105 -0.00084566868 2.6517343e-05 -598.44867 0 1508350 -598.44867 -598.44867 -3.1218331e-07 -5.2037257e-07 8.7591262e-07 -1.29209e-06 -598.44867 0 Loop time of 3.53664 on 1 procs for 1162 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.435081855 -598.448665222 -598.448665222 Force two-norm initial, final = 3.50746 3.15459e-09 Force max component initial, final = 3.38979 2.1887e-09 Final line search alpha, max atom move = 1 2.1887e-09 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7278 | 2.7278 | 2.7278 | 0.0 | 77.13 Neigh | 0.24364 | 0.24364 | 0.24364 | 0.0 | 6.89 Comm | 0.188 | 0.188 | 0.188 | 0.0 | 5.32 Output | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.02 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.50 Other | | 0.3586 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508350 -598.09583 -598.09583 1034.7339 -7.4591775 83.212364 3028.4486 -598.09583 0 1508400 -598.12416 -598.12416 21.23728 30.058159 21.009142 12.644538 -598.12416 0 1508500 -598.12512 -598.12512 22.604788 23.834949 10.625625 33.35379 -598.12512 0 1508600 -598.12516 -598.12516 0.093249116 0.17597518 -1.5051379 1.6089101 -598.12516 0 1508700 -598.12516 -598.12516 0.45989286 1.7274913 0.74898986 -1.0968026 -598.12516 0 1508800 -598.12516 -598.12516 -0.044423798 -0.05868292 -0.013292893 -0.061295582 -598.12516 0 1508900 -598.12516 -598.12516 -0.039193778 -0.073466179 0.0027612641 -0.046876417 -598.12516 0 1509000 -598.12516 -598.12516 -0.0038154428 -0.014163408 -0.0047389376 0.0074560176 -598.12516 0 1509100 -598.12516 -598.12516 5.3251132e-05 2.5171997e-05 7.921665e-05 5.536475e-05 -598.12516 0 1509200 -598.12516 -598.12516 1.9944014e-07 2.9313438e-07 4.2702037e-08 2.62484e-07 -598.12516 0 1509228 -598.12516 -598.12516 6.8284789e-08 7.7435435e-08 6.0629215e-08 6.6789717e-08 -598.12516 0 Loop time of 2.76347 on 1 procs for 878 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.095826381 -598.125164228 -598.125164228 Force two-norm initial, final = 5.29916 2.07355e-10 Force max component initial, final = 5.13159 1.31278e-10 Final line search alpha, max atom move = 1 1.31278e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9763 | 1.9763 | 1.9763 | 0.0 | 71.52 Neigh | 0.41126 | 0.41126 | 0.41126 | 0.0 | 14.88 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 3.91 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.02 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.06 Other | | 0.266 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509228 -597.71712 -597.71712 1194.0841 -118.65866 143.55444 3557.3564 -597.71712 0 1509300 -597.75574 -597.75574 -124.39017 -201.08634 70.473266 -242.55744 -597.75574 0 1509400 -597.75643 -597.75643 0.00071415555 1.1245604 -0.29568752 -0.82673039 -597.75643 0 1509500 -597.75644 -597.75644 -1.4603159 -1.6951412 -2.5374222 -0.14838439 -597.75644 0 1509600 -597.75644 -597.75644 0.63780773 1.5339525 -0.064304976 0.44377568 -597.75644 0 1509700 -597.75644 -597.75644 -0.20615075 0.17816275 -0.31532384 -0.48129114 -597.75644 0 1509800 -597.75644 -597.75644 -0.049903067 0.12037566 -0.12979507 -0.14028979 -597.75644 0 1509900 -597.75644 -597.75644 -0.13996767 -0.091450483 -0.39690015 0.068447621 -597.75644 0 1510000 -597.75644 -597.75644 0.038608668 0.063360164 0.016287697 0.036178144 -597.75644 0 1510100 -597.75644 -597.75644 -0.002768849 -0.0042746782 -0.0039476948 -8.4174153e-05 -597.75644 0 1510200 -597.75644 -597.75644 -0.0017262277 -0.0015249091 -0.0024518782 -0.0012018957 -597.75644 0 1510300 -597.75644 -597.75644 -2.746561e-05 0.00035710662 -4.3069756e-05 -0.0003964337 -597.75644 0 1510400 -597.75644 -597.75644 2.1532378e-07 2.0988955e-07 2.4811586e-07 1.8796593e-07 -597.75644 0 1510414 -597.75644 -597.75644 -1.0334612e-08 -6.2301429e-09 -1.0434878e-08 -1.4338816e-08 -597.75644 0 Loop time of 3.55117 on 1 procs for 1186 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.717116507 -597.756444819 -597.756444819 Force two-norm initial, final = 6.23076 6.93265e-11 Force max component initial, final = 6.03016 2.43043e-11 Final line search alpha, max atom move = 1 2.43043e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6466 | 2.6466 | 2.6466 | 0.0 | 74.53 Neigh | 0.35078 | 0.35078 | 0.35078 | 0.0 | 9.88 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 4.05 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.02 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.06 Other | | 0.4072 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 163 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510414 -597.34309 -597.34309 1228.0496 -180.72811 171.78775 3693.089 -597.34309 0 1510500 -597.38387 -597.38387 -46.842452 -116.70944 31.840322 -55.658238 -597.38387 0 1510600 -597.38439 -597.38439 -2.5273922 7.1468791 -4.7392151 -9.9898406 -597.38439 0 1510700 -597.3844 -597.3844 -0.8810218 -1.3494284 -0.78826821 -0.50536877 -597.3844 0 1510800 -597.38441 -597.38441 -0.48219853 3.4596889 2.2044637 -7.1107482 -597.38441 0 1510900 -597.38441 -597.38441 0.69142345 0.61530014 0.32103476 1.1379354 -597.38441 0 1511000 -597.38441 -597.38441 0.039212001 0.18882358 -0.049344553 -0.021843026 -597.38441 0 1511100 -597.38441 -597.38441 -0.086758191 -0.151518 -0.022468348 -0.086288226 -597.38441 0 1511200 -597.38441 -597.38441 -0.00036653932 0.0028765771 0.0053836678 -0.0093598628 -597.38441 0 1511300 -597.38441 -597.38441 -2.1931601e-05 1.7453423e-05 -0.00010749994 2.4251711e-05 -597.38441 0 1511400 -597.38441 -597.38441 6.848923e-07 8.1856643e-07 6.986965e-07 5.3741398e-07 -597.38441 0 1511492 -597.38441 -597.38441 -1.1211957e-09 2.3097186e-09 -5.1197067e-09 -5.5359885e-10 -597.38441 0 Loop time of 3.07853 on 1 procs for 1078 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.343094244 -597.38440592 -597.38440592 Force two-norm initial, final = 6.47149 1.17037e-11 Force max component initial, final = 6.26309 8.68614e-12 Final line search alpha, max atom move = 1 8.68614e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0918 | 2.0918 | 2.0918 | 0.0 | 67.95 Neigh | 0.50895 | 0.50895 | 0.50895 | 0.0 | 16.53 Comm | 0.22694 | 0.22694 | 0.22694 | 0.0 | 7.37 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.02 Modify | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.06 Other | | 0.2483 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 248 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511492 -596.99882 -596.99882 1150.3452 -241.258 171.38045 3520.9131 -596.99882 0 1511500 -597.02388 -597.02388 -271.48535 216.07406 -1237.2692 206.7391 -597.02388 0 1511600 -597.03589 -597.03589 0.47740082 -4.7824479 25.1843 -18.96965 -597.03589 0 1511700 -597.03608 -597.03608 4.023853 3.428091 9.8305698 -1.1871018 -597.03608 0 1511800 -597.03609 -597.03609 1.8503335 6.6614684 -1.5603122 0.44984428 -597.03609 0 1511900 -597.03609 -597.03609 -0.15683114 0.11279009 -0.19174902 -0.3915345 -597.03609 0 1512000 -597.03609 -597.03609 0.24484695 0.9441002 0.0080892452 -0.2176486 -597.03609 0 1512100 -597.03609 -597.03609 0.020818425 0.010272548 0.024781006 0.02740172 -597.03609 0 1512200 -597.03609 -597.03609 0.00025518448 -0.0063414982 -0.0015932548 0.0087003065 -597.03609 0 1512300 -597.03609 -597.03609 0.00041815827 0.00021379357 0.00036361074 0.0006770705 -597.03609 0 1512400 -597.03609 -597.03609 1.9796523e-06 -1.6211759e-05 -9.9983921e-06 3.2149107e-05 -597.03609 0 1512440 -597.03609 -597.03609 4.3426059e-07 1.0747795e-05 -8.8052255e-06 -6.3978756e-07 -597.03609 0 Loop time of 3.10307 on 1 procs for 948 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.998818075 -597.036088251 -597.036088251 Force two-norm initial, final = 6.17565 2.75782e-08 Force max component initial, final = 5.97398 1.82464e-08 Final line search alpha, max atom move = 1 1.82464e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2367 | 2.2367 | 2.2367 | 0.0 | 72.08 Neigh | 0.35719 | 0.35719 | 0.35719 | 0.0 | 11.51 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 3.84 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.02 Modify | 0.0019202 | 0.0019202 | 0.0019202 | 0.0 | 0.06 Other | | 0.3874 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512440 -596.69669 -596.69669 1036.3899 -240.46265 160.26323 3189.369 -596.69669 0 1512500 -596.72612 -596.72612 19.067365 28.002889 23.030544 6.1686632 -596.72612 0 1512600 -596.7269 -596.7269 -24.082359 -43.359817 -55.47127 26.584009 -596.7269 0 1512700 -596.72694 -596.72694 -6.8330782 -8.9497585 -6.2548807 -5.2945953 -596.72694 0 1512800 -596.72694 -596.72694 1.8202752 3.8118944 3.0702168 -1.4212855 -596.72694 0 1512900 -596.72694 -596.72694 -0.007990016 -0.017336855 -0.0035099318 -0.0031232613 -596.72694 0 1513000 -596.72694 -596.72694 -0.005047342 -0.0060952991 -0.0093935157 0.00034678866 -596.72694 0 1513021 -596.72694 -596.72694 0.0011262268 0.0036560502 5.4479087e-05 -0.00033184903 -596.72694 0 Loop time of 1.74211 on 1 procs for 581 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.696692721 -596.726944424 -596.726944424 Force two-norm initial, final = 5.59453 6.68532e-06 Force max component initial, final = 5.41402 6.20939e-06 Final line search alpha, max atom move = 1 6.20939e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 62.59 Neigh | 0.44079 | 0.44079 | 0.44079 | 0.0 | 25.30 Comm | 0.084185 | 0.084185 | 0.084185 | 0.0 | 4.83 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.06 Other | | 0.1254 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 194 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513021 -596.44074 -596.44074 893.9105 -232.08884 151.49243 2762.3279 -596.44074 0 1513100 -596.46299 -596.46299 -13.307806 -16.113618 -59.778723 35.968921 -596.46299 0 1513200 -596.46337 -596.46337 1.9916803 10.852108 -10.5288 5.6517332 -596.46337 0 1513300 -596.46338 -596.46338 -0.18480502 -0.98505747 0.39826228 0.032380133 -596.46338 0 1513400 -596.46338 -596.46338 -0.42477295 -0.17997554 0.025121922 -1.1194652 -596.46338 0 1513500 -596.46338 -596.46338 -0.096718128 -0.15535862 -0.10245426 -0.032341502 -596.46338 0 1513600 -596.46338 -596.46338 -0.0013876475 -0.0074744679 0.040942773 -0.037631248 -596.46338 0 1513700 -596.46338 -596.46338 0.086440644 0.073769109 0.067388544 0.11816428 -596.46338 0 1513800 -596.46338 -596.46338 -0.00016244925 -0.0063972671 0.0028814239 0.0030284954 -596.46338 0 1513860 -596.46338 -596.46338 0.00014857436 -0.0020813967 0.0031531326 -0.00062601274 -596.46338 0 Loop time of 1.93575 on 1 procs for 839 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.440742966 -596.463379408 -596.463379408 Force two-norm initial, final = 4.84764 6.51276e-06 Force max component initial, final = 4.69116 5.3567e-06 Final line search alpha, max atom move = 1 5.3567e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3795 | 1.3795 | 1.3795 | 0.0 | 71.27 Neigh | 0.29314 | 0.29314 | 0.29314 | 0.0 | 15.14 Comm | 0.084174 | 0.084174 | 0.084174 | 0.0 | 4.35 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.02 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.09 Other | | 0.1768 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513860 -596.23181 -596.23181 722.12051 -209.00863 115.04129 2260.3289 -596.23181 0 1513900 -596.24606 -596.24606 -32.6988 -27.989649 -30.657116 -39.449634 -596.24606 0 1514000 -596.24721 -596.24721 -31.729929 -16.894238 -82.883815 4.5882651 -596.24721 0 1514100 -596.24725 -596.24725 -1.7802103 -4.7098101 -0.47320203 -0.15761874 -596.24725 0 1514200 -596.24725 -596.24725 1.1581356 -1.2327207 4.2782295 0.42889804 -596.24725 0 1514300 -596.24726 -596.24726 0.0012071643 0.1972279 -0.045446652 -0.14815975 -596.24726 0 1514400 -596.24726 -596.24726 0.15741411 0.24939597 0.24711285 -0.024266493 -596.24726 0 1514500 -596.24726 -596.24726 0.05061304 0.10553731 0.075952734 -0.029650926 -596.24726 0 1514600 -596.24726 -596.24726 -0.18315433 -0.017344863 -0.33443903 -0.1976791 -596.24726 0 1514700 -596.24726 -596.24726 -0.018089717 -0.032274126 -0.0054752372 -0.016519788 -596.24726 0 1514800 -596.24726 -596.24726 -5.2693541e-06 1.7587572e-05 -4.2388124e-05 8.9924898e-06 -596.24726 0 1514900 -596.24726 -596.24726 -6.4706343e-07 3.0283591e-07 -1.3270325e-06 -9.1699368e-07 -596.24726 0 1514980 -596.24726 -596.24726 1.5293989e-09 -1.5615712e-08 -4.3410418e-09 2.4544951e-08 -596.24726 0 Loop time of 2.78176 on 1 procs for 1120 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.231806969 -596.24725529 -596.24725529 Force two-norm initial, final = 3.96959 1.37854e-10 Force max component initial, final = 3.84014 4.16998e-11 Final line search alpha, max atom move = 1 4.16998e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0426 | 2.0426 | 2.0426 | 0.0 | 73.43 Neigh | 0.28436 | 0.28436 | 0.28436 | 0.0 | 10.22 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 4.86 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.02 Modify | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 0.08 Other | | 0.3168 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514980 -596.06871 -596.06871 564.75472 -165.89493 90.713733 1769.4454 -596.06871 0 1515000 -596.077 -596.077 86.817851 181.77903 377.06687 -298.39234 -596.077 0 1515100 -596.07826 -596.07826 2.931809 -6.107012 -21.774307 36.676746 -596.07826 0 1515200 -596.07829 -596.07829 -1.6281738 -0.94212508 -1.3050841 -2.6373124 -596.07829 0 1515300 -596.07829 -596.07829 -0.31513967 1.2532738 -1.8353138 -0.36337906 -596.07829 0 1515400 -596.07829 -596.07829 0.078455727 0.12047287 0.17104563 -0.056151311 -596.07829 0 1515500 -596.07829 -596.07829 -0.00054046883 -0.0029655927 -0.063935914 0.0652801 -596.07829 0 1515600 -596.07829 -596.07829 0.0055140601 -0.057838603 0.0049034082 0.069477375 -596.07829 0 1515700 -596.07829 -596.07829 0.041937318 0.072944926 -0.0039488332 0.056815862 -596.07829 0 1515800 -596.07829 -596.07829 -2.7949242e-05 -2.1978077e-05 -3.7082038e-05 -2.4787611e-05 -596.07829 0 1515893 -596.07829 -596.07829 -1.6963115e-06 -2.2752234e-06 -1.992997e-06 -8.207141e-07 -596.07829 0 Loop time of 1.99255 on 1 procs for 913 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.068713377 -596.078287328 -596.078287328 Force two-norm initial, final = 3.10755 5.60089e-09 Force max component initial, final = 3.00714 3.86781e-09 Final line search alpha, max atom move = 1 3.86781e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 72.93 Neigh | 0.21193 | 0.21193 | 0.21193 | 0.0 | 10.64 Comm | 0.092879 | 0.092879 | 0.092879 | 0.0 | 4.66 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.02 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.08 Other | | 0.2325 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515893 -595.95067 -595.95067 396.3952 -146.23212 59.446272 1275.9714 -595.95067 0 1515900 -595.95392 -595.95392 16.491434 -5.923667 59.724131 -4.3261615 -595.95392 0 1516000 -595.95572 -595.95572 -2.69625 -3.1946579 -2.5744759 -2.3196162 -595.95572 0 1516100 -595.95573 -595.95573 8.146301 7.1408156 18.256669 -0.95858112 -595.95573 0 1516200 -595.95573 -595.95573 0.9949105 0.708884 1.7760917 0.49975582 -595.95573 0 1516300 -595.95573 -595.95573 -0.19596 -0.2650657 -0.13899758 -0.18381671 -595.95573 0 1516400 -595.95573 -595.95573 0.021696566 0.016536835 0.044142575 0.0044102884 -595.95573 0 1516500 -595.95573 -595.95573 -0.00022980132 -0.00050031047 0.001568029 -0.0017571225 -595.95573 0 1516600 -595.95573 -595.95573 -1.28304e-05 -1.2801403e-05 -1.2788491e-05 -1.2901308e-05 -595.95573 0 1516699 -595.95573 -595.95573 3.2890994e-08 5.5461044e-08 1.4876164e-07 -1.055497e-07 -595.95573 0 Loop time of 1.68905 on 1 procs for 806 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.950667575 -595.955728618 -595.955728618 Force two-norm initial, final = 2.24506 3.43858e-10 Force max component initial, final = 2.16906 2.52927e-10 Final line search alpha, max atom move = 1 2.52927e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3088 | 1.3088 | 1.3088 | 0.0 | 77.49 Neigh | 0.1398 | 0.1398 | 0.1398 | 0.0 | 8.28 Comm | 0.069915 | 0.069915 | 0.069915 | 0.0 | 4.14 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.02 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.09 Other | | 0.1686 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516699 -595.87649 -595.87649 258.7469 -84.172755 45.93066 814.4828 -595.87649 0 1516700 -595.87659 -595.87659 -164.52238 -209.9346 -173.08255 -110.55001 -595.87659 0 1516800 -595.87852 -595.87852 -3.1028604 -4.0180802 -2.0624535 -3.2280474 -595.87852 0 1516900 -595.87853 -595.87853 -0.24134688 -0.19949078 -0.14316893 -0.38138092 -595.87853 0 1517000 -595.87853 -595.87853 -0.55337021 0.23923699 -0.63672495 -1.2626227 -595.87853 0 1517100 -595.87853 -595.87853 -0.12851061 -0.74420133 -0.30429755 0.66296704 -595.87853 0 1517200 -595.87853 -595.87853 -0.10075455 -0.12532906 -0.12333467 -0.053599924 -595.87853 0 1517300 -595.87853 -595.87853 -0.045268596 -0.07115176 -0.015482747 -0.049171283 -595.87853 0 1517400 -595.87853 -595.87853 -0.0026215559 -0.0053782857 0.0065315595 -0.0090179415 -595.87853 0 1517441 -595.87853 -595.87853 0.0019442534 -0.0055485359 0.0076094006 0.0037718955 -595.87853 0 Loop time of 2.38605 on 1 procs for 742 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.876487099 -595.8785343 -595.8785343 Force two-norm initial, final = 1.43086 1.84228e-05 Force max component initial, final = 1.38482 1.29393e-05 Final line search alpha, max atom move = 1 1.29393e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8845 | 1.8845 | 1.8845 | 0.0 | 78.98 Neigh | 0.12889 | 0.12889 | 0.12889 | 0.0 | 5.40 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 4.84 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.07 Other | | 0.2553 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517441 -595.84565 -595.84565 114.38667 -15.423434 17.961933 340.62152 -595.84565 0 1517500 -595.84601 -595.84601 -3.3444017 -2.178043 -3.6513221 -4.2038401 -595.84601 0 1517600 -595.84602 -595.84602 -1.2720707 -5.3244386 -2.2315213 3.7397479 -595.84602 0 1517700 -595.84602 -595.84602 0.67485837 -0.061490401 1.2847459 0.80131962 -595.84602 0 1517800 -595.84602 -595.84602 0.025484696 0.15429313 -0.11261378 0.03477474 -595.84602 0 1517900 -595.84602 -595.84602 -0.031563628 -0.023037106 -0.027232433 -0.044421344 -595.84602 0 1518000 -595.84602 -595.84602 -0.029757428 -0.026540777 -0.011256639 -0.051474868 -595.84602 0 1518100 -595.84602 -595.84602 -0.00027680971 -0.00040535439 -0.00077683937 0.00035176462 -595.84602 0 1518200 -595.84602 -595.84602 -3.2591363e-07 -9.9026825e-06 9.1560247e-06 -2.3108308e-07 -595.84602 0 1518300 -595.84602 -595.84602 -1.213834e-09 -7.8881056e-10 -2.0583922e-08 1.7731231e-08 -595.84602 0 1518302 -595.84602 -595.84602 6.6810028e-08 6.8250153e-08 7.5460319e-08 5.6719611e-08 -595.84602 0 Loop time of 2.97762 on 1 procs for 861 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.845650901 -595.846018817 -595.846018817 Force two-norm initial, final = 0.596039 1.99708e-10 Force max component initial, final = 0.579213 1.28324e-10 Final line search alpha, max atom move = 1 1.28324e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4017 | 2.4017 | 2.4017 | 0.0 | 80.66 Neigh | 0.15881 | 0.15881 | 0.15881 | 0.0 | 5.33 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 3.68 Output | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.02 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.05 Other | | 0.3052 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518302 -595.85771 -595.85771 -42.621218 7.2158559 -8.7158355 -126.36368 -595.85771 0 1518400 -595.85775 -595.85775 -0.67279064 -0.29561027 0.16701223 -1.8897739 -595.85775 0 1518500 -595.85775 -595.85775 0.71872373 0.68408698 1.0072665 0.46481768 -595.85775 0 1518600 -595.85775 -595.85775 0.13348002 0.11559863 0.10083674 0.1840047 -595.85775 0 1518700 -595.85775 -595.85775 -0.0012502153 7.3221573e-05 -9.73681e-06 -0.0038141308 -595.85775 0 1518800 -595.85775 -595.85775 -9.7767267e-06 -7.961397e-06 -6.6066797e-06 -1.4762103e-05 -595.85775 0 1518900 -595.85775 -595.85775 -5.7192573e-07 -6.5637369e-07 -6.7987409e-08 -9.914161e-07 -595.85775 0 1518911 -595.85775 -595.85775 -5.1292899e-08 1.5199841e-07 -1.7314712e-07 -1.3272998e-07 -595.85775 0 Loop time of 2.4301 on 1 procs for 609 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.857705412 -595.857752149 -595.857752149 Force two-norm initial, final = 0.220748 5.19662e-10 Force max component initial, final = 0.214888 2.9444e-10 Final line search alpha, max atom move = 1 2.9444e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9127 | 1.9127 | 1.9127 | 0.0 | 78.71 Neigh | 0.10039 | 0.10039 | 0.10039 | 0.0 | 4.13 Comm | 0.094051 | 0.094051 | 0.094051 | 0.0 | 3.87 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.06 Other | | 0.3211 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518911 -595.91295 -595.91295 -170.6033 64.1574 -21.591566 -554.37573 -595.91295 0 1519000 -595.91396 -595.91396 -12.873567 -24.654627 -19.666247 5.700174 -595.91396 0 1519100 -595.91398 -595.91398 -5.3102405 -2.5392846 -6.1086973 -7.2827396 -595.91398 0 1519200 -595.91398 -595.91398 -1.968413 -3.9340985 -1.3369275 -0.63421308 -595.91398 0 1519300 -595.91398 -595.91398 -0.0010945295 0.00016856134 4.1197396e-05 -0.0034933473 -595.91398 0 1519400 -595.91398 -595.91398 -3.6090728e-05 -5.0399083e-06 -1.3299115e-05 -8.993316e-05 -595.91398 0 1519449 -595.91398 -595.91398 -4.1635095e-09 3.0659074e-08 9.019598e-10 -4.4051562e-08 -595.91398 0 Loop time of 2.1045 on 1 procs for 538 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.912952922 -595.913976994 -595.913976994 Force two-norm initial, final = 0.97521 1.2126e-10 Force max component initial, final = 0.942726 7.49106e-11 Final line search alpha, max atom move = 1 7.49106e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5425 | 1.5425 | 1.5425 | 0.0 | 73.29 Neigh | 0.2178 | 0.2178 | 0.2178 | 0.0 | 10.35 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 5.53 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.06 Other | | 0.2264 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519449 -596.01161 -596.01161 -309.56705 107.43708 -49.085852 -987.05238 -596.01161 0 1519500 -596.0147 -596.0147 92.030711 42.495556 125.49119 108.10539 -596.0147 0 1519600 -596.0149 -596.0149 -0.80903853 8.6655548 -3.4967699 -7.5959005 -596.0149 0 1519700 -596.0149 -596.0149 -5.4769335 -3.6546388 -9.9066484 -2.8695133 -596.0149 0 1519800 -596.0149 -596.0149 0.064592719 0.0048817536 0.10285173 0.086044669 -596.0149 0 1519900 -596.0149 -596.0149 -0.0029777992 -0.017046145 0.0011377631 0.0069749843 -596.0149 0 1520000 -596.0149 -596.0149 -0.00061434189 0.0016071482 -0.0013292896 -0.0021208843 -596.0149 0 1520100 -596.0149 -596.0149 0.00056250797 0.0002775211 0.00064918484 0.00076081797 -596.0149 0 1520200 -596.0149 -596.0149 -2.5799766e-08 -2.0796051e-07 2.2358984e-07 -9.3028623e-08 -596.0149 0 1520259 -596.0149 -596.0149 -1.2768442e-08 -1.4092518e-08 -8.2741292e-09 -1.593868e-08 -596.0149 0 Loop time of 2.38188 on 1 procs for 810 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.011607188 -596.014900494 -596.014900494 Force two-norm initial, final = 1.73552 5.11658e-11 Force max component initial, final = 1.67835 2.71017e-11 Final line search alpha, max atom move = 1 2.71017e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8234 | 1.8234 | 1.8234 | 0.0 | 76.55 Neigh | 0.23128 | 0.23128 | 0.23128 | 0.0 | 9.71 Comm | 0.087716 | 0.087716 | 0.087716 | 0.0 | 3.68 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.02 Modify | 0.017371 | 0.017371 | 0.017371 | 0.0 | 0.73 Other | | 0.2216 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520259 -596.15474 -596.15474 -446.21945 134.187 -67.687051 -1405.1583 -596.15474 0 1520300 -596.16099 -596.16099 1.8177769 -28.742704 37.723905 -3.5278704 -596.16099 0 1520400 -596.16153 -596.16153 3.512873 8.8007904 -0.66174897 2.3995775 -596.16153 0 1520500 -596.16155 -596.16155 -1.1385175 0.37513438 -2.288024 -1.5026629 -596.16155 0 1520600 -596.16155 -596.16155 -1.1048206 -0.26709636 -1.4560305 -1.591335 -596.16155 0 1520700 -596.16155 -596.16155 -0.24384201 0.061859322 -0.20374634 -0.58963899 -596.16155 0 1520800 -596.16155 -596.16155 -0.056667378 -0.063397678 -0.087217027 -0.019387429 -596.16155 0 1520802 -596.16155 -596.16155 -0.0014268577 0.02887559 0.084511384 -0.11766755 -596.16155 0 Loop time of 1.64498 on 1 procs for 543 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.15473709 -596.161551287 -596.161551287 Force two-norm initial, final = 2.4675 0.00027559 Force max component initial, final = 2.38891 0.000200047 Final line search alpha, max atom move = 1 0.000200047 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 68.61 Neigh | 0.25231 | 0.25231 | 0.25231 | 0.0 | 15.34 Comm | 0.088381 | 0.088381 | 0.088381 | 0.0 | 5.37 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.07 Other | | 0.1741 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520802 -596.34347 -596.34347 -577.28618 166.76545 -90.311462 -1808.3125 -596.34347 0 1520900 -596.35485 -596.35485 14.718937 11.901177 15.913849 16.341786 -596.35485 0 1521000 -596.35499 -596.35499 -0.8232317 0.1852567 -2.4464517 -0.20850008 -596.35499 0 1521100 -596.355 -596.355 -0.11977688 -0.10382459 -0.076072462 -0.17943359 -596.355 0 1521200 -596.355 -596.355 -0.079656082 -0.091997324 -0.18546329 0.038492367 -596.355 0 1521300 -596.355 -596.355 -0.027200061 -0.039347609 -0.0067049202 -0.035547652 -596.355 0 1521340 -596.355 -596.355 -0.045287395 -0.13452421 -0.019339026 0.018001053 -596.355 0 Loop time of 1.56595 on 1 procs for 538 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.343468279 -596.354997814 -596.354997814 Force two-norm initial, final = 3.17504 0.000249055 Force max component initial, final = 3.07361 0.000228578 Final line search alpha, max atom move = 1 0.000228578 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 64.69 Neigh | 0.28522 | 0.28522 | 0.28522 | 0.0 | 18.21 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 7.33 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.07 Other | | 0.1515 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521340 -596.57853 -596.57853 -712.4872 184.87354 -119.67834 -2202.6568 -596.57853 0 1521400 -596.59516 -596.59516 23.206448 -79.125441 5.9035205 142.84126 -596.59516 0 1521500 -596.59581 -596.59581 -10.245425 -1.8177596 -11.102117 -17.816399 -596.59581 0 1521600 -596.59589 -596.59589 3.480428 -1.8298102 8.7688688 3.5022255 -596.59589 0 1521700 -596.59589 -596.59589 0.50901284 -0.6329897 0.25211126 1.907917 -596.59589 0 1521800 -596.59589 -596.59589 0.16277668 0.15542898 0.2916687 0.041232355 -596.59589 0 1521900 -596.59589 -596.59589 -0.0099494866 -0.050964815 -0.046283884 0.067400239 -596.59589 0 1522000 -596.59589 -596.59589 0.038230786 0.094023212 0.054911402 -0.034242256 -596.59589 0 1522100 -596.59589 -596.59589 0.0025229176 0.0020212589 0.002620425 0.0029270689 -596.59589 0 1522200 -596.59589 -596.59589 7.1615681e-06 -1.8590077e-05 -2.7335698e-05 6.7410479e-05 -596.59589 0 1522300 -596.59589 -596.59589 -5.3978415e-08 5.5993334e-08 -8.9975423e-08 -1.2795316e-07 -596.59589 0 1522326 -596.59589 -596.59589 7.4879453e-08 1.0059662e-07 6.1724623e-08 6.2317116e-08 -596.59589 0 Loop time of 2.70211 on 1 procs for 986 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.578529836 -596.595892767 -596.595892767 Force two-norm initial, final = 3.86498 2.73348e-10 Force max component initial, final = 3.74278 1.70865e-10 Final line search alpha, max atom move = 1 1.70865e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0422 | 2.0422 | 2.0422 | 0.0 | 75.58 Neigh | 0.28647 | 0.28647 | 0.28647 | 0.0 | 10.60 Comm | 0.11881 | 0.11881 | 0.11881 | 0.0 | 4.40 Output | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.02 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.07 Other | | 0.252 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 224 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522326 -596.85976 -596.85976 -836.82766 194.8076 -137.50053 -2567.7901 -596.85976 0 1522400 -596.88305 -596.88305 -62.498279 3.0521431 -93.01743 -97.529552 -596.88305 0 1522500 -596.88362 -596.88362 -6.139268 -23.020971 19.008004 -14.404838 -596.88362 0 1522600 -596.88366 -596.88366 -0.72901934 0.27662146 -0.16849071 -2.2951888 -596.88366 0 1522700 -596.88366 -596.88366 -0.24368954 -0.15633028 -0.154069 -0.42066934 -596.88366 0 1522800 -596.88366 -596.88366 -0.1583501 0.4886255 -0.57973651 -0.38393928 -596.88366 0 1522900 -596.88366 -596.88366 0.35609483 0.22112221 0.3186212 0.52854108 -596.88366 0 1523000 -596.88366 -596.88366 -0.042911057 -0.1555281 0.16197841 -0.13518347 -596.88366 0 1523100 -596.88366 -596.88366 0.0011179848 -0.12016709 0.070337986 0.053183055 -596.88366 0 1523200 -596.88366 -596.88366 -0.023092322 0.010934257 -0.032783543 -0.047427681 -596.88366 0 1523300 -596.88366 -596.88366 -0.00089134922 -0.0057942545 0.0015076924 0.0016125144 -596.88366 0 1523400 -596.88366 -596.88366 -0.00087048859 -0.0012705561 0.0001711302 -0.0015120399 -596.88366 0 1523500 -596.88366 -596.88366 0.00028044717 0.00028890018 0.00026983391 0.00028260741 -596.88366 0 1523568 -596.88366 -596.88366 4.3278159e-07 1.4534487e-06 9.0371118e-07 -1.0588151e-06 -596.88366 0 Loop time of 2.92684 on 1 procs for 1242 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.859762703 -596.883661817 -596.883661817 Force two-norm initial, final = 4.502 3.79587e-09 Force max component initial, final = 4.36164 2.46763e-09 Final line search alpha, max atom move = 1 2.46763e-09 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2915 | 2.2915 | 2.2915 | 0.0 | 78.29 Neigh | 0.25723 | 0.25723 | 0.25723 | 0.0 | 8.79 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 4.17 Output | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Modify | 0.0025315 | 0.0025315 | 0.0025315 | 0.0 | 0.09 Other | | 0.2527 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 Neighbor list builds = 228 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523568 -597.1837 -597.1837 -930.66411 187.59231 -148.15469 -2831.4299 -597.1837 0 1523600 -597.21092 -597.21092 392.86998 369.71167 297.91405 510.98422 -597.21092 0 1523700 -597.21397 -597.21397 -31.405421 -23.201934 -48.015047 -22.999284 -597.21397 0 1523800 -597.21399 -597.21399 -1.6498672 1.6731773 -6.4846853 -0.13809351 -597.21399 0 1523900 -597.21399 -597.21399 -4.122597 -7.6332326 -4.9196598 0.18510148 -597.21399 0 1524000 -597.21399 -597.21399 -0.40812191 -0.86621286 0.21805009 -0.57620296 -597.21399 0 1524100 -597.21399 -597.21399 -0.29768968 -0.18937111 -0.52264609 -0.18105183 -597.21399 0 1524200 -597.21399 -597.21399 -0.28375991 -0.40278533 0.34442824 -0.79292264 -597.21399 0 1524300 -597.21399 -597.21399 0.09052524 0.14973085 0.18768619 -0.065841313 -597.21399 0 1524400 -597.21399 -597.21399 0.0084517902 -0.050566781 0.11641124 -0.040489094 -597.21399 0 1524500 -597.21399 -597.21399 -0.0046052222 0.0037510468 -0.010852275 -0.0067144384 -597.21399 0 1524600 -597.21399 -597.21399 -0.00019632127 -0.00010574385 -0.00030179586 -0.00018142409 -597.21399 0 1524697 -597.21399 -597.21399 1.3351044e-08 6.8963339e-07 5.4752451e-08 -7.0433271e-07 -597.21399 0 Loop time of 2.89882 on 1 procs for 1129 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.183703248 -597.21399039 -597.21399039 Force two-norm initial, final = 4.96417 1.68254e-09 Force max component initial, final = 4.80745 1.19591e-09 Final line search alpha, max atom move = 1 1.19591e-09 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1547 | 2.1547 | 2.1547 | 0.0 | 74.33 Neigh | 0.27135 | 0.27135 | 0.27135 | 0.0 | 9.36 Comm | 0.15562 | 0.15562 | 0.15562 | 0.0 | 5.37 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.02 Modify | 0.0023086 | 0.0023086 | 0.0023086 | 0.0 | 0.08 Other | | 0.3144 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 204 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524697 -597.54163 -597.54163 -991.85177 173.52085 -143.49533 -3005.5808 -597.54163 0 1524700 -597.54508 -597.54508 349.4574 -1277.9259 -413.84187 2740.14 -597.54508 0 1524800 -597.57619 -597.57619 -18.075489 -2.6731503 -24.612417 -26.9409 -597.57619 0 1524900 -597.57653 -597.57653 -1.2464572 -0.92459411 -1.2030566 -1.6117207 -597.57653 0 1525000 -597.57654 -597.57654 2.2859709 5.7847474 -1.3108192 2.3839846 -597.57654 0 1525100 -597.57654 -597.57654 0.07083334 0.34106849 0.18264608 -0.31121455 -597.57654 0 1525200 -597.57654 -597.57654 0.093323745 0.14152919 0.0052487235 0.13319332 -597.57654 0 1525300 -597.57654 -597.57654 0.16912585 0.34552194 0.080928891 0.080926715 -597.57654 0 1525400 -597.57654 -597.57654 -0.025731051 1.8499724 -1.4605066 -0.46665899 -597.57654 0 1525500 -597.57654 -597.57654 -0.11720243 -0.2225265 -0.045862324 -0.083218457 -597.57654 0 1525600 -597.57654 -597.57654 -0.017825871 -0.023220693 -0.0075081558 -0.022748765 -597.57654 0 1525700 -597.57654 -597.57654 -0.0037619484 0.0029808313 -0.0068470412 -0.0074196353 -597.57654 0 1525800 -597.57654 -597.57654 -0.013171203 -0.015775609 -0.012993237 -0.010744763 -597.57654 0 1525899 -597.57654 -597.57654 1.9701616e-05 -5.223095e-05 9.1843877e-05 1.949192e-05 -597.57654 0 Loop time of 3.75579 on 1 procs for 1202 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.541629699 -597.576540774 -597.576540774 Force two-norm initial, final = 5.26826 1.82676e-07 Force max component initial, final = 5.10077 1.55803e-07 Final line search alpha, max atom move = 1 1.55803e-07 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7657 | 2.7657 | 2.7657 | 0.0 | 73.64 Neigh | 0.41633 | 0.41633 | 0.41633 | 0.0 | 11.09 Comm | 0.21758 | 0.21758 | 0.21758 | 0.0 | 5.79 Output | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Modify | 0.0026162 | 0.0026162 | 0.0026162 | 0.0 | 0.07 Other | | 0.3527 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525899 -597.91437 -597.91437 -1016.3325 115.65595 -126.5255 -3038.1278 -597.91437 0 1525900 -597.91586 -597.91586 447.56453 724.91269 616.30409 1.476797 -597.91586 0 1526000 -597.94994 -597.94994 18.767096 259.45632 42.787578 -245.94261 -597.94994 0 1526100 -597.95057 -597.95057 -2.2216841 -1.1874564 -4.8053371 -0.67225895 -597.95057 0 1526200 -597.95057 -597.95057 6.1151381 -7.0808056 16.500832 8.9253876 -597.95057 0 1526300 -597.95057 -597.95057 0.70963224 0.76124554 0.35154795 1.0161032 -597.95057 0 1526400 -597.95058 -597.95058 -0.025379612 -0.0051527735 -0.017196491 -0.053789571 -597.95058 0 1526500 -597.95058 -597.95058 -0.00051117239 -0.0018096999 -0.0017005075 0.0019766902 -597.95058 0 1526572 -597.95058 -597.95058 -0.00091989542 -0.0020202256 0.0057438786 -0.0064833393 -597.95058 0 Loop time of 1.90064 on 1 procs for 673 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.914371565 -597.950575102 -597.950575102 Force two-norm initial, final = 5.31971 1.54663e-05 Force max component initial, final = 5.15354 1.09983e-05 Final line search alpha, max atom move = 1 1.09983e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2532 | 1.2532 | 1.2532 | 0.0 | 65.94 Neigh | 0.38447 | 0.38447 | 0.38447 | 0.0 | 20.23 Comm | 0.095156 | 0.095156 | 0.095156 | 0.0 | 5.01 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.02 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.08 Other | | 0.1658 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526572 -598.27009 -598.27009 -936.11761 55.298538 -74.312079 -2789.3393 -598.27009 0 1526600 -598.29833 -598.29833 169.94838 773.53619 -499.01345 235.32239 -598.29833 0 1526700 -598.3009 -598.3009 9.699855 12.786021 -5.7179577 22.031502 -598.3009 0 1526800 -598.30103 -598.30103 4.1091162 1.1229382 7.2634846 3.9409259 -598.30103 0 1526900 -598.30104 -598.30104 0.46582363 -0.17229247 5.008881 -3.4391177 -598.30104 0 1527000 -598.30105 -598.30105 0.38874884 0.26393195 0.31589802 0.58641656 -598.30105 0 1527100 -598.30105 -598.30105 -0.11250936 -0.40320661 -0.1265908 0.19226933 -598.30105 0 1527170 -598.30105 -598.30105 0.012668369 0.030999504 0.017048111 -0.010042507 -598.30105 0 Loop time of 2.14732 on 1 procs for 598 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.27008992 -598.301049734 -598.301049734 Force two-norm initial, final = 4.88236 0.000113318 Force max component initial, final = 4.72926 5.253e-05 Final line search alpha, max atom move = 1 5.253e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 62.53 Neigh | 0.53101 | 0.53101 | 0.53101 | 0.0 | 24.73 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 4.93 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.02 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.06 Other | | 0.166 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 304 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527170 -598.55978 -598.55978 -759.92767 -43.157107 -19.931729 -2216.6942 -598.55978 0 1527200 -598.57724 -598.57724 -11.705766 -2.198355 35.772219 -68.691164 -598.57724 0 1527300 -598.57906 -598.57906 -29.943409 -51.248638 0.8992241 -39.480814 -598.57906 0 1527400 -598.57913 -598.57913 -4.1875642 -5.1884861 -9.3681839 1.9939774 -598.57913 0 1527500 -598.57913 -598.57913 -0.41174427 -0.23804875 -0.31954087 -0.6776432 -598.57913 0 1527600 -598.57913 -598.57913 0.07535695 -0.070297565 0.28706964 0.0092987729 -598.57913 0 1527700 -598.57913 -598.57913 0.069711031 0.37165919 -0.0068930653 -0.15563303 -598.57913 0 1527800 -598.57913 -598.57913 -0.025697403 -0.0025606913 0.058487227 -0.13301874 -598.57913 0 1527900 -598.57913 -598.57913 -0.029060817 -0.012728484 -0.048551871 -0.025902094 -598.57913 0 1528000 -598.57913 -598.57913 -9.7569482e-05 0.00015792579 0.00011560976 -0.00056624399 -598.57913 0 1528100 -598.57913 -598.57913 -9.6773984e-06 -4.9842319e-06 -3.6479462e-06 -2.0400017e-05 -598.57913 0 1528200 -598.57913 -598.57913 -6.3785577e-09 -4.4026425e-08 -5.0345145e-08 7.5235898e-08 -598.57913 0 1528255 -598.57913 -598.57913 -1.7892416e-08 9.6596935e-09 -5.5543363e-09 -5.7782607e-08 -598.57913 0 Loop time of 3.70135 on 1 procs for 1085 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.559781569 -598.579130325 -598.579130325 Force two-norm initial, final = 3.87938 1.06602e-10 Force max component initial, final = 3.75676 9.79347e-11 Final line search alpha, max atom move = 1 9.79347e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8678 | 2.8678 | 2.8678 | 0.0 | 77.48 Neigh | 0.33882 | 0.33882 | 0.33882 | 0.0 | 9.15 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 3.95 Output | 0.016299 | 0.016299 | 0.016299 | 0.0 | 0.44 Modify | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.06 Other | | 0.3302 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528255 -598.72671 -598.72671 -434.89248 -150.44886 86.215646 -1240.4442 -598.72671 0 1528300 -598.73225 -598.73225 8.0498265 17.020966 -48.062348 55.190862 -598.73225 0 1528400 -598.73261 -598.73261 3.457576 3.6139877 4.1812829 2.5774574 -598.73261 0 1528500 -598.73261 -598.73261 -0.95747512 0.75891244 -4.7848735 1.1535357 -598.73261 0 1528600 -598.73261 -598.73261 -0.31286916 -0.43060551 -0.45590409 -0.052097873 -598.73261 0 1528700 -598.73261 -598.73261 0.010828451 0.020986759 0.010170089 0.0013285036 -598.73261 0 1528800 -598.73261 -598.73261 0.0083630918 -0.0046295617 0.030944474 -0.0012256371 -598.73261 0 1528900 -598.73261 -598.73261 0.00015541655 0.0002279698 -0.00015607971 0.00039435956 -598.73261 0 1529000 -598.73261 -598.73261 -4.0091556e-06 -2.6444673e-05 -3.0985163e-05 4.5402368e-05 -598.73261 0 1529031 -598.73261 -598.73261 7.4320359e-08 1.4685556e-07 -7.0252045e-07 7.7862596e-07 -598.73261 0 Loop time of 2.27071 on 1 procs for 776 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.726707372 -598.732614232 -598.732614232 Force two-norm initial, final = 2.19078 1.79811e-09 Force max component initial, final = 2.10157 1.31921e-09 Final line search alpha, max atom move = 1 1.31921e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6793 | 1.6793 | 1.6793 | 0.0 | 73.95 Neigh | 0.26569 | 0.26569 | 0.26569 | 0.0 | 11.70 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 5.13 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.02 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.07 Other | | 0.2072 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 153 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529031 -598.73126 -598.73126 -6.1514191 -252.23059 215.15968 18.616654 -598.73126 0 1529100 -598.73129 -598.73129 0.13251318 -0.1066147 0.51772447 -0.01357024 -598.73129 0 1529200 -598.73129 -598.73129 -0.0044763086 0.0129442 -0.013789787 -0.012583339 -598.73129 0 1529300 -598.73129 -598.73129 -2.3176425e-05 -2.4651777e-05 -2.2402381e-05 -2.2475117e-05 -598.73129 0 1529394 -598.73129 -598.73129 1.5421619e-06 2.5101762e-06 8.9641127e-07 1.2198983e-06 -598.73129 0 Loop time of 0.670224 on 1 procs for 363 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.73126214 -598.731289212 -598.731289212 Force two-norm initial, final = 0.562538 5.32474e-09 Force max component initial, final = 0.427257 4.2523e-09 Final line search alpha, max atom move = 1 4.2523e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54157 | 0.54157 | 0.54157 | 0.0 | 80.80 Neigh | 0.0093322 | 0.0093322 | 0.0093322 | 0.0 | 1.39 Comm | 0.022676 | 0.022676 | 0.022676 | 0.0 | 3.38 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.09598 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529394 -598.58024 -598.58024 413.29729 -351.61848 327.58308 1263.9273 -598.58024 0 1529400 -598.58406 -598.58406 -93.224525 -391.45867 298.89449 -187.10939 -598.58406 0 1529500 -598.58595 -598.58595 26.532413 38.813498 3.290555 37.493186 -598.58595 0 1529600 -598.586 -598.586 -2.8379256 -4.0953745 -7.9837656 3.5653633 -598.586 0 1529700 -598.586 -598.586 1.3508728 -0.81159981 2.7593886 2.1048295 -598.586 0 1529800 -598.586 -598.586 0.003229222 -0.011841705 -0.031600083 0.053129454 -598.586 0 1529900 -598.586 -598.586 -0.0044534748 0.020801215 0.016236826 -0.050398465 -598.586 0 1530000 -598.586 -598.586 -0.00097025331 -0.00016330515 0.0016130486 -0.0043605034 -598.586 0 1530100 -598.586 -598.586 -0.016897532 -0.017619347 -0.0092158725 -0.023857376 -598.586 0 1530200 -598.586 -598.586 -1.2911741e-06 -3.2909274e-06 2.7447819e-05 -2.8030414e-05 -598.586 0 1530300 -598.586 -598.586 6.5314848e-08 -4.4645026e-09 1.9430514e-08 1.8097853e-07 -598.586 0 1530344 -598.586 -598.586 8.114327e-11 9.6335163e-09 -5.6723041e-09 -3.7177824e-09 -598.586 0 Loop time of 2.83939 on 1 procs for 950 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.580237868 -598.58600249 -598.58600249 Force two-norm initial, final = 2.35882 2.25667e-11 Force max component initial, final = 2.14098 1.63232e-11 Final line search alpha, max atom move = 1 1.63232e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1597 | 2.1597 | 2.1597 | 0.0 | 76.06 Neigh | 0.23452 | 0.23452 | 0.23452 | 0.0 | 8.26 Comm | 0.12938 | 0.12938 | 0.12938 | 0.0 | 4.56 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.02 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.06 Other | | 0.3136 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530344 -598.32298 -598.32298 755.83203 -367.23216 396.93642 2237.7918 -598.32298 0 1530400 -598.33937 -598.33937 59.036804 9.9867139 102.50952 64.614175 -598.33937 0 1530500 -598.33986 -598.33986 6.4404616 4.115234 7.7532485 7.4529024 -598.33986 0 1530600 -598.33987 -598.33987 -0.4353393 -0.11123421 -0.24437771 -0.95040597 -598.33987 0 1530700 -598.33987 -598.33987 0.019812144 -0.25445236 1.565548 -1.2516592 -598.33987 0 1530800 -598.33987 -598.33987 0.066165068 -0.0038668578 0.092973768 0.10938829 -598.33987 0 1530900 -598.33987 -598.33987 0.012178284 -0.06464464 -0.040115153 0.14129464 -598.33987 0 1531000 -598.33987 -598.33987 0.018908868 0.081631686 -0.021446366 -0.0034587177 -598.33987 0 1531100 -598.33987 -598.33987 -0.00087235547 -0.00027905757 -0.00081430561 -0.0015237032 -598.33987 0 1531161 -598.33987 -598.33987 -8.4445314e-06 -6.978128e-05 -4.9201812e-05 9.3649497e-05 -598.33987 0 Loop time of 1.95553 on 1 procs for 817 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.322979166 -598.339873229 -598.339873229 Force two-norm initial, final = 4.02208 2.74715e-07 Force max component initial, final = 3.79122 1.58648e-07 Final line search alpha, max atom move = 1 1.58648e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 76.70 Neigh | 0.19058 | 0.19058 | 0.19058 | 0.0 | 9.75 Comm | 0.082169 | 0.082169 | 0.082169 | 0.0 | 4.20 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.07 Other | | 0.1811 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531161 -598.02037 -598.02037 926.22202 -404.26642 428.4215 2754.511 -598.02037 0 1531200 -598.04325 -598.04325 -41.898778 -6.8910216 -12.572827 -106.23249 -598.04325 0 1531300 -598.04485 -598.04485 -3.1605564 -2.6143973 -5.8147113 -1.0525606 -598.04485 0 1531400 -598.0449 -598.0449 -2.3322953 -8.9017592 3.1198778 -1.2150046 -598.0449 0 1531500 -598.0449 -598.0449 2.4423915 3.5189596 3.977698 -0.16948298 -598.0449 0 1531600 -598.0449 -598.0449 0.30419064 -0.5926006 0.95663949 0.54853302 -598.0449 0 1531700 -598.0449 -598.0449 0.030645295 -0.2486108 0.083647177 0.2568995 -598.0449 0 1531800 -598.0449 -598.0449 0.026509782 0.049000863 -0.085818994 0.11634748 -598.0449 0 1531900 -598.0449 -598.0449 0.00058646814 -0.0059597471 -0.0060564976 0.013775649 -598.0449 0 1532000 -598.0449 -598.0449 2.1682635e-05 2.6580246e-06 0.00010768953 -4.5299647e-05 -598.0449 0 1532100 -598.0449 -598.0449 -5.3794268e-07 -4.7316256e-07 -9.3022528e-07 -2.1044022e-07 -598.0449 0 1532200 -598.0449 -598.0449 1.5398942e-08 2.9398475e-08 -1.2124264e-08 2.8922615e-08 -598.0449 0 1532244 -598.0449 -598.0449 1.3879014e-08 1.3585339e-09 1.7554195e-08 2.2724312e-08 -598.0449 0 Loop time of 2.25205 on 1 procs for 1083 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.020373073 -598.044903315 -598.044903315 Force two-norm initial, final = 4.92173 4.92466e-11 Force max component initial, final = 4.66798 3.85075e-11 Final line search alpha, max atom move = 1 3.85075e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6569 | 1.6569 | 1.6569 | 0.0 | 73.57 Neigh | 0.27935 | 0.27935 | 0.27935 | 0.0 | 12.40 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 4.56 Output | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.03 Modify | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.11 Other | | 0.21 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532244 -598.25118 -598.25118 -621.83123 -128.25849 56.090852 -1793.3261 -598.25118 0 1532300 -598.26281 -598.26281 -47.958774 -96.945873 4.4390088 -51.369457 -598.26281 0 1532400 -598.26328 -598.26328 2.0190403 1.7371068 0.81264236 3.5073716 -598.26328 0 1532500 -598.26328 -598.26328 3.4848185 0.90415823 4.9209563 4.629341 -598.26328 0 1532600 -598.26329 -598.26329 -0.2719189 -0.23350755 -0.17702675 -0.4052224 -598.26329 0 1532700 -598.26329 -598.26329 -0.011164701 -0.025969691 -0.024726679 0.017202268 -598.26329 0 1532800 -598.26329 -598.26329 -0.030760696 -0.014856272 0.047481946 -0.12490776 -598.26329 0 1532900 -598.26329 -598.26329 -0.0061823637 0.0048730281 0.0011625459 -0.024582665 -598.26329 0 1533000 -598.26329 -598.26329 0.00017248192 -0.0021929374 0.00070984321 0.00200054 -598.26329 0 1533005 -598.26329 -598.26329 -0.00039340499 -0.0027877795 -0.00093579243 0.002543357 -598.26329 0 Loop time of 2.10433 on 1 procs for 761 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.251184975 -598.263285179 -598.263285179 Force two-norm initial, final = 3.14529 6.63166e-06 Force max component initial, final = 3.04016 4.72477e-06 Final line search alpha, max atom move = 1 4.72477e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 72.77 Neigh | 0.24952 | 0.24952 | 0.24952 | 0.0 | 11.86 Comm | 0.092393 | 0.092393 | 0.092393 | 0.0 | 4.39 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.07 Other | | 0.2292 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533005 -597.95061 -597.95061 917.52384 -433.05888 479.1312 2706.4992 -597.95061 0 1533100 -597.97363 -597.97363 -51.300213 -76.521762 51.492649 -128.87153 -597.97363 0 1533200 -597.97413 -597.97413 2.3571058 -18.830229 19.096129 6.8054169 -597.97413 0 1533300 -597.97415 -597.97415 -0.059657385 2.4962455 -3.5690689 0.89385126 -597.97415 0 1533400 -597.97415 -597.97415 0.34502512 1.0421031 -1.1728605 1.1658328 -597.97415 0 1533500 -597.97415 -597.97415 -0.042306811 -0.051680691 -0.038269854 -0.036969889 -597.97415 0 1533600 -597.97415 -597.97415 -0.086563453 -0.093786194 -0.0031553675 -0.1627488 -597.97415 0 1533700 -597.97415 -597.97415 -0.082271523 -0.086039946 -0.10353967 -0.05723495 -597.97415 0 1533800 -597.97415 -597.97415 -0.021823898 -0.030272834 -0.02007362 -0.01512524 -597.97415 0 1533900 -597.97415 -597.97415 -7.3965092e-05 -9.2098473e-05 0.00018769699 -0.00031749379 -597.97415 0 1534000 -597.97415 -597.97415 -5.9089041e-08 1.8769074e-09 -3.2653829e-07 1.4739426e-07 -597.97415 0 1534041 -597.97415 -597.97415 1.3702699e-06 -9.8725516e-07 4.3673602e-06 7.3070464e-07 -597.97415 0 Loop time of 2.95963 on 1 procs for 1036 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.950608182 -597.97415409 -597.97415409 Force two-norm initial, final = 4.85966 7.77015e-09 Force max component initial, final = 4.587 7.40386e-09 Final line search alpha, max atom move = 1 7.40386e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1925 | 2.1925 | 2.1925 | 0.0 | 74.08 Neigh | 0.3589 | 0.3589 | 0.3589 | 0.0 | 12.13 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 4.84 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.01 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.06 Other | | 0.263 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 236 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534041 -597.67538 -597.67538 904.26385 -379.77703 424.87997 2667.6886 -597.67538 0 1534100 -597.69694 -597.69694 11.645779 9.7078105 32.830785 -7.6012569 -597.69694 0 1534200 -597.69738 -597.69738 -28.669054 -3.722151 -44.357902 -37.927108 -597.69738 0 1534300 -597.69746 -597.69746 -0.46016452 -3.0752555 3.7189607 -2.0241988 -597.69746 0 1534400 -597.69746 -597.69746 0.017303465 0.064598113 -0.11626755 0.10357983 -597.69746 0 1534500 -597.69746 -597.69746 0.063066963 0.079526813 0.16335376 -0.053679687 -597.69746 0 1534600 -597.69746 -597.69746 -0.0019600468 0.00081791884 -0.0022563059 -0.0044417534 -597.69746 0 1534603 -597.69746 -597.69746 -0.014585678 -0.011667757 -0.0022459466 -0.029843332 -597.69746 0 Loop time of 1.67226 on 1 procs for 562 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.675375874 -597.69746379 -597.69746379 Force two-norm initial, final = 4.76082 5.47086e-05 Force max component initial, final = 4.52282 5.05943e-05 Final line search alpha, max atom move = 1 5.05943e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 75.61 Neigh | 0.16598 | 0.16598 | 0.16598 | 0.0 | 9.93 Comm | 0.079073 | 0.079073 | 0.079073 | 0.0 | 4.73 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.07 Other | | 0.1614 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534603 -597.43474 -597.43474 788.97597 -341.22644 360.08728 2348.0671 -597.43474 0 1534700 -597.45198 -597.45198 -9.1922869 -4.1887918 -54.288223 30.900154 -597.45198 0 1534800 -597.45216 -597.45216 -0.41548694 -0.92013972 -2.1761513 1.8498302 -597.45216 0 1534900 -597.45216 -597.45216 0.21323874 -0.057412175 -0.60294756 1.300076 -597.45216 0 1535000 -597.45217 -597.45217 0.26325424 -0.86856667 -0.62810479 2.2864342 -597.45217 0 1535100 -597.45217 -597.45217 -0.0044083501 -0.10908524 -0.19589944 0.29175962 -597.45217 0 1535157 -597.45217 -597.45217 0.0080599464 0.029092588 0.083502279 -0.088415028 -597.45217 0 Loop time of 2.12766 on 1 procs for 554 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.434741996 -597.452165589 -597.452165589 Force two-norm initial, final = 4.191 0.000223584 Force max component initial, final = 3.98234 0.000149948 Final line search alpha, max atom move = 1 0.000149948 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5062 | 1.5062 | 1.5062 | 0.0 | 70.79 Neigh | 0.31312 | 0.31312 | 0.31312 | 0.0 | 14.72 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 6.12 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.016866 | 0.016866 | 0.016866 | 0.0 | 0.79 Other | | 0.1609 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535157 -597.23625 -597.23625 663.80595 -262.0436 290.79278 1962.6687 -597.23625 0 1535200 -597.24756 -597.24756 57.493924 162.77953 31.714965 -22.01272 -597.24756 0 1535300 -597.24839 -597.24839 -23.827781 -11.591812 -8.7871279 -51.104405 -597.24839 0 1535400 -597.24844 -597.24844 0.47534957 6.3237094 -3.793211 -1.1044497 -597.24844 0 1535500 -597.24844 -597.24844 0.74137361 0.87687428 0.4137858 0.93346074 -597.24844 0 1535600 -597.24844 -597.24844 -0.017448632 0.019994537 0.017307508 -0.08964794 -597.24844 0 1535700 -597.24844 -597.24844 0.00574794 0.0014336198 0.0039687775 0.011841423 -597.24844 0 1535749 -597.24844 -597.24844 -0.011480087 -0.011193437 -0.013366296 -0.0098805287 -597.24844 0 Loop time of 1.22653 on 1 procs for 592 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.236253156 -597.248439675 -597.248439675 Force two-norm initial, final = 3.49451 3.65749e-05 Force max component initial, final = 3.32977 2.26822e-05 Final line search alpha, max atom move = 1 2.26822e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84491 | 0.84491 | 0.84491 | 0.0 | 68.89 Neigh | 0.20149 | 0.20149 | 0.20149 | 0.0 | 16.43 Comm | 0.059713 | 0.059713 | 0.059713 | 0.0 | 4.87 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.09 Other | | 0.1191 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535749 -597.08359 -597.08359 504.60982 -215.28387 215.70714 1513.4062 -597.08359 0 1535800 -597.09057 -597.09057 -26.05455 -9.6893062 -62.556216 -5.9181266 -597.09057 0 1535900 -597.09089 -597.09089 -17.652919 -12.853897 -7.6870125 -32.417847 -597.09089 0 1536000 -597.0909 -597.0909 5.0076626 6.2187626 6.7695096 2.0347155 -597.0909 0 1536100 -597.0909 -597.0909 0.17243643 0.23249977 0.16143563 0.12337387 -597.0909 0 1536200 -597.0909 -597.0909 0.075653345 0.21608671 0.064130329 -0.053257009 -597.0909 0 1536300 -597.0909 -597.0909 -0.025224984 0.021729102 0.036236865 -0.13364092 -597.0909 0 1536400 -597.0909 -597.0909 0.00033581194 0.0085721968 -0.0027093028 -0.0048554582 -597.0909 0 1536500 -597.0909 -597.0909 -0.004175606 -0.0073658965 0.00026680208 -0.0054277236 -597.0909 0 1536520 -597.0909 -597.0909 -0.0029554541 -0.0052383002 -0.0023709478 -0.0012571142 -597.0909 0 Loop time of 1.82273 on 1 procs for 771 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.083586869 -597.090904707 -597.090904707 Force two-norm initial, final = 2.69539 1.00293e-05 Force max component initial, final = 2.56828 8.89174e-06 Final line search alpha, max atom move = 1 8.89174e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 70.08 Neigh | 0.34026 | 0.34026 | 0.34026 | 0.0 | 18.67 Comm | 0.066779 | 0.066779 | 0.066779 | 0.0 | 3.66 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.07 Other | | 0.1367 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536520 -596.97816 -596.97816 347.80606 -160.15935 149.89667 1053.6809 -596.97816 0 1536600 -596.98164 -596.98164 46.776656 24.189346 31.489919 84.650703 -596.98164 0 1536700 -596.9817 -596.9817 -2.9017192 -5.4200024 1.5933397 -4.878495 -596.9817 0 1536800 -596.9817 -596.9817 0.84922732 1.9214121 0.59073914 0.035530692 -596.9817 0 1536900 -596.9817 -596.9817 -0.34656003 -1.1576949 -0.30067683 0.41869163 -596.9817 0 1537000 -596.9817 -596.9817 -0.16014055 0.24465294 -0.14726797 -0.5778066 -596.9817 0 1537100 -596.9817 -596.9817 0.26540057 0.22630315 0.23895278 0.3309458 -596.9817 0 1537200 -596.9817 -596.9817 -0.065153584 -0.35811855 -0.13045004 0.29310784 -596.9817 0 1537300 -596.9817 -596.9817 -0.017882791 0.023768637 -0.052266435 -0.025150574 -596.9817 0 1537400 -596.9817 -596.9817 0.0024018151 0.047942011 0.046313551 -0.087050117 -596.9817 0 1537500 -596.9817 -596.9817 -0.041171926 -0.065869761 0.014201655 -0.071847672 -596.9817 0 1537600 -596.9817 -596.9817 0.015990169 0.090331796 -0.046314953 0.003953665 -596.9817 0 1537700 -596.9817 -596.9817 0.0004746287 0.00064061336 0.00073104576 5.2226975e-05 -596.9817 0 1537800 -596.9817 -596.9817 1.6747669e-05 0.0001374695 -9.6870097e-05 9.6436006e-06 -596.9817 0 1537845 -596.9817 -596.9817 -1.5828582e-06 -3.1067253e-05 1.6926624e-05 9.3920546e-06 -596.9817 0 Loop time of 3.05088 on 1 procs for 1325 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.978155891 -596.98170499 -596.98170499 Force two-norm initial, final = 1.87806 6.60968e-08 Force max component initial, final = 1.78851 5.27426e-08 Final line search alpha, max atom move = 1 5.27426e-08 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3811 | 2.3811 | 2.3811 | 0.0 | 78.05 Neigh | 0.15264 | 0.15264 | 0.15264 | 0.0 | 5.00 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 4.56 Output | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Modify | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.08 Other | | 0.3748 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537845 -596.92056 -596.92056 193.16135 -66.513215 77.299233 568.69803 -596.92056 0 1537900 -596.92161 -596.92161 18.091152 2.1354102 48.72045 3.4175954 -596.92161 0 1538000 -596.92164 -596.92164 -4.8176403 -7.0948836 -1.6584549 -5.6995826 -596.92164 0 1538100 -596.92164 -596.92164 1.3713231 1.268664 2.76191 0.083395318 -596.92164 0 1538200 -596.92164 -596.92164 0.20588095 0.14437847 0.20268208 0.2705823 -596.92164 0 1538300 -596.92164 -596.92164 0.00089065358 0.0013810828 0.0016318116 -0.00034093369 -596.92164 0 1538342 -596.92164 -596.92164 -0.0065744443 -0.0109206 -0.016991225 0.0081884914 -596.92164 0 Loop time of 1.16138 on 1 procs for 497 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.920562736 -596.921640473 -596.921640473 Force two-norm initial, final = 1.00941 3.72269e-05 Force max component initial, final = 0.965449 2.88474e-05 Final line search alpha, max atom move = 1 2.88474e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83696 | 0.83696 | 0.83696 | 0.0 | 72.07 Neigh | 0.17399 | 0.17399 | 0.17399 | 0.0 | 14.98 Comm | 0.056887 | 0.056887 | 0.056887 | 0.0 | 4.90 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.08 Other | | 0.09232 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538342 -596.91063 -596.91063 32.499604 -23.104349 14.227624 106.37554 -596.91063 0 1538400 -596.91066 -596.91066 -1.1627403 -0.85506002 -2.0096377 -0.62352336 -596.91066 0 1538500 -596.91066 -596.91066 0.29034632 0.51140485 -0.032810839 0.39244495 -596.91066 0 1538600 -596.91066 -596.91066 0.20499142 -0.02627981 0.019024483 0.62222958 -596.91066 0 1538700 -596.91066 -596.91066 0.031754539 0.01734136 0.044216525 0.033705733 -596.91066 0 1538800 -596.91066 -596.91066 0.0017155611 0.0015908075 8.2273207e-05 0.0034736025 -596.91066 0 1538803 -596.91066 -596.91066 0.012828553 0.010699542 0.0080022983 0.019783818 -596.91066 0 Loop time of 1.18329 on 1 procs for 461 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.910626614 -596.910664838 -596.910664838 Force two-norm initial, final = 0.191625 4.13667e-05 Force max component initial, final = 0.180604 3.35888e-05 Final line search alpha, max atom move = 1 3.35888e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9539 | 0.9539 | 0.9539 | 0.0 | 80.61 Neigh | 0.047419 | 0.047419 | 0.047419 | 0.0 | 4.01 Comm | 0.082157 | 0.082157 | 0.082157 | 0.0 | 6.94 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.09865 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538803 -596.94841 -596.94841 -121.65006 46.750707 -50.518872 -361.18201 -596.94841 0 1538900 -596.94883 -596.94883 -12.604808 -20.221551 -23.484637 5.8917644 -596.94883 0 1539000 -596.94883 -596.94883 -0.44963291 -0.32359359 0.22248434 -1.2477895 -596.94883 0 1539100 -596.94883 -596.94883 0.092058588 0.1060782 0.039148029 0.13094953 -596.94883 0 1539200 -596.94883 -596.94883 0.084006476 0.083897522 0.087233201 0.080888705 -596.94883 0 1539300 -596.94883 -596.94883 -0.00053573528 0.00093928071 0.0023247568 -0.0048712434 -596.94883 0 1539400 -596.94883 -596.94883 1.0203408e-05 6.6631105e-05 -1.1541584e-05 -2.4479298e-05 -596.94883 0 1539500 -596.94883 -596.94883 5.9764736e-06 1.0424278e-05 2.4619945e-06 5.0431484e-06 -596.94883 0 1539600 -596.94883 -596.94883 -5.6269558e-09 -8.1154695e-09 -5.6480771e-09 -3.1173206e-09 -596.94883 0 1539617 -596.94883 -596.94883 2.2427431e-07 3.6320218e-07 5.0660987e-09 3.0455465e-07 -596.94883 0 Loop time of 1.96263 on 1 procs for 814 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.948414262 -596.948834172 -596.948834172 Force two-norm initial, final = 0.640672 8.06052e-10 Force max component initial, final = 0.613222 6.16614e-10 Final line search alpha, max atom move = 1 6.16614e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4174 | 1.4174 | 1.4174 | 0.0 | 72.22 Neigh | 0.25433 | 0.25433 | 0.25433 | 0.0 | 12.96 Comm | 0.073912 | 0.073912 | 0.073912 | 0.0 | 3.77 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.02 Modify | 0.0053835 | 0.0053835 | 0.0053835 | 0.0 | 0.27 Other | | 0.2112 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539617 -597.03381 -597.03381 -253.8874 131.72045 -107.96172 -785.42092 -597.03381 0 1539700 -597.03592 -597.03592 -17.339503 -7.1695997 2.2942199 -47.143128 -597.03592 0 1539800 -597.03594 -597.03594 -0.52080823 -2.6809503 -0.2599854 1.378511 -597.03594 0 1539900 -597.03594 -597.03594 -0.87833553 -0.12934543 -1.6242549 -0.8814063 -597.03594 0 1540000 -597.03594 -597.03594 -0.14953137 -0.15956748 0.042308541 -0.33133516 -597.03594 0 1540100 -597.03594 -597.03594 0.12276567 0.16010093 -0.041148434 0.2493445 -597.03594 0 1540200 -597.03594 -597.03594 0.015149631 0.017723518 0.00096572927 0.026759645 -597.03594 0 1540290 -597.03594 -597.03594 0.08215796 0.13755596 0.15049042 -0.041572505 -597.03594 0 Loop time of 1.53422 on 1 procs for 673 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.033809889 -597.035942722 -597.035942722 Force two-norm initial, final = 1.40275 0.000358165 Force max component initial, final = 1.33343 0.000255464 Final line search alpha, max atom move = 1 0.000255464 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 71.04 Neigh | 0.21147 | 0.21147 | 0.21147 | 0.0 | 13.78 Comm | 0.078502 | 0.078502 | 0.078502 | 0.0 | 5.12 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.153 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 Neighbor list builds = 107 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540290 -597.16647 -597.16647 -402.5387 168.8664 -167.62451 -1208.858 -597.16647 0 1540300 -597.17059 -597.17059 130.49123 10.553753 403.14098 -22.221049 -597.17059 0 1540400 -597.17157 -597.17157 8.8106496 20.297909 1.4688164 4.665224 -597.17157 0 1540500 -597.1716 -597.1716 3.6837285 7.8614876 -8.8701018 12.0598 -597.1716 0 1540600 -597.1716 -597.1716 0.22220068 0.57550081 -0.15933964 0.25044088 -597.1716 0 1540700 -597.1716 -597.1716 0.19368965 0.12605854 0.25981756 0.19519285 -597.1716 0 1540800 -597.1716 -597.1716 -0.0035150509 -0.003414835 -0.0042570778 -0.0028732399 -597.1716 0 1540900 -597.1716 -597.1716 0.0020882657 0.0026358278 0.0024974193 0.0011315499 -597.1716 0 1540935 -597.1716 -597.1716 -0.00025134302 -0.00027490176 0.00013407027 -0.00061319755 -597.1716 0 Loop time of 1.70891 on 1 procs for 645 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.166465677 -597.171603307 -597.171603307 Force two-norm initial, final = 2.15074 1.21751e-06 Force max component initial, final = 2.05207 1.04093e-06 Final line search alpha, max atom move = 1 1.04093e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3105 | 1.3105 | 1.3105 | 0.0 | 76.69 Neigh | 0.12801 | 0.12801 | 0.12801 | 0.0 | 7.49 Comm | 0.084007 | 0.084007 | 0.084007 | 0.0 | 4.92 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.07 Other | | 0.1849 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540935 -597.34558 -597.34558 -531.05604 216.96163 -220.6232 -1589.5065 -597.34558 0 1541000 -597.35446 -597.35446 41.563669 78.521301 -21.137205 67.306911 -597.35446 0 1541100 -597.35472 -597.35472 0.88709393 1.4707959 1.2079753 -0.017489451 -597.35472 0 1541200 -597.35473 -597.35473 -1.5194292 3.4626735 -6.9914105 -1.0295505 -597.35473 0 1541300 -597.35473 -597.35473 -1.1670663 -3.3719318 2.1830058 -2.3122728 -597.35473 0 1541400 -597.35473 -597.35473 -0.0059137664 0.04689689 0.026167828 -0.090806018 -597.35473 0 1541500 -597.35473 -597.35473 0.074245419 0.13813884 0.10927373 -0.024676314 -597.35473 0 1541600 -597.35473 -597.35473 0.040403703 -0.032503003 -0.0059443139 0.15965843 -597.35473 0 1541700 -597.35473 -597.35473 0.014458262 0.011446211 7.872508e-05 0.031849851 -597.35473 0 1541800 -597.35473 -597.35473 0.0027441142 0.003347732 0.001066131 0.0038184797 -597.35473 0 1541900 -597.35473 -597.35473 1.5782446e-05 3.3688426e-05 1.9817731e-05 -6.1588182e-06 -597.35473 0 1542000 -597.35473 -597.35473 1.4375564e-07 1.0266896e-06 -4.2910156e-07 -1.6632106e-07 -597.35473 0 1542023 -597.35473 -597.35473 -1.3124634e-07 -9.1160671e-08 -1.1847534e-07 -1.8410301e-07 -597.35473 0 Loop time of 3.5875 on 1 procs for 1088 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.345581929 -597.354727617 -597.354727617 Force two-norm initial, final = 2.82797 5.52841e-10 Force max component initial, final = 2.69772 3.12466e-10 Final line search alpha, max atom move = 1 3.12466e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7189 | 2.7189 | 2.7189 | 0.0 | 75.79 Neigh | 0.25643 | 0.25643 | 0.25643 | 0.0 | 7.15 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 4.68 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.01 Modify | 0.0023775 | 0.0023775 | 0.0023775 | 0.0 | 0.07 Other | | 0.4413 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 135 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542023 -597.56832 -597.56832 -647.69505 270.11348 -276.72718 -1936.4714 -597.56832 0 1542100 -597.58186 -597.58186 -16.145835 -0.54054893 -9.7544842 -38.142471 -597.58186 0 1542200 -597.58211 -597.58211 -8.0189643 -3.7656987 -19.77122 -0.51997451 -597.58211 0 1542300 -597.58212 -597.58212 -1.1987764 -3.996453 1.876871 -1.4767473 -597.58212 0 1542400 -597.58212 -597.58212 -0.43378301 -0.56702881 -0.30082631 -0.43349391 -597.58212 0 1542500 -597.58212 -597.58212 0.031766436 -0.0086231174 -0.0013642899 0.10528672 -597.58212 0 1542588 -597.58212 -597.58212 0.016097863 -0.00057910967 0.03116602 0.017706677 -597.58212 0 Loop time of 1.71654 on 1 procs for 565 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.568320989 -597.582118247 -597.582118247 Force two-norm initial, final = 3.44816 6.13074e-05 Force max component initial, final = 3.28578 5.28682e-05 Final line search alpha, max atom move = 1 5.28682e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 66.74 Neigh | 0.24751 | 0.24751 | 0.24751 | 0.0 | 14.42 Comm | 0.096791 | 0.096791 | 0.096791 | 0.0 | 5.64 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.07 Other | | 0.225 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 182 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542588 -597.82814 -597.82814 -739.59136 323.40411 -338.00264 -2204.1755 -597.82814 0 1542600 -597.84286 -597.84286 103.68891 169.14762 -22.981678 164.90079 -597.84286 0 1542700 -597.84626 -597.84626 96.423687 196.98611 109.2371 -16.952148 -597.84626 0 1542800 -597.84637 -597.84637 8.4845443 3.5761085 39.05054 -17.173016 -597.84637 0 1542900 -597.84638 -597.84638 0.35734942 0.73460427 1.5604065 -1.2229625 -597.84638 0 1543000 -597.84638 -597.84638 0.019251569 0.51298496 0.35341176 -0.80864201 -597.84638 0 1543100 -597.84638 -597.84638 0.085423882 0.16783736 0.11523358 -0.0267993 -597.84638 0 1543200 -597.84638 -597.84638 0.1717612 0.032285985 0.11948611 0.36351151 -597.84638 0 1543300 -597.84638 -597.84638 -0.00095761702 -0.030011786 -0.016039223 0.043178157 -597.84638 0 1543347 -597.84638 -597.84638 -0.00039550737 -0.019747405 0.0074637605 0.011097122 -597.84638 0 Loop time of 2.25684 on 1 procs for 759 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.828139181 -597.846380216 -597.846380216 Force two-norm initial, final = 3.93443 9.02332e-05 Force max component initial, final = 3.7389 3.34828e-05 Final line search alpha, max atom move = 1 3.34828e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6247 | 1.6247 | 1.6247 | 0.0 | 71.99 Neigh | 0.33665 | 0.33665 | 0.33665 | 0.0 | 14.92 Comm | 0.094683 | 0.094683 | 0.094683 | 0.0 | 4.20 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.08 Other | | 0.1987 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52145 ave 52145 max 52145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52145 Ave neighs/atom = 449.526 Neighbor list builds = 197 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543347 -598.11227 -598.11227 -813.29128 341.71031 -395.19065 -2386.3935 -598.11227 0 1543400 -598.13281 -598.13281 22.041148 30.106272 27.526511 8.4906612 -598.13281 0 1543500 -598.13355 -598.13355 -9.2514518 -38.941816 15.433743 -4.2462817 -598.13355 0 1543600 -598.13355 -598.13355 2.6586367 -0.13003804 8.5138557 -0.40790751 -598.13355 0 1543700 -598.13356 -598.13356 2.8546904 2.7746105 0.068348629 5.721112 -598.13356 0 1543800 -598.13356 -598.13356 -0.71047968 -0.24076041 -0.9749482 -0.91573043 -598.13356 0 1543900 -598.13356 -598.13356 0.009092631 0.019062735 0.0042421171 0.003973041 -598.13356 0 1544000 -598.13356 -598.13356 0.0058835984 0.011261887 -0.0054575442 0.011846453 -598.13356 0 1544100 -598.13356 -598.13356 -0.0011985763 -0.0021768026 -0.00060384576 -0.00081508063 -598.13356 0 1544118 -598.13356 -598.13356 -6.0030948e-05 0.0012766128 0.00021214438 -0.00166885 -598.13356 0 Loop time of 2.02089 on 1 procs for 771 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.112271148 -598.133557574 -598.133557574 Force two-norm initial, final = 4.26231 3.91851e-06 Force max component initial, final = 4.04663 2.83003e-06 Final line search alpha, max atom move = 1 2.83003e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 71.32 Neigh | 0.28203 | 0.28203 | 0.28203 | 0.0 | 13.96 Comm | 0.082992 | 0.082992 | 0.082992 | 0.0 | 4.11 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.06 Other | | 0.2129 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544118 -598.39701 -598.39701 -776.61733 383.89717 -423.61824 -2290.1309 -598.39701 0 1544200 -598.417 -598.417 -17.782396 -16.872335 -20.895033 -15.579821 -598.417 0 1544300 -598.41739 -598.41739 -2.0301789 -2.5951239 -0.87931997 -2.6160929 -598.41739 0 1544400 -598.4174 -598.4174 0.66511833 1.037443 0.75101971 0.20689226 -598.4174 0 1544500 -598.4174 -598.4174 0.56001368 1.3315146 0.32774174 0.020784716 -598.4174 0 1544600 -598.4174 -598.4174 0.32254024 0.53791973 0.82863314 -0.39893217 -598.4174 0 1544700 -598.4174 -598.4174 -0.0038608137 -0.080430205 0.066250571 0.0025971936 -598.4174 0 1544800 -598.4174 -598.4174 -0.087804458 -0.093391064 -0.16526781 -0.0047544976 -598.4174 0 1544900 -598.4174 -598.4174 0.014989069 0.037642442 -0.043268831 0.050593596 -598.4174 0 1545000 -598.4174 -598.4174 0.0010868932 0.0010147833 0.0014144553 0.00083144106 -598.4174 0 1545099 -598.4174 -598.4174 0.00045519661 0.00062583412 0.00040874264 0.00033101306 -598.4174 0 Loop time of 2.44667 on 1 procs for 981 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.397008242 -598.417397823 -598.417397823 Force two-norm initial, final = 4.12138 1.5469e-06 Force max component initial, final = 3.88199 1.06032e-06 Final line search alpha, max atom move = 1 1.06032e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7404 | 1.7404 | 1.7404 | 0.0 | 71.14 Neigh | 0.2905 | 0.2905 | 0.2905 | 0.0 | 11.87 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 6.30 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.02 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.08 Other | | 0.2594 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 190 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545099 -598.64304 -598.64304 -671.00422 386.85978 -434.05927 -1965.8132 -598.64304 0 1545100 -598.64373 -598.64373 317.47195 608.98464 294.5963 48.834911 -598.64373 0 1545200 -598.65779 -598.65779 17.3463 22.127513 19.504272 10.407115 -598.65779 0 1545300 -598.65787 -598.65787 -0.38948595 -0.72131847 0.16213656 -0.60927594 -598.65787 0 1545400 -598.65787 -598.65787 -0.50548015 -0.82811522 -0.7702987 0.081973484 -598.65787 0 1545500 -598.65787 -598.65787 0.096542008 1.4223072 1.0512587 -2.1839399 -598.65787 0 1545600 -598.65787 -598.65787 0.08706796 -0.23754164 0.1863459 0.31239962 -598.65787 0 1545700 -598.65787 -598.65787 -0.20999297 -0.33631427 -0.045510912 -0.24815371 -598.65787 0 1545800 -598.65787 -598.65787 0.021341622 0.033121972 -0.0037732502 0.034676145 -598.65787 0 1545863 -598.65787 -598.65787 0.0064103777 -0.011390494 0.041690595 -0.011068968 -598.65787 0 Loop time of 1.93838 on 1 procs for 764 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.643043977 -598.657870424 -598.657870424 Force two-norm initial, final = 3.5752 7.57847e-05 Force max component initial, final = 3.33111 7.06331e-05 Final line search alpha, max atom move = 1 7.06331e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 75.11 Neigh | 0.1756 | 0.1756 | 0.1756 | 0.0 | 9.06 Comm | 0.097958 | 0.097958 | 0.097958 | 0.0 | 5.05 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.07 Other | | 0.2074 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545863 -598.79813 -598.79813 -401.4385 392.97821 -398.4197 -1198.874 -598.79813 0 1545900 -598.80339 -598.80339 18.294911 65.769983 31.852859 -42.738109 -598.80339 0 1546000 -598.80375 -598.80375 -1.9253991 -0.49684116 -3.4508643 -1.8284918 -598.80375 0 1546100 -598.80375 -598.80375 3.1225147 6.1856501 0.11296021 3.0689338 -598.80375 0 1546200 -598.80375 -598.80375 -0.94916055 -1.6812506 -0.88489798 -0.28133305 -598.80375 0 1546300 -598.80375 -598.80375 0.02131485 0.062574875 0.027798472 -0.026428797 -598.80375 0 1546372 -598.80375 -598.80375 -0.049325019 0.0013280573 -0.018978483 -0.13032463 -598.80375 0 Loop time of 1.39541 on 1 procs for 509 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.798132247 -598.803754405 -598.803754405 Force two-norm initial, final = 2.3025 0.000239096 Force max component initial, final = 2.03094 0.000220786 Final line search alpha, max atom move = 1 0.000220786 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87492 | 0.87492 | 0.87492 | 0.0 | 62.70 Neigh | 0.33519 | 0.33519 | 0.33519 | 0.0 | 24.02 Comm | 0.048982 | 0.048982 | 0.048982 | 0.0 | 3.51 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.07 Other | | 0.1352 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546372 -598.80872 -598.80872 -13.196381 354.41647 -326.79754 -67.208068 -598.80872 0 1546400 -598.80879 -598.80879 -2.8149111 -0.042266897 -6.4089268 -1.9935396 -598.80879 0 1546500 -598.80879 -598.80879 -2.1845706 -3.0460205 -2.8076717 -0.70001953 -598.80879 0 1546600 -598.80879 -598.80879 0.58408991 0.66148557 0.23284108 0.85794309 -598.80879 0 1546700 -598.80879 -598.80879 -0.018880993 -0.047528951 0.42624466 -0.43535868 -598.80879 0 1546800 -598.80879 -598.80879 0.0034698297 0.029816933 -0.04417223 0.024764786 -598.80879 0 1546900 -598.80879 -598.80879 2.3199478e-05 0.00019383286 -0.00012690478 2.6703537e-06 -598.80879 0 1547000 -598.80879 -598.80879 1.0667005e-07 7.3936679e-07 -4.831951e-07 6.3838473e-08 -598.80879 0 1547100 -598.80879 -598.80879 4.4214733e-08 4.2382047e-08 7.8495012e-08 1.1767139e-08 -598.80879 0 1547108 -598.80879 -598.80879 9.0695223e-09 -4.3432474e-08 5.9579312e-08 1.1061729e-08 -598.80879 0 Loop time of 1.3957 on 1 procs for 736 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.808719096 -598.808791222 -598.808791222 Force two-norm initial, final = 0.824949 1.26806e-10 Force max component initial, final = 0.600298 1.00922e-10 Final line search alpha, max atom move = 1 1.00922e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 82.14 Neigh | 0.051051 | 0.051051 | 0.051051 | 0.0 | 3.66 Comm | 0.04782 | 0.04782 | 0.04782 | 0.0 | 3.43 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.08 Other | | 0.1489 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547108 -598.65133 -598.65133 464.25972 290.98965 -205.48316 1307.2727 -598.65133 0 1547200 -598.65718 -598.65718 -42.983442 -20.249761 -62.418125 -46.28244 -598.65718 0 1547300 -598.65726 -598.65726 -3.4868418 -4.4678788 -5.3716312 -0.62101552 -598.65726 0 1547400 -598.65726 -598.65726 0.51917214 0.69405117 2.0051813 -1.1417161 -598.65726 0 1547500 -598.65726 -598.65726 -0.60636874 -1.4866518 -0.13392704 -0.19852735 -598.65726 0 1547600 -598.65726 -598.65726 -0.22422318 -0.007193771 -0.34232145 -0.32315433 -598.65726 0 1547700 -598.65726 -598.65726 -0.19896713 -0.18091469 -0.14999162 -0.26599509 -598.65726 0 1547800 -598.65726 -598.65726 -0.32527767 -0.50420484 -0.35587458 -0.11575361 -598.65726 0 1547897 -598.65726 -598.65726 -0.0179141 -0.016582454 -0.034362919 -0.002796926 -598.65726 0 Loop time of 2.26953 on 1 procs for 789 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.651329199 -598.657261032 -598.657261032 Force two-norm initial, final = 2.36531 8.04689e-05 Force max component initial, final = 2.2142 5.82153e-05 Final line search alpha, max atom move = 1 5.82153e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 78.20 Neigh | 0.1445 | 0.1445 | 0.1445 | 0.0 | 6.37 Comm | 0.092271 | 0.092271 | 0.092271 | 0.0 | 4.07 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.06 Other | | 0.2563 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547897 -598.35275 -598.35275 889.90936 179.52327 -65.654577 2555.8594 -598.35275 0 1547900 -598.35485 -598.35485 911.33179 481.06907 443.9099 1809.0164 -598.35485 0 1548000 -598.37423 -598.37423 -18.231606 -89.909162 -5.4972628 40.711606 -598.37423 0 1548100 -598.37442 -598.37442 -4.6492005 -11.22677 -1.0856254 -1.6352066 -598.37442 0 1548200 -598.37443 -598.37443 0.50186317 0.54426656 -0.025344053 0.98666702 -598.37443 0 1548300 -598.37443 -598.37443 -0.26257463 -0.22362831 0.019136791 -0.58323237 -598.37443 0 1548400 -598.37443 -598.37443 0.022272856 0.018752761 0.02979183 0.018273976 -598.37443 0 1548500 -598.37443 -598.37443 0.0098899585 0.010527756 0.01623636 0.0029057591 -598.37443 0 1548600 -598.37443 -598.37443 -0.0001145249 -0.0001470341 0.00029953666 -0.00049607726 -598.37443 0 1548684 -598.37443 -598.37443 -5.3415056e-07 -4.7355269e-07 -4.0205349e-07 -7.2684551e-07 -598.37443 0 Loop time of 1.51214 on 1 procs for 787 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.352754968 -598.374428187 -598.374428187 Force two-norm initial, final = 4.48475 1.69634e-09 Force max component initial, final = 4.32975 1.23122e-09 Final line search alpha, max atom move = 1 1.23122e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 73.33 Neigh | 0.20455 | 0.20455 | 0.20455 | 0.0 | 13.53 Comm | 0.065919 | 0.065919 | 0.065919 | 0.0 | 4.36 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.03 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.08 Other | | 0.1312 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548684 -597.97444 -597.97444 1173.3039 34.220007 40.645105 3445.0465 -597.97444 0 1548700 -598.00667 -598.00667 -372.32706 -709.76902 -279.03432 -128.17786 -598.00667 0 1548800 -598.0116 -598.0116 -96.512706 -163.84424 -160.97104 35.277164 -598.0116 0 1548900 -598.01177 -598.01177 -12.337839 -19.497198 -8.7626693 -8.7536487 -598.01177 0 1549000 -598.01178 -598.01178 0.65967993 -0.44791791 1.3063899 1.1205678 -598.01178 0 1549100 -598.01178 -598.01178 -0.42412283 -0.38583837 -1.2519977 0.36546764 -598.01178 0 1549200 -598.01178 -598.01178 -0.26049321 -0.18373037 -0.50946922 -0.088280043 -598.01178 0 1549300 -598.01178 -598.01178 -0.19482852 -0.43666186 -0.0097599801 -0.13806373 -598.01178 0 1549400 -598.01178 -598.01178 0.60963645 0.91449975 0.38720435 0.52720524 -598.01178 0 1549500 -598.01178 -598.01178 0.00036157415 0.00023713511 -0.000964346 0.0018119333 -598.01178 0 1549600 -598.01178 -598.01178 -2.2864789e-06 2.0641142e-05 -2.3670563e-06 -2.5133522e-05 -598.01178 0 1549700 -598.01178 -598.01178 -4.0565732e-08 -1.2771412e-06 -1.9857433e-06 3.1411873e-06 -598.01178 0 1549727 -598.01178 -598.01178 9.9862404e-08 -1.7195385e-08 2.117587e-09 3.1466501e-07 -598.01178 0 Loop time of 3.29564 on 1 procs for 1043 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.974444609 -598.011777556 -598.011777556 Force two-norm initial, final = 6.02644 5.68231e-10 Force max component initial, final = 5.83799 5.33191e-10 Final line search alpha, max atom move = 1 5.33191e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4746 | 2.4746 | 2.4746 | 0.0 | 75.09 Neigh | 0.37139 | 0.37139 | 0.37139 | 0.0 | 11.27 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 3.70 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.02 Modify | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 0.06 Other | | 0.3251 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549727 -597.57579 -597.57579 1281.7382 -83.14099 101.03727 3827.3184 -597.57579 0 1549800 -597.61987 -597.61987 37.955547 36.486125 0.30829001 77.072225 -597.61987 0 1549900 -597.62055 -597.62055 2.0430212 -4.827474 -4.5034303 15.459968 -597.62055 0 1550000 -597.62059 -597.62059 -0.80882171 -1.6527819 1.4336109 -2.207294 -597.62059 0 1550100 -597.6206 -597.6206 -5.3059411 -11.213523 -4.1961799 -0.50812058 -597.6206 0 1550200 -597.6206 -597.6206 -0.61970247 -0.21264536 -0.31869053 -1.3277715 -597.6206 0 1550277 -597.6206 -597.6206 -0.049781626 -0.050082629 -0.14851362 0.04925137 -597.6206 0 Loop time of 1.09911 on 1 procs for 550 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.575789833 -597.620597865 -597.620597865 Force two-norm initial, final = 6.69791 0.000310342 Force max component initial, final = 6.48868 0.000251893 Final line search alpha, max atom move = 1 0.000251893 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71773 | 0.71773 | 0.71773 | 0.0 | 65.30 Neigh | 0.23816 | 0.23816 | 0.23816 | 0.0 | 21.67 Comm | 0.053491 | 0.053491 | 0.053491 | 0.0 | 4.87 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.08862 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 228 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550277 -597.19347 -597.19347 1275.037 -153.42613 129.59183 3848.9454 -597.19347 0 1550300 -597.23287 -597.23287 46.669685 61.924512 64.233411 13.851131 -597.23287 0 1550400 -597.23766 -597.23766 -5.2877843 -13.012035 3.2319019 -6.0832203 -597.23766 0 1550500 -597.2378 -597.2378 -33.747897 -10.240415 -58.979147 -32.024128 -597.2378 0 1550600 -597.23781 -597.23781 -4.644257 -8.7937202 -1.9876489 -3.1514019 -597.23781 0 1550700 -597.23781 -597.23781 0.014512306 -0.13791511 -0.0029969758 0.184449 -597.23781 0 1550800 -597.23781 -597.23781 -0.087373198 -0.22159987 -0.15401926 0.11349953 -597.23781 0 1550900 -597.23781 -597.23781 -0.12183969 -0.11068456 -0.054858053 -0.19997645 -597.23781 0 1551000 -597.23781 -597.23781 -0.0027652077 -0.0082414974 0.038753913 -0.038808039 -597.23781 0 1551005 -597.23781 -597.23781 0.0039566922 0.0084971068 -0.0058837488 0.0092567187 -597.23781 0 Loop time of 1.97369 on 1 procs for 728 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.193472239 -597.237812813 -597.237812813 Force two-norm initial, final = 6.73801 4.03872e-05 Force max component initial, final = 6.52855 1.57004e-05 Final line search alpha, max atom move = 1 1.57004e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 70.24 Neigh | 0.33551 | 0.33551 | 0.33551 | 0.0 | 17.00 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 5.17 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.06 Other | | 0.1481 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 238 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551005 -596.84715 -596.84715 1182.8899 -200.19722 140.23687 3608.6299 -596.84715 0 1551100 -596.88501 -596.88501 -4.0484698 -6.626864 3.9355538 -9.4540991 -596.88501 0 1551200 -596.88588 -596.88588 31.400056 30.694677 23.575172 39.930318 -596.88588 0 1551300 -596.88589 -596.88589 3.4325401 7.7145106 1.900743 0.68236667 -596.88589 0 1551400 -596.88589 -596.88589 -1.0231032 -1.0124962 -0.73387436 -1.322939 -596.88589 0 1551500 -596.88589 -596.88589 0.12355327 0.26141158 0.060701331 0.048546914 -596.88589 0 1551535 -596.88589 -596.88589 -0.096352077 -0.15928686 -0.11184911 -0.017920258 -596.88589 0 Loop time of 1.80951 on 1 procs for 530 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.847152064 -596.88589143 -596.88589143 Force two-norm initial, final = 6.32089 0.000334866 Force max component initial, final = 6.12402 0.000270474 Final line search alpha, max atom move = 1 0.000270474 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 61.31 Neigh | 0.47993 | 0.47993 | 0.47993 | 0.0 | 26.52 Comm | 0.073196 | 0.073196 | 0.073196 | 0.0 | 4.05 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.1457 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551535 -596.54626 -596.54626 1048.1075 -218.02606 123.77435 3238.5743 -596.54626 0 1551600 -596.57647 -596.57647 -21.391712 28.310533 -82.280463 -10.205205 -596.57647 0 1551700 -596.57708 -596.57708 0.87478279 4.4278632 -1.8110395 0.0075246643 -596.57708 0 1551800 -596.57711 -596.57711 0.47184472 0.76229247 -1.2700264 1.9232681 -596.57711 0 1551900 -596.57712 -596.57712 0.030158987 -0.064444674 0.082812365 0.07210927 -596.57712 0 1552000 -596.57712 -596.57712 0.024716214 -0.085350057 0.076921399 0.0825773 -596.57712 0 1552100 -596.57712 -596.57712 0.013582294 -0.098801502 0.12256443 0.016983954 -596.57712 0 1552132 -596.57712 -596.57712 0.081020351 0.12296788 0.0065478887 0.11354529 -596.57712 0 Loop time of 1.75307 on 1 procs for 597 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.546261988 -596.577116015 -596.577116015 Force two-norm initial, final = 5.673 0.000356018 Force max component initial, final = 5.49871 0.000208893 Final line search alpha, max atom move = 1 0.000208893 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 66.13 Neigh | 0.32929 | 0.32929 | 0.32929 | 0.0 | 18.78 Comm | 0.091254 | 0.091254 | 0.091254 | 0.0 | 5.21 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.07 Other | | 0.1717 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552132 -596.29309 -596.29309 872.04979 -231.65407 109.87148 2737.932 -596.29309 0 1552200 -596.31493 -596.31493 -2.486146 -6.4206975 15.903316 -16.941056 -596.31493 0 1552300 -596.31559 -596.31559 1.4878724 3.4327459 3.567848 -2.5369766 -596.31559 0 1552400 -596.31559 -596.31559 -1.8431928 -5.4898715 3.4481545 -3.4878615 -596.31559 0 1552500 -596.3156 -596.3156 -0.044529637 0.0053337666 0.01231722 -0.1512399 -596.3156 0 1552600 -596.3156 -596.3156 -0.0006556256 0.00014983328 -0.00087742159 -0.0012392885 -596.3156 0 1552644 -596.3156 -596.3156 -0.00020800625 0.00037895014 -0.00043047115 -0.00057249775 -596.3156 0 Loop time of 1.78064 on 1 procs for 512 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.293086324 -596.315596303 -596.315596303 Force two-norm initial, final = 4.80431 5.96616e-06 Force max component initial, final = 4.65077 1.45729e-06 Final line search alpha, max atom move = 1 1.45729e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 60.68 Neigh | 0.41755 | 0.41755 | 0.41755 | 0.0 | 23.45 Comm | 0.063863 | 0.063863 | 0.063863 | 0.0 | 3.59 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.2177 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 208 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552644 -596.08676 -596.08676 711.62635 -208.51712 97.379282 2246.0169 -596.08676 0 1552700 -596.10143 -596.10143 93.069537 119.57409 47.558742 112.07577 -596.10143 0 1552800 -596.10202 -596.10202 -20.674072 41.804165 -32.441384 -71.384996 -596.10202 0 1552900 -596.10205 -596.10205 -1.5897151 -2.8374028 -2.9521883 1.0204459 -596.10205 0 1553000 -596.10205 -596.10205 0.64973219 1.5261072 -0.26771933 0.69080872 -596.10205 0 1553100 -596.10205 -596.10205 0.034651652 -0.13959875 0.10486181 0.13869189 -596.10205 0 1553200 -596.10205 -596.10205 0.068768438 0.11755637 0.020191777 0.068557168 -596.10205 0 1553300 -596.10205 -596.10205 0.0022113202 0.0016447817 0.0033181346 0.0016710442 -596.10205 0 1553400 -596.10205 -596.10205 0.00066394017 0.00080827234 0.00060605885 0.00057748932 -596.10205 0 1553500 -596.10205 -596.10205 -2.5425341e-09 -4.3271904e-10 -4.0369944e-09 -3.1578888e-09 -596.10205 0 1553512 -596.10205 -596.10205 -7.946245e-09 -7.1913924e-10 -1.4127091e-08 -8.9925046e-09 -596.10205 0 Loop time of 2.50076 on 1 procs for 868 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.086763899 -596.102054971 -596.102054971 Force two-norm initial, final = 3.94398 5.24008e-11 Force max component initial, final = 3.81667 2.40132e-11 Final line search alpha, max atom move = 1 2.40132e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7739 | 1.7739 | 1.7739 | 0.0 | 70.94 Neigh | 0.42541 | 0.42541 | 0.42541 | 0.0 | 17.01 Comm | 0.095692 | 0.095692 | 0.095692 | 0.0 | 3.83 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.013766 | 0.013766 | 0.013766 | 0.0 | 0.55 Other | | 0.1916 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 184 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553512 -595.92621 -595.92621 559.20021 -157.70503 73.113224 1762.1924 -595.92621 0 1553600 -595.93557 -595.93557 -2.4585271 -21.258713 22.255435 -8.3723026 -595.93557 0 1553700 -595.93566 -595.93566 13.908735 22.74201 17.890046 1.0941475 -595.93566 0 1553800 -595.93567 -595.93567 1.5525199 2.2883741 1.9046066 0.46457911 -595.93567 0 1553900 -595.93567 -595.93567 -0.24988363 -0.27458878 -0.25332416 -0.22173794 -595.93567 0 1554000 -595.93567 -595.93567 0.0058251513 -0.0015546217 0.036822671 -0.017792595 -595.93567 0 1554100 -595.93567 -595.93567 0.027557292 0.029242654 0.020970397 0.032458826 -595.93567 0 1554200 -595.93567 -595.93567 0.0020473014 0.0048598267 0.0034589917 -0.0021769141 -595.93567 0 1554300 -595.93567 -595.93567 -3.0032764e-07 1.756341e-06 -5.3873322e-06 2.7300083e-06 -595.93567 0 1554365 -595.93567 -595.93567 2.3210087e-07 2.49476e-07 3.6092124e-07 8.5905381e-08 -595.93567 0 Loop time of 1.71793 on 1 procs for 853 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.926205212 -595.93566613 -595.93566613 Force two-norm initial, final = 3.09214 7.61613e-10 Force max component initial, final = 2.99548 6.13659e-10 Final line search alpha, max atom move = 1 6.13659e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 65.19 Neigh | 0.40254 | 0.40254 | 0.40254 | 0.0 | 23.43 Comm | 0.062019 | 0.062019 | 0.062019 | 0.0 | 3.61 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.1321 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554365 -595.81036 -595.81036 391.19427 -140.33005 46.874292 1267.0386 -595.81036 0 1554400 -595.815 -595.815 -23.303295 -11.523595 -30.080882 -28.305407 -595.815 0 1554500 -595.81532 -595.81532 0.58269204 -0.038559407 -3.5539059 5.3405414 -595.81532 0 1554600 -595.81533 -595.81533 -1.0975921 0.063250447 -1.2637974 -2.0922294 -595.81533 0 1554700 -595.81533 -595.81533 0.67713003 -0.27111715 1.0441995 1.2583077 -595.81533 0 1554800 -595.81533 -595.81533 0.13499977 0.29059858 0.27452689 -0.16012615 -595.81533 0 1554900 -595.81533 -595.81533 -0.038088909 -0.14424804 -0.25874189 0.28872321 -595.81533 0 1555000 -595.81533 -595.81533 0.033435706 0.01617089 0.0038198677 0.080316362 -595.81533 0 1555003 -595.81533 -595.81533 0.016932336 0.065928618 0.011948246 -0.027079855 -595.81533 0 Loop time of 1.30288 on 1 procs for 638 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.81035681 -595.815329564 -595.815329564 Force two-norm initial, final = 2.22747 0.0001832 Force max component initial, final = 2.15435 0.000112122 Final line search alpha, max atom move = 1 0.000112122 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89402 | 0.89402 | 0.89402 | 0.0 | 68.62 Neigh | 0.18168 | 0.18168 | 0.18168 | 0.0 | 13.94 Comm | 0.060613 | 0.060613 | 0.060613 | 0.0 | 4.65 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.1654 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 157 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555003 -595.73777 -595.73777 246.15326 -87.779006 32.49967 793.7391 -595.73777 0 1555100 -595.73973 -595.73973 0.51940254 -11.094176 -1.9836636 14.636047 -595.73973 0 1555200 -595.73974 -595.73974 -0.0089558806 -0.012671971 0.18787773 -0.2020734 -595.73974 0 1555300 -595.73974 -595.73974 -0.52825292 -0.27025221 -0.25189402 -1.0626125 -595.73974 0 1555400 -595.73975 -595.73975 0.070676324 0.097555069 -0.057818572 0.17229247 -595.73975 0 1555500 -595.73975 -595.73975 -0.17512526 -0.16220775 -0.11998538 -0.24318266 -595.73975 0 1555544 -595.73975 -595.73975 0.04888699 0.040005626 0.062603064 0.044052281 -595.73975 0 Loop time of 1.13106 on 1 procs for 541 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.737768732 -595.739745034 -595.739745034 Force two-norm initial, final = 1.39535 0.000179381 Force max component initial, final = 1.34985 0.000106476 Final line search alpha, max atom move = 1 0.000106476 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77335 | 0.77335 | 0.77335 | 0.0 | 68.37 Neigh | 0.13652 | 0.13652 | 0.13652 | 0.0 | 12.07 Comm | 0.063661 | 0.063661 | 0.063661 | 0.0 | 5.63 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.04 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.08 Other | | 0.1562 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555544 -595.70782 -595.70782 120.43372 -6.126464 20.028836 347.39877 -595.70782 0 1555600 -595.70817 -595.70817 0.082304371 -1.6022812 1.9473307 -0.098136433 -595.70817 0 1555700 -595.70818 -595.70818 -0.59134963 -2.3565857 -1.7459437 2.3284805 -595.70818 0 1555800 -595.70818 -595.70818 -0.69201191 -0.87041426 -1.0760753 -0.12954616 -595.70818 0 1555900 -595.70818 -595.70818 0.069896116 0.50826121 -0.59093883 0.29236597 -595.70818 0 1556000 -595.70818 -595.70818 -0.21261822 -0.12602853 -0.0010621177 -0.51076401 -595.70818 0 1556100 -595.70818 -595.70818 -0.00017726794 -5.5947269e-05 -7.0552469e-05 -0.00040530408 -595.70818 0 1556135 -595.70818 -595.70818 0.00081445496 0.00078122563 0.00049268934 0.0011694499 -595.70818 0 Loop time of 1.06947 on 1 procs for 591 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.707815548 -595.708179514 -595.708179514 Force two-norm initial, final = 0.606525 2.56644e-06 Force max component initial, final = 0.590867 1.98905e-06 Final line search alpha, max atom move = 1 1.98905e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82333 | 0.82333 | 0.82333 | 0.0 | 76.98 Neigh | 0.11011 | 0.11011 | 0.11011 | 0.0 | 10.30 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 3.83 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.08 Other | | 0.09398 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556135 -595.72017 -595.72017 -43.721313 7.0939267 -7.7580176 -130.49985 -595.72017 0 1556200 -595.72022 -595.72022 -4.7469999 -9.1835577 -6.9479111 1.8904691 -595.72022 0 1556300 -595.72022 -595.72022 0.16531919 0.16635887 0.29597437 0.033624327 -595.72022 0 1556400 -595.72022 -595.72022 -0.016495452 -0.062309264 0.074438435 -0.061615527 -595.72022 0 1556500 -595.72022 -595.72022 -0.010887901 -0.011864221 -0.011854207 -0.0089452727 -595.72022 0 1556600 -595.72022 -595.72022 -8.3412427e-07 -7.975982e-07 -7.9535191e-07 -9.0942268e-07 -595.72022 0 1556690 -595.72022 -595.72022 9.9833982e-09 1.4044658e-08 2.2180421e-08 -6.2748847e-09 -595.72022 0 Loop time of 1.04998 on 1 procs for 555 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.720168428 -595.720218258 -595.720218258 Force two-norm initial, final = 0.227822 8.3919e-11 Force max component initial, final = 0.221971 3.77266e-11 Final line search alpha, max atom move = 1 3.77266e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78509 | 0.78509 | 0.78509 | 0.0 | 74.77 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 10.13 Comm | 0.0385 | 0.0385 | 0.0385 | 0.0 | 3.67 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.119 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556690 -595.7749 -595.7749 -170.08864 62.445801 -16.522624 -556.18909 -595.7749 0 1556700 -595.77569 -595.77569 -172.37924 -192.65121 -327.52079 3.0342955 -595.77569 0 1556800 -595.77592 -595.77592 2.5825923 1.6679532 3.3151611 2.7646625 -595.77592 0 1556900 -595.77593 -595.77593 0.51293071 0.28620725 0.72688057 0.52570432 -595.77593 0 1557000 -595.77593 -595.77593 -0.80302041 -0.87114526 -1.1330222 -0.40489377 -595.77593 0 1557100 -595.77593 -595.77593 -0.22739749 -0.23475936 -0.30593431 -0.1414988 -595.77593 0 1557199 -595.77593 -595.77593 -0.037703135 -0.01876413 -0.080960498 -0.013384778 -595.77593 0 Loop time of 1.43751 on 1 procs for 509 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.774898422 -595.775926397 -595.775926397 Force two-norm initial, final = 0.977708 0.000152619 Force max component initial, final = 0.94602 0.000137694 Final line search alpha, max atom move = 1 0.000137694 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 73.24 Neigh | 0.12072 | 0.12072 | 0.12072 | 0.0 | 8.40 Comm | 0.080867 | 0.080867 | 0.080867 | 0.0 | 5.63 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.07 Other | | 0.1818 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557199 -595.87255 -595.87255 -305.17701 108.15079 -36.66851 -987.01332 -595.87255 0 1557200 -595.87271 -595.87271 141.78936 234.23923 181.49143 9.6374107 -595.87271 0 1557300 -595.8758 -595.8758 19.623873 75.943012 -9.6893167 -7.3820776 -595.8758 0 1557400 -595.87583 -595.87583 -0.95822231 7.1025944 -2.2476389 -7.7296225 -595.87583 0 1557500 -595.87583 -595.87583 -0.95642274 0.40824959 -1.7549964 -1.5225214 -595.87583 0 1557600 -595.87583 -595.87583 0.14588802 0.16486489 0.032946045 0.23985314 -595.87583 0 1557700 -595.87583 -595.87583 0.0047521012 0.00036924768 0.0025283424 0.011358714 -595.87583 0 1557710 -595.87583 -595.87583 0.0033961153 0.0026292943 0.0019321989 0.0056268528 -595.87583 0 Loop time of 1.30716 on 1 procs for 511 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.872545963 -595.87582841 -595.87582841 Force two-norm initial, final = 1.7346 1.72211e-05 Force max component initial, final = 1.67866 9.56986e-06 Final line search alpha, max atom move = 1 9.56986e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8959 | 0.8959 | 0.8959 | 0.0 | 68.54 Neigh | 0.22946 | 0.22946 | 0.22946 | 0.0 | 17.55 Comm | 0.049299 | 0.049299 | 0.049299 | 0.0 | 3.77 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.08 Other | | 0.1311 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557710 -596.01415 -596.01415 -446.70851 123.64875 -57.73917 -1406.0351 -596.01415 0 1557800 -596.02084 -596.02084 16.025182 9.5701117 36.116292 2.3891423 -596.02084 0 1557900 -596.02095 -596.02095 1.0711244 -2.8268826 -1.8598161 7.900072 -596.02095 0 1558000 -596.02095 -596.02095 0.82021765 0.70096845 1.5835686 0.17611593 -596.02095 0 1558100 -596.02095 -596.02095 -0.014798155 0.14356015 -0.23340446 0.045449846 -596.02095 0 1558200 -596.02095 -596.02095 0.0098031474 0.0057432676 0.015515497 0.008150678 -596.02095 0 1558300 -596.02095 -596.02095 0.029001193 0.051106168 0.040494135 -0.0045967244 -596.02095 0 1558322 -596.02095 -596.02095 -0.00030707838 0.018829146 -0.018977361 -0.00077302017 -596.02095 0 Loop time of 1.70423 on 1 procs for 612 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.014148458 -596.020951042 -596.020951042 Force two-norm initial, final = 2.46657 6.19676e-05 Force max component initial, final = 2.39093 3.22638e-05 Final line search alpha, max atom move = 1 3.22638e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 63.54 Neigh | 0.35294 | 0.35294 | 0.35294 | 0.0 | 20.71 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 6.04 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.1642 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558322 -596.20109 -596.20109 -574.9652 158.69671 -72.946835 -1810.6455 -596.20109 0 1558400 -596.21234 -596.21234 -10.203248 19.359778 7.9457949 -57.915318 -596.21234 0 1558500 -596.2126 -596.2126 -2.861419 -11.215832 -2.5897974 5.2213723 -596.2126 0 1558600 -596.21261 -596.21261 -0.7226533 -0.04968272 -1.2759595 -0.84231767 -596.21261 0 1558700 -596.21261 -596.21261 -1.2107581 -1.8146213 -0.33669229 -1.4809607 -596.21261 0 1558800 -596.21261 -596.21261 0.0297809 -0.19338002 0.22202866 0.060694061 -596.21261 0 1558900 -596.21261 -596.21261 0.017628773 0.0064471779 0.0094228337 0.037016307 -596.21261 0 1559000 -596.21261 -596.21261 -0.0024175002 0.016325719 -0.027400734 0.0038225142 -596.21261 0 1559080 -596.21261 -596.21261 -0.004007712 -0.006396381 -0.0024611493 -0.0031656057 -596.21261 0 Loop time of 1.94617 on 1 procs for 758 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.201085997 -596.212610046 -596.212610046 Force two-norm initial, final = 3.17642 1.33266e-05 Force max component initial, final = 3.07825 1.08708e-05 Final line search alpha, max atom move = 1 1.08708e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 64.91 Neigh | 0.36615 | 0.36615 | 0.36615 | 0.0 | 18.81 Comm | 0.093658 | 0.093658 | 0.093658 | 0.0 | 4.81 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.06 Other | | 0.2217 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559080 -596.43448 -596.43448 -705.74409 175.81259 -94.359897 -2198.685 -596.43448 0 1559100 -596.44951 -596.44951 -249.26397 -54.158849 -50.159579 -643.47349 -596.44951 0 1559200 -596.45174 -596.45174 4.4008802 5.7856558 7.2634579 0.1535269 -596.45174 0 1559300 -596.45185 -596.45185 -3.9598437 -6.0871244 -4.8905099 -0.90189687 -596.45185 0 1559400 -596.45185 -596.45185 0.88307538 1.8571694 -1.7693364 2.5613931 -596.45185 0 1559500 -596.45185 -596.45185 -0.3073571 0.24980046 -0.51122946 -0.66064229 -596.45185 0 1559600 -596.45186 -596.45186 -0.078048537 -0.071882401 -0.12283799 -0.039425222 -596.45186 0 1559684 -596.45186 -596.45186 -0.00078931591 -0.0036658694 -0.0085406956 0.0098386172 -596.45186 0 Loop time of 1.8208 on 1 procs for 604 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.434482811 -596.4518551 -596.4518551 Force two-norm initial, final = 3.8556 2.31768e-05 Force max component initial, final = 3.73684 1.67216e-05 Final line search alpha, max atom move = 1 1.67216e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 73.11 Neigh | 0.27828 | 0.27828 | 0.27828 | 0.0 | 15.28 Comm | 0.064816 | 0.064816 | 0.064816 | 0.0 | 3.56 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.017388 | 0.017388 | 0.017388 | 0.0 | 0.95 Other | | 0.1289 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 226 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559684 -596.71483 -596.71483 -844.81447 167.54434 -124.37684 -2577.6109 -596.71483 0 1559700 -596.73565 -596.73565 -411.11019 -244.92679 -537.20338 -451.20039 -596.73565 0 1559800 -596.73869 -596.73869 -50.423119 -54.4655 -99.778683 2.9748273 -596.73869 0 1559900 -596.73902 -596.73902 -1.5615173 -1.5290318 -0.73797413 -2.4175459 -596.73902 0 1560000 -596.73902 -596.73902 -0.29731052 -0.67511932 2.2629784 -2.4797906 -596.73902 0 1560100 -596.73903 -596.73903 -0.20591683 0.26131018 -0.80712984 -0.071930821 -596.73903 0 1560200 -596.73903 -596.73903 -0.13897986 -0.19462765 -0.079268205 -0.14304373 -596.73903 0 1560300 -596.73903 -596.73903 -0.042409879 -0.093481529 -0.019263936 -0.014484171 -596.73903 0 1560400 -596.73903 -596.73903 0.00044591459 0.016993292 -0.016588306 0.00093275725 -596.73903 0 1560500 -596.73903 -596.73903 0.0016884194 0.002708547 0.0008667814 0.0014899297 -596.73903 0 1560600 -596.73903 -596.73903 7.4164111e-06 3.9595954e-06 1.8710308e-06 1.6418607e-05 -596.73903 0 1560700 -596.73903 -596.73903 -4.5545597e-07 3.7690546e-06 -7.3218758e-07 -4.4032349e-06 -596.73903 0 1560800 -596.73903 -596.73903 9.7138807e-09 2.5408668e-10 1.6602677e-08 1.2284878e-08 -596.73903 0 1560810 -596.73903 -596.73903 1.4567899e-08 -4.1140671e-09 2.1738526e-08 2.6079238e-08 -596.73903 0 Loop time of 2.49451 on 1 procs for 1126 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.714827983 -596.739025303 -596.739025303 Force two-norm initial, final = 4.51549 6.27676e-11 Force max component initial, final = 4.37927 4.43081e-11 Final line search alpha, max atom move = 1 4.43081e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8991 | 1.8991 | 1.8991 | 0.0 | 76.13 Neigh | 0.23641 | 0.23641 | 0.23641 | 0.0 | 9.48 Comm | 0.091216 | 0.091216 | 0.091216 | 0.0 | 3.66 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.02 Modify | 0.017634 | 0.017634 | 0.017634 | 0.0 | 0.71 Other | | 0.2495 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560810 -597.04047 -597.04047 -940.36854 179.5743 -114.727 -2885.9529 -597.04047 0 1560900 -597.07109 -597.07109 120.64138 151.00736 107.24682 103.66997 -597.07109 0 1561000 -597.07155 -597.07155 10.501792 2.1071014 6.1843176 23.213957 -597.07155 0 1561100 -597.07156 -597.07156 3.5814759 5.6434335 4.4386956 0.66229867 -597.07156 0 1561200 -597.07157 -597.07157 -0.35426972 -0.79753228 -2.4759637 2.2106868 -597.07157 0 1561300 -597.07157 -597.07157 0.19282352 0.1095632 0.45156424 0.017343127 -597.07157 0 1561400 -597.07157 -597.07157 0.14866086 0.23391263 0.031562937 0.18050703 -597.07157 0 1561500 -597.07157 -597.07157 -0.048748186 -0.12546223 0.01392092 -0.034703251 -597.07157 0 1561600 -597.07157 -597.07157 -0.071756043 -0.072549786 -0.075338529 -0.067379813 -597.07157 0 1561636 -597.07157 -597.07157 0.00021260269 0.021607965 -0.0058766269 -0.01509353 -597.07157 0 Loop time of 2.55807 on 1 procs for 826 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.040470801 -597.071566045 -597.071566045 Force two-norm initial, final = 5.05406 4.61715e-05 Force max component initial, final = 4.90104 3.6675e-05 Final line search alpha, max atom move = 1 3.6675e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8333 | 1.8333 | 1.8333 | 0.0 | 71.67 Neigh | 0.34383 | 0.34383 | 0.34383 | 0.0 | 13.44 Comm | 0.092937 | 0.092937 | 0.092937 | 0.0 | 3.63 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.02 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.06 Other | | 0.2861 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 230 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561636 -597.40494 -597.40494 -1014.9689 151.21015 -106.69681 -3089.42 -597.40494 0 1561700 -597.43992 -597.43992 14.929489 -1.5999928 17.072364 29.316095 -597.43992 0 1561800 -597.44167 -597.44167 -2.0478616 -1.6645088 0.46852671 -4.9476027 -597.44167 0 1561900 -597.44169 -597.44169 -0.65477977 -0.90990528 -1.306254 0.25182002 -597.44169 0 1562000 -597.44169 -597.44169 -0.27166496 -0.21984057 -0.21845681 -0.37669752 -597.44169 0 1562100 -597.44169 -597.44169 -0.11252166 -0.056871865 -0.15041592 -0.13027719 -597.44169 0 1562200 -597.44169 -597.44169 -0.077606591 0.014839891 -0.12504431 -0.12261535 -597.44169 0 1562300 -597.44169 -597.44169 -0.0037776056 -0.0032694735 -0.00094565914 -0.0071176842 -597.44169 0 1562400 -597.44169 -597.44169 -0.004871902 -0.0015658773 0.0034077104 -0.016457539 -597.44169 0 1562500 -597.44169 -597.44169 -7.467274e-06 -6.8937139e-06 -8.0971782e-06 -7.41093e-06 -597.44169 0 1562554 -597.44169 -597.44169 -1.5161606e-08 5.4577311e-09 -2.1324663e-08 -2.9617888e-08 -597.44169 0 Loop time of 2.2314 on 1 procs for 918 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.404943491 -597.441688811 -597.441688811 Force two-norm initial, final = 5.40905 8.50131e-11 Force max component initial, final = 5.24408 5.02765e-11 Final line search alpha, max atom move = 1 5.02765e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.629 | 1.629 | 1.629 | 0.0 | 73.00 Neigh | 0.26804 | 0.26804 | 0.26804 | 0.0 | 12.01 Comm | 0.099268 | 0.099268 | 0.099268 | 0.0 | 4.45 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.02 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.07 Other | | 0.233 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562554 -597.79239 -597.79239 -1061.0647 90.654828 -93.994104 -3179.8547 -597.79239 0 1562600 -597.82924 -597.82924 -91.785745 -63.509331 -5.4969476 -206.35096 -597.82924 0 1562700 -597.83194 -597.83194 1.7497385 9.5327024 -1.9490708 -2.334416 -597.83194 0 1562800 -597.83196 -597.83196 1.9648616 2.5685572 0.694388 2.6316395 -597.83196 0 1562900 -597.83196 -597.83196 0.85629911 1.9517731 -0.5206478 1.1377721 -597.83196 0 1563000 -597.83196 -597.83196 0.10225213 0.092587687 0.10167878 0.11248992 -597.83196 0 1563100 -597.83196 -597.83196 0.0031862707 0.0016229366 0.006643147 0.0012927285 -597.83196 0 1563200 -597.83196 -597.83196 4.7480897e-05 7.3348582e-05 -3.9813085e-05 0.0001089072 -597.83196 0 1563219 -597.83196 -597.83196 -2.3580381e-06 3.9621648e-06 -4.1310027e-07 -1.0623179e-05 -597.83196 0 Loop time of 1.88759 on 1 procs for 665 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.792393709 -597.831963652 -597.831963652 Force two-norm initial, final = 5.56334 3.11627e-08 Force max component initial, final = 5.3949 1.80242e-08 Final line search alpha, max atom move = 1 1.80242e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 68.26 Neigh | 0.31204 | 0.31204 | 0.31204 | 0.0 | 16.53 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 5.51 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.06 Other | | 0.1815 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563219 -598.17568 -598.17568 -1036.6318 3.2069432 -62.714478 -3050.3878 -598.17568 0 1563300 -598.21103 -598.21103 -24.874634 -55.867039 -60.403356 41.646493 -598.21103 0 1563400 -598.21235 -598.21235 -38.343843 -126.36607 15.328328 -3.9937837 -598.21235 0 1563500 -598.21238 -598.21238 -9.610906 -3.623613 -15.911237 -9.2978681 -598.21238 0 1563600 -598.21239 -598.21239 0.19064387 0.079243265 -1.0494011 1.5420894 -598.21239 0 1563700 -598.21239 -598.21239 0.2686673 0.4297342 3.0867038 -2.7104361 -598.21239 0 1563800 -598.21239 -598.21239 -0.00020143957 0.0048295389 0.010983659 -0.016417517 -598.21239 0 1563900 -598.21239 -598.21239 0.00020904274 -0.00017448308 0.00028720074 0.00051441056 -598.21239 0 1563908 -598.21239 -598.21239 2.0435149e-05 -4.8241169e-05 -0.00016457426 0.00027412088 -598.21239 0 Loop time of 2.00039 on 1 procs for 689 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.175680218 -598.212386647 -598.212386647 Force two-norm initial, final = 5.33438 7.01795e-07 Force max component initial, final = 5.17265 4.64871e-07 Final line search alpha, max atom move = 1 4.64871e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 71.09 Neigh | 0.29169 | 0.29169 | 0.29169 | 0.0 | 14.58 Comm | 0.092324 | 0.092324 | 0.092324 | 0.0 | 4.62 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.02 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.07 Other | | 0.1927 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 232 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563908 -598.51112 -598.51112 -879.20852 -85.453143 32.260635 -2584.4331 -598.51112 0 1564000 -598.5373 -598.5373 -18.189691 -29.749536 -26.813314 1.993778 -598.5373 0 1564100 -598.53745 -598.53745 1.3334725 5.5486318 -0.29530234 -1.2529121 -598.53745 0 1564200 -598.53745 -598.53745 -0.74875007 -0.95469109 2.3269571 -3.6185162 -598.53745 0 1564300 -598.53745 -598.53745 0.24619566 0.33343299 0.1450646 0.26008939 -598.53745 0 1564400 -598.53745 -598.53745 0.15186459 0.2906593 1.1842864 -1.0193519 -598.53745 0 1564500 -598.53745 -598.53745 -0.00042771597 0.035567325 -0.03758998 0.00073950621 -598.53745 0 1564600 -598.53745 -598.53745 -0.026123036 -0.0056375386 -0.056125758 -0.01660581 -598.53745 0 1564700 -598.53745 -598.53745 6.4138721e-05 8.0338435e-05 7.5292589e-05 3.6785139e-05 -598.53745 0 1564703 -598.53745 -598.53745 -2.0031525e-05 -5.8456047e-06 -2.9454026e-05 -2.4794942e-05 -598.53745 0 Loop time of 2.75566 on 1 procs for 795 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.511115751 -598.537454908 -598.537454908 Force two-norm initial, final = 4.5228 6.96567e-08 Force max component initial, final = 4.38044 4.99043e-08 Final line search alpha, max atom move = 1 4.99043e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.82 | 1.82 | 1.82 | 0.0 | 66.05 Neigh | 0.56225 | 0.56225 | 0.56225 | 0.0 | 20.40 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 4.13 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.06 Other | | 0.2575 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564703 -598.74196 -598.74196 -597.60516 -203.95374 123.99454 -1712.8563 -598.74196 0 1564800 -598.75342 -598.75342 -3.8832015 27.784626 -27.093902 -12.340328 -598.75342 0 1564900 -598.75349 -598.75349 -0.21304697 0.12602721 0.013499285 -0.77866741 -598.75349 0 1565000 -598.75349 -598.75349 -0.33231798 -1.678157 0.39138521 0.28981786 -598.75349 0 1565100 -598.75349 -598.75349 -1.1798686 0.54476341 -2.6216303 -1.4627389 -598.75349 0 1565200 -598.75349 -598.75349 0.12211498 0.25208024 0.1956787 -0.081413991 -598.75349 0 1565300 -598.75349 -598.75349 0.0025821149 -0.00066729825 0.018902137 -0.010488494 -598.75349 0 1565400 -598.75349 -598.75349 8.050488e-05 -0.00096012189 0.00026547831 0.00093615822 -598.75349 0 1565456 -598.75349 -598.75349 0.00061234736 0.00066107173 0.00061581975 0.00056015061 -598.75349 0 Loop time of 1.69383 on 1 procs for 753 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.74196405 -598.7534895 -598.7534895 Force two-norm initial, final = 3.0256 1.80469e-06 Force max component initial, final = 2.90206 1.11973e-06 Final line search alpha, max atom move = 1 1.11973e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 67.67 Neigh | 0.3088 | 0.3088 | 0.3088 | 0.0 | 18.23 Comm | 0.085028 | 0.085028 | 0.085028 | 0.0 | 5.02 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.03 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.09 Other | | 0.1518 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 194 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565456 -598.81896 -598.81896 -201.02205 -321.65278 253.51446 -534.92782 -598.81896 0 1565500 -598.81998 -598.81998 -1.3490519 -4.7876735 9.2977617 -8.5572441 -598.81998 0 1565600 -598.82006 -598.82006 -6.171685 -8.1975268 -14.081822 3.7642941 -598.82006 0 1565700 -598.82006 -598.82006 0.22529981 0.33281614 -0.034887762 0.37797106 -598.82006 0 1565800 -598.82006 -598.82006 0.16825846 -0.0099222209 0.37289215 0.14180546 -598.82006 0 1565900 -598.82006 -598.82006 0.087191966 0.034238704 -0.047219766 0.27455696 -598.82006 0 1566000 -598.82006 -598.82006 1.23753e-05 -0.0002639226 -0.00026527931 0.00056632781 -598.82006 0 1566100 -598.82006 -598.82006 0.00026484977 -1.8888612e-06 0.00028205786 0.00051438031 -598.82006 0 1566200 -598.82006 -598.82006 1.4510283e-05 1.449317e-05 1.4460842e-05 1.4576837e-05 -598.82006 0 1566300 -598.82006 -598.82006 -2.536688e-08 1.7361155e-08 -1.7744524e-08 -7.571727e-08 -598.82006 0 1566355 -598.82006 -598.82006 1.814241e-08 1.8986668e-08 4.7879496e-08 -1.2438935e-08 -598.82006 0 Loop time of 2.22153 on 1 procs for 899 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.818957155 -598.820056536 -598.820056536 Force two-norm initial, final = 1.16523 9.16339e-11 Force max component initial, final = 0.906097 8.10894e-11 Final line search alpha, max atom move = 1 8.10894e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7079 | 1.7079 | 1.7079 | 0.0 | 76.88 Neigh | 0.10906 | 0.10906 | 0.10906 | 0.0 | 4.91 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 4.90 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.02 Modify | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.09 Other | | 0.2932 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566355 -598.73178 -598.73178 232.50079 -425.59131 383.29196 739.80173 -598.73178 0 1566400 -598.7338 -598.7338 1.0690299 -9.9677206 9.3928252 3.781985 -598.7338 0 1566500 -598.73388 -598.73388 1.4280816 1.0587395 1.825725 1.3997804 -598.73388 0 1566600 -598.73388 -598.73388 -1.612458 -1.2833902 -2.8313442 -0.72263945 -598.73388 0 1566700 -598.73388 -598.73388 -0.21854228 -0.31678303 -0.15464861 -0.18419519 -598.73388 0 1566800 -598.73388 -598.73388 0.25201422 0.15049638 0.42881814 0.17672815 -598.73388 0 1566897 -598.73388 -598.73388 -0.0048901309 -0.005859355 -0.0045477028 -0.0042633349 -598.73388 0 Loop time of 1.18905 on 1 procs for 542 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.73178247 -598.733884019 -598.733884019 Force two-norm initial, final = 1.61913 1.64127e-05 Force max component initial, final = 1.25303 9.92649e-06 Final line search alpha, max atom move = 1 9.92649e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89083 | 0.89083 | 0.89083 | 0.0 | 74.92 Neigh | 0.13025 | 0.13025 | 0.13025 | 0.0 | 10.95 Comm | 0.051082 | 0.051082 | 0.051082 | 0.0 | 4.30 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.09 Other | | 0.1156 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566897 -598.51844 -598.51844 620.06663 -436.0606 472.61022 1823.6503 -598.51844 0 1566900 -598.51956 -598.51956 522.62873 302.99773 72.14078 1192.7477 -598.51956 0 1567000 -598.52975 -598.52975 16.848724 10.86704 22.790348 16.888784 -598.52975 0 1567100 -598.5299 -598.5299 -2.5222058 -0.68502097 -1.8496353 -5.0319611 -598.5299 0 1567200 -598.5299 -598.5299 0.31707195 0.93813402 0.3392909 -0.32620908 -598.5299 0 1567300 -598.5299 -598.5299 0.065111429 0.0424243 0.18321237 -0.030302382 -598.5299 0 1567400 -598.5299 -598.5299 0.063352965 -0.15565731 0.24363326 0.10208294 -598.5299 0 1567415 -598.5299 -598.5299 -0.011518275 0.00784266 -0.037390672 -0.005006813 -598.5299 0 Loop time of 1.23011 on 1 procs for 518 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.518441378 -598.529898718 -598.529898718 Force two-norm initial, final = 3.37255 0.000108372 Force max component initial, final = 3.08906 6.33433e-05 Final line search alpha, max atom move = 1 6.33433e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83524 | 0.83524 | 0.83524 | 0.0 | 67.90 Neigh | 0.21001 | 0.21001 | 0.21001 | 0.0 | 17.07 Comm | 0.057155 | 0.057155 | 0.057155 | 0.0 | 4.65 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.03 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.10 Other | | 0.1262 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567415 -598.24008 -598.24008 846.47767 -459.52186 500.1354 2498.8195 -598.24008 0 1567500 -598.26006 -598.26006 -27.138911 -2.6594483 -3.5663437 -75.190942 -598.26006 0 1567600 -598.26038 -598.26038 -2.8110653 -2.7814451 0.69268562 -6.3444365 -598.26038 0 1567700 -598.26039 -598.26039 -2.6118191 -3.9937384 -2.1878772 -1.6538416 -598.26039 0 1567800 -598.26039 -598.26039 -0.27089878 -0.64363981 -0.60494824 0.43589172 -598.26039 0 1567900 -598.26039 -598.26039 -0.025939952 0.012150225 -0.040255843 -0.049714238 -598.26039 0 1568000 -598.26039 -598.26039 -0.012404398 -0.010619701 -0.032928232 0.0063347384 -598.26039 0 1568100 -598.26039 -598.26039 -4.3848708e-05 -6.3511565e-05 3.3634357e-05 -0.00010166892 -598.26039 0 1568200 -598.26039 -598.26039 4.0325383e-07 3.5233163e-07 3.631614e-07 4.9426847e-07 -598.26039 0 1568245 -598.26039 -598.26039 -1.4266537e-08 -1.1110312e-08 2.0676427e-08 -5.2365726e-08 -598.26039 0 Loop time of 2.30792 on 1 procs for 830 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.240081154 -598.260387691 -598.260387691 Force two-norm initial, final = 4.51907 9.78627e-11 Force max component initial, final = 4.23369 8.87158e-11 Final line search alpha, max atom move = 1 8.87158e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 70.03 Neigh | 0.35641 | 0.35641 | 0.35641 | 0.0 | 15.44 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 4.88 Output | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 0.11 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.08 Other | | 0.2181 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 201 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568245 -598.47263 -598.47263 -634.01477 -124.59855 36.924225 -1814.37 -598.47263 0 1568300 -598.48467 -598.48467 23.285938 -1.4311023 61.449161 9.8397562 -598.48467 0 1568400 -598.48518 -598.48518 -3.9986562 -5.7309629 -2.9838115 -3.2811942 -598.48518 0 1568500 -598.4852 -598.4852 2.0858988 -2.5570651 15.170208 -6.3554461 -598.4852 0 1568600 -598.4852 -598.4852 0.2425676 0.72688255 -1.1150293 1.1158496 -598.4852 0 1568700 -598.4852 -598.4852 -0.00030600077 0.0027151361 -0.0043751941 0.00074205568 -598.4852 0 1568728 -598.4852 -598.4852 0.0011103471 0.0023726988 0.001617144 -0.00065880159 -598.4852 0 Loop time of 1.4456 on 1 procs for 483 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.472625194 -598.485200796 -598.485200796 Force two-norm initial, final = 3.18187 5.58314e-06 Force max component initial, final = 3.07502 4.02021e-06 Final line search alpha, max atom move = 1 4.02021e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93339 | 0.93339 | 0.93339 | 0.0 | 64.57 Neigh | 0.31692 | 0.31692 | 0.31692 | 0.0 | 21.92 Comm | 0.077572 | 0.077572 | 0.077572 | 0.0 | 5.37 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.1165 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568728 -598.19158 -598.19158 857.36102 -489.12584 555.46519 2505.7437 -598.19158 0 1568800 -598.21135 -598.21135 28.842107 93.155342 -6.6675243 0.038502259 -598.21135 0 1568900 -598.21216 -598.21216 2.3006016 14.09038 -8.7562982 1.5677225 -598.21216 0 1569000 -598.21218 -598.21218 2.0566157 1.5469378 3.4560719 1.1668375 -598.21218 0 1569100 -598.21218 -598.21218 -0.39150608 1.1250878 0.8425496 -3.1421557 -598.21218 0 1569200 -598.21218 -598.21218 -0.13763495 -0.060087173 0.063179329 -0.41599701 -598.21218 0 1569300 -598.21218 -598.21218 0.012067355 -0.0093749706 0.075160058 -0.029583023 -598.21218 0 1569400 -598.21218 -598.21218 -0.14068081 -0.045398529 -0.25330165 -0.12334225 -598.21218 0 1569500 -598.21218 -598.21218 0.00045723742 0.0010838931 -0.00061781335 0.00090563254 -598.21218 0 1569600 -598.21218 -598.21218 1.0101536e-05 4.515989e-05 -5.8223291e-06 -9.0329511e-06 -598.21218 0 1569625 -598.21218 -598.21218 -4.2897765e-05 -1.8465321e-05 -1.4633683e-05 -9.559429e-05 -598.21218 0 Loop time of 2.36355 on 1 procs for 897 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.191577883 -598.212181611 -598.212181611 Force two-norm initial, final = 4.5604 1.70611e-07 Force max component initial, final = 4.24564 1.61961e-07 Final line search alpha, max atom move = 1 1.61961e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6249 | 1.6249 | 1.6249 | 0.0 | 68.75 Neigh | 0.37562 | 0.37562 | 0.37562 | 0.0 | 15.89 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 5.05 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.02 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.07 Other | | 0.2416 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569625 -597.92195 -597.92195 874.53102 -424.06583 496.26731 2551.3916 -597.92195 0 1569700 -597.94175 -597.94175 32.159346 -51.112095 56.50588 91.084253 -597.94175 0 1569800 -597.94246 -597.94246 -4.7080342 -5.4802705 2.7430544 -11.386887 -597.94246 0 1569900 -597.94247 -597.94247 0.34147769 0.16548166 0.048505842 0.81044557 -597.94247 0 1570000 -597.94247 -597.94247 -7.7170269 -3.6489686 -7.3393425 -12.162769 -597.94247 0 1570100 -597.94247 -597.94247 0.019121254 -0.23770098 -0.12598926 0.421054 -597.94247 0 1570200 -597.94247 -597.94247 -0.045041922 -0.089884431 -0.010116617 -0.03512472 -597.94247 0 1570300 -597.94247 -597.94247 0.0002222896 0.00046070083 0.001413877 -0.0012077091 -597.94247 0 1570400 -597.94247 -597.94247 -3.3049479e-05 -3.2020732e-05 -3.2926516e-05 -3.4201188e-05 -597.94247 0 1570500 -597.94247 -597.94247 8.8081944e-09 1.7672449e-08 1.5310926e-09 7.2210421e-09 -597.94247 0 1570512 -597.94247 -597.94247 -4.401912e-09 -5.3446489e-09 -4.9961164e-09 -2.8649707e-09 -597.94247 0 Loop time of 1.82534 on 1 procs for 887 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.921945918 -597.942471011 -597.942471011 Force two-norm initial, final = 4.5945 1.6939e-11 Force max component initial, final = 4.32438 9.0628e-12 Final line search alpha, max atom move = 1 9.0628e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2621 | 1.2621 | 1.2621 | 0.0 | 69.14 Neigh | 0.2918 | 0.2918 | 0.2918 | 0.0 | 15.99 Comm | 0.082302 | 0.082302 | 0.082302 | 0.0 | 4.51 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.02 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.07 Other | | 0.1875 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 206 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570512 -597.68238 -597.68238 777.18846 -374.90524 421.77104 2284.6996 -597.68238 0 1570600 -597.69888 -597.69888 6.3652569 -6.7949787 -16.306038 42.196787 -597.69888 0 1570700 -597.6991 -597.6991 -6.6851962 -4.6652295 -30.020754 14.630395 -597.6991 0 1570800 -597.69911 -597.69911 3.2187707 1.478019 3.891694 4.2865992 -597.69911 0 1570900 -597.69911 -597.69911 -1.2562631 -1.7044507 -0.86984091 -1.1944975 -597.69911 0 1571000 -597.69911 -597.69911 0.015712126 0.12350202 0.043784028 -0.12014967 -597.69911 0 1571041 -597.69911 -597.69911 -0.011191325 -0.13743119 0.0034596722 0.10039755 -597.69911 0 Loop time of 1.53663 on 1 procs for 529 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.682379703 -597.699112882 -597.699112882 Force two-norm initial, final = 4.10871 0.000325545 Force max component initial, final = 3.87367 0.000233104 Final line search alpha, max atom move = 1 0.000233104 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98245 | 0.98245 | 0.98245 | 0.0 | 63.94 Neigh | 0.35392 | 0.35392 | 0.35392 | 0.0 | 23.03 Comm | 0.077952 | 0.077952 | 0.077952 | 0.0 | 5.07 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.07 Other | | 0.1209 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 203 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571041 -597.4829 -597.4829 661.2911 -286.73519 340.62026 1929.9882 -597.4829 0 1571100 -597.49439 -597.49439 -1.7646219 164.79487 -61.356478 -108.73226 -597.49439 0 1571200 -597.49481 -597.49481 -34.831063 17.476017 -123.04769 1.078488 -597.49481 0 1571300 -597.49483 -597.49483 1.5119731 0.71230133 -1.9179607 5.7415788 -597.49483 0 1571400 -597.49483 -597.49483 -0.21954957 -0.21222764 -0.23714763 -0.20927343 -597.49483 0 1571500 -597.49483 -597.49483 -0.010804295 -0.012280939 -0.013957494 -0.006174451 -597.49483 0 1571504 -597.49483 -597.49483 -0.0030521975 -0.0071651389 -0.0052926994 0.003301246 -597.49483 0 Loop time of 1.00073 on 1 procs for 463 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.482904252 -597.494833505 -597.494833505 Force two-norm initial, final = 3.45783 3.03117e-05 Force max component initial, final = 3.27327 1.21561e-05 Final line search alpha, max atom move = 1 1.21561e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65252 | 0.65252 | 0.65252 | 0.0 | 65.20 Neigh | 0.20368 | 0.20368 | 0.20368 | 0.0 | 20.35 Comm | 0.05444 | 0.05444 | 0.05444 | 0.0 | 5.44 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.08 Other | | 0.08906 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571504 -597.32882 -597.32882 488.58837 -237.06164 242.87858 1459.9482 -597.32882 0 1571600 -597.33597 -597.33597 -51.464388 -90.721866 -15.096728 -48.574569 -597.33597 0 1571700 -597.33604 -597.33604 4.1843827 2.394022 6.5835276 3.5755986 -597.33604 0 1571800 -597.33604 -597.33604 -1.2265738 0.39266441 0.75607064 -4.8284564 -597.33604 0 1571900 -597.33604 -597.33604 -0.17683291 -0.094515359 0.27201534 -0.70799871 -597.33604 0 1572000 -597.33604 -597.33604 8.0851169e-06 0.0022056385 -0.0086456349 0.0064642518 -597.33604 0 1572100 -597.33604 -597.33604 0.0071867928 0.017930436 0.0026695535 0.00096038918 -597.33604 0 1572200 -597.33604 -597.33604 -0.00068556779 -0.00046275623 -0.0010175392 -0.00057640794 -597.33604 0 1572284 -597.33604 -597.33604 2.593595e-07 1.8134638e-07 4.2155701e-07 1.7517513e-07 -597.33604 0 Loop time of 1.50511 on 1 procs for 780 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.328824469 -597.336041058 -597.336041058 Force two-norm initial, final = 2.61987 1.0334e-09 Force max component initial, final = 2.47675 7.15292e-10 Final line search alpha, max atom move = 1 7.15292e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 77.11 Neigh | 0.15621 | 0.15621 | 0.15621 | 0.0 | 10.38 Comm | 0.062082 | 0.062082 | 0.062082 | 0.0 | 4.12 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0026839 | 0.0026839 | 0.0026839 | 0.0 | 0.18 Other | | 0.1232 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572284 -597.22241 -597.22241 332.13556 -175.25096 168.92864 1002.729 -597.22241 0 1572300 -597.2253 -597.2253 -25.948717 -152.90233 334.50984 -259.45366 -597.2253 0 1572400 -597.22583 -597.22583 27.523527 34.315286 5.5951497 42.660146 -597.22583 0 1572500 -597.22585 -597.22585 -0.2611834 -0.65740812 -0.053249727 -0.072892346 -597.22585 0 1572600 -597.22585 -597.22585 -0.082956842 -0.11111714 -0.05540132 -0.082352064 -597.22585 0 1572700 -597.22585 -597.22585 -0.0041907611 -0.011334045 -0.023623198 0.02238496 -597.22585 0 1572800 -597.22585 -597.22585 -0.0079170494 -0.021591958 -0.0054101702 0.0032509801 -597.22585 0 1572900 -597.22585 -597.22585 -0.00044791435 -0.00043388217 -0.00029748956 -0.00061237132 -597.22585 0 1572992 -597.22585 -597.22585 4.2113694e-07 -5.4643611e-05 -4.9428005e-05 0.00010533503 -597.22585 0 Loop time of 1.30192 on 1 procs for 708 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.222405086 -597.225849298 -597.225849298 Force two-norm initial, final = 1.80399 4.86347e-07 Force max component initial, final = 1.70146 1.78733e-07 Final line search alpha, max atom move = 1 1.78733e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99249 | 0.99249 | 0.99249 | 0.0 | 76.23 Neigh | 0.13188 | 0.13188 | 0.13188 | 0.0 | 10.13 Comm | 0.050695 | 0.050695 | 0.050695 | 0.0 | 3.89 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.09 Other | | 0.1254 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572992 -597.16442 -597.16442 193.64443 -81.91481 92.479464 570.36865 -597.16442 0 1573000 -597.16512 -597.16512 -26.360932 32.242366 -91.57116 -19.754002 -597.16512 0 1573100 -597.16549 -597.16549 -11.969988 -25.094186 -26.897591 16.081812 -597.16549 0 1573200 -597.1655 -597.1655 2.873788 3.8690041 1.2250326 3.5273272 -597.1655 0 1573300 -597.1655 -597.1655 -0.014375704 -0.37864537 0.12609899 0.20941927 -597.1655 0 1573400 -597.1655 -597.1655 -0.041362955 -0.0015252502 -0.086535944 -0.036027672 -597.1655 0 1573500 -597.1655 -597.1655 -3.6342998e-05 0.00011708385 6.958037e-06 -0.00023307089 -597.1655 0 1573523 -597.1655 -597.1655 5.1082544e-05 -0.00010663247 6.3668954e-05 0.00019621115 -597.1655 0 Loop time of 0.889416 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.164422378 -597.165496076 -597.165496076 Force two-norm initial, final = 1.01863 4.27596e-07 Force max component initial, final = 0.967955 3.32983e-07 Final line search alpha, max atom move = 1 3.32983e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67391 | 0.67391 | 0.67391 | 0.0 | 75.77 Neigh | 0.095516 | 0.095516 | 0.095516 | 0.0 | 10.74 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 3.98 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.08371 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573523 -597.15488 -597.15488 34.141089 -15.683064 16.450676 101.65565 -597.15488 0 1573600 -597.15491 -597.15491 -0.59008273 -3.0550251 1.4572116 -0.17243467 -597.15491 0 1573700 -597.15491 -597.15491 0.45140068 0.49868874 0.050903202 0.80461009 -597.15491 0 1573800 -597.15491 -597.15491 0.082679903 -0.42579547 0.5903132 0.083521984 -597.15491 0 1573900 -597.15491 -597.15491 -0.0085867664 0.03237521 -0.029626258 -0.028509251 -597.15491 0 1573940 -597.15491 -597.15491 -0.0015792212 0.010657024 0.0038157459 -0.019210433 -597.15491 0 Loop time of 0.746101 on 1 procs for 417 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.154879439 -597.154914847 -597.154914847 Force two-norm initial, final = 0.181963 4.37148e-05 Force max component initial, final = 0.172531 3.26042e-05 Final line search alpha, max atom move = 1 3.26042e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57928 | 0.57928 | 0.57928 | 0.0 | 77.64 Neigh | 0.035045 | 0.035045 | 0.035045 | 0.0 | 4.70 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 3.43 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.08 Other | | 0.1055 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573940 -597.19373 -597.19373 -124.62508 51.246375 -59.775597 -365.34603 -597.19373 0 1574000 -597.19414 -597.19414 18.244017 -5.2219103 36.517514 23.436449 -597.19414 0 1574100 -597.19416 -597.19416 2.0233717 1.9349901 0.76826572 3.3668591 -597.19416 0 1574200 -597.19416 -597.19416 -0.37193165 0.036663263 -0.52338806 -0.62907014 -597.19416 0 1574300 -597.19416 -597.19416 -0.14417039 -0.1052288 -0.1882656 -0.13901678 -597.19416 0 1574400 -597.19416 -597.19416 -0.0019847736 -1.3521524e-05 -0.0035529799 -0.0023878193 -597.19416 0 1574500 -597.19416 -597.19416 4.033581e-05 -3.9945591e-05 0.00015780878 3.1442399e-06 -597.19416 0 1574541 -597.19416 -597.19416 -6.1355633e-06 -1.2371815e-05 1.2372966e-05 -1.8407841e-05 -597.19416 0 Loop time of 1.15961 on 1 procs for 601 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.19372763 -597.194162125 -597.194162125 Force two-norm initial, final = 0.651186 4.32014e-08 Force max component initial, final = 0.62008 3.12426e-08 Final line search alpha, max atom move = 1 3.12426e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86527 | 0.86527 | 0.86527 | 0.0 | 74.62 Neigh | 0.13094 | 0.13094 | 0.13094 | 0.0 | 11.29 Comm | 0.066187 | 0.066187 | 0.066187 | 0.0 | 5.71 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.08 Other | | 0.09607 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574541 -597.28102 -597.28102 -247.0294 143.46795 -124.61008 -759.94606 -597.28102 0 1574600 -597.28308 -597.28308 -13.216228 -9.7237114 -21.654524 -8.2704488 -597.28308 0 1574700 -597.28313 -597.28313 -6.3895345 -8.8120628 -4.1284573 -6.2280833 -597.28313 0 1574800 -597.28315 -597.28315 0.74430876 0.17715393 0.8365244 1.219248 -597.28315 0 1574900 -597.28315 -597.28315 0.00050003611 -0.0067513416 0.0066801291 0.0015713209 -597.28315 0 1575000 -597.28315 -597.28315 -0.0096221641 -0.0087992633 0.0013344321 -0.021401661 -597.28315 0 1575100 -597.28315 -597.28315 0.005507931 0.0061544214 0.0026332987 0.007736073 -597.28315 0 1575200 -597.28315 -597.28315 -0.0019887242 -0.0056318515 -0.0026255242 0.002291203 -597.28315 0 1575300 -597.28315 -597.28315 -3.1835453e-06 1.3717654e-06 -4.0099514e-05 2.9177112e-05 -597.28315 0 1575356 -597.28315 -597.28315 -2.4138788e-07 -1.0330062e-06 -4.6892316e-06 4.9980741e-06 -597.28315 0 Loop time of 1.62791 on 1 procs for 815 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.281022631 -597.283150389 -597.283150389 Force two-norm initial, final = 1.36958 1.21873e-08 Force max component initial, final = 1.28974 8.48253e-09 Final line search alpha, max atom move = 1 8.48253e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 76.10 Neigh | 0.18676 | 0.18676 | 0.18676 | 0.0 | 11.47 Comm | 0.0579 | 0.0579 | 0.0579 | 0.0 | 3.56 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.07 Other | | 0.143 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575356 -597.41616 -597.41616 -404.87007 176.56527 -191.87103 -1199.3044 -597.41616 0 1575400 -597.42104 -597.42104 -6.7645186 -10.429707 -7.6488126 -2.2150364 -597.42104 0 1575500 -597.42131 -597.42131 0.40871644 0.89084012 -2.2762864 2.6115956 -597.42131 0 1575600 -597.42131 -597.42131 3.1133612 5.9768872 3.1264329 0.23676354 -597.42131 0 1575700 -597.42131 -597.42131 -0.59918116 -0.77214699 -0.51339215 -0.51200433 -597.42131 0 1575800 -597.42131 -597.42131 -0.38551563 -0.47977238 -0.56978343 -0.10699109 -597.42131 0 1575900 -597.42131 -597.42131 -0.0023185926 -0.19680677 -0.30955406 0.49940505 -597.42131 0 1576000 -597.42131 -597.42131 -0.00089252941 -0.0010567033 -0.0012172051 -0.00040367988 -597.42131 0 1576100 -597.42131 -597.42131 -1.7032472e-05 -0.00060685335 -0.00057722665 0.0011329826 -597.42131 0 1576200 -597.42131 -597.42131 -2.0155444e-08 -4.0277601e-08 -3.2272922e-08 1.208419e-08 -597.42131 0 1576250 -597.42131 -597.42131 -3.2270629e-09 -1.1812266e-11 -5.0488774e-09 -4.620499e-09 -597.42131 0 Loop time of 1.95538 on 1 procs for 894 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.416157523 -597.421312015 -597.421312015 Force two-norm initial, final = 2.14311 3.59746e-11 Force max component initial, final = 2.03516 9.27783e-12 Final line search alpha, max atom move = 1 9.27783e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 76.23 Neigh | 0.17744 | 0.17744 | 0.17744 | 0.0 | 9.07 Comm | 0.091289 | 0.091289 | 0.091289 | 0.0 | 4.67 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.07 Other | | 0.1943 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576250 -597.5975 -597.5975 -531.54862 247.68089 -258.80742 -1583.5193 -597.5975 0 1576300 -597.60621 -597.60621 -51.48507 71.662956 -146.73149 -79.386673 -597.60621 0 1576400 -597.60657 -597.60657 6.737859 37.501101 0.2047408 -17.492265 -597.60657 0 1576500 -597.60661 -597.60661 -0.23262349 -0.28593376 0.022764432 -0.43470115 -597.60661 0 1576600 -597.60661 -597.60661 0.93368225 1.6571012 1.1403577 0.0035878945 -597.60661 0 1576700 -597.60661 -597.60661 -0.13235949 -0.31306703 -0.18120984 0.0971984 -597.60661 0 1576800 -597.60661 -597.60661 -0.027297641 0.020916561 -0.029849722 -0.072959763 -597.60661 0 1576900 -597.60661 -597.60661 0.00023215713 0.00018799899 0.00058905399 -8.0581589e-05 -597.60661 0 1577000 -597.60661 -597.60661 -2.107577e-05 -4.6609561e-06 -3.8841148e-05 -1.9725205e-05 -597.60661 0 1577016 -597.60661 -597.60661 -6.2959972e-07 -2.0285605e-06 6.1494693e-07 -4.7518559e-07 -597.60661 0 Loop time of 1.53688 on 1 procs for 766 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.597497221 -597.606609448 -597.606609448 Force two-norm initial, final = 2.83422 4.31799e-09 Force max component initial, final = 2.68666 3.44073e-09 Final line search alpha, max atom move = 1 3.44073e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 67.25 Neigh | 0.27823 | 0.27823 | 0.27823 | 0.0 | 18.10 Comm | 0.057908 | 0.057908 | 0.057908 | 0.0 | 3.77 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.1658 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 204 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577016 -597.82083 -597.82083 -651.39549 295.23179 -338.77401 -1910.6442 -597.82083 0 1577100 -597.83412 -597.83412 123.14162 -38.036447 280.42206 127.03925 -597.83412 0 1577200 -597.83435 -597.83435 -2.7280243 -1.4989511 0.75479023 -7.4399119 -597.83435 0 1577300 -597.83436 -597.83436 0.5518341 -1.3234382 0.49482404 2.4841164 -597.83436 0 1577400 -597.83436 -597.83436 0.052015761 -0.31797626 0.44175259 0.032270953 -597.83436 0 1577500 -597.83436 -597.83436 -0.19797604 0.099741288 -0.38890911 -0.30476029 -597.83436 0 1577600 -597.83436 -597.83436 -0.041179416 0.058345724 -0.092626413 -0.08925756 -597.83436 0 1577700 -597.83436 -597.83436 -0.032789772 -0.12999069 -0.01904128 0.050662652 -597.83436 0 1577800 -597.83436 -597.83436 -0.0066914242 -0.060017229 -0.0090063105 0.048949267 -597.83436 0 1577900 -597.83436 -597.83436 0.0011337075 0.0038810677 -0.00079309449 0.00031314935 -597.83436 0 1578000 -597.83436 -597.83436 -2.5724207e-05 -8.5251139e-06 -4.8390204e-05 -2.0257303e-05 -597.83436 0 1578017 -597.83436 -597.83436 -6.2757047e-06 2.5659825e-07 -6.2842151e-06 -1.2799497e-05 -597.83436 0 Loop time of 2.04552 on 1 procs for 1001 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.820825329 -597.83435794 -597.83435794 Force two-norm initial, final = 3.42626 3.18669e-08 Force max component initial, final = 3.24089 2.17115e-08 Final line search alpha, max atom move = 1 2.17115e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5245 | 1.5245 | 1.5245 | 0.0 | 74.53 Neigh | 0.24176 | 0.24176 | 0.24176 | 0.0 | 11.82 Comm | 0.087458 | 0.087458 | 0.087458 | 0.0 | 4.28 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.07 Other | | 0.19 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 Neighbor list builds = 186 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578017 -598.0776 -598.0776 -738.18135 347.42912 -407.67812 -2154.295 -598.0776 0 1578100 -598.09473 -598.09473 -44.536888 -25.085003 -99.222341 -9.3033191 -598.09473 0 1578200 -598.0951 -598.0951 -3.1726812 -5.7806385 3.9116085 -7.6490137 -598.0951 0 1578300 -598.0951 -598.0951 0.1561768 0.24204447 -0.037469085 0.26395501 -598.0951 0 1578400 -598.0951 -598.0951 0.27276124 0.056797936 -0.055674172 0.81715996 -598.0951 0 1578500 -598.0951 -598.0951 0.021980025 -0.23089533 0.02836807 0.26846734 -598.0951 0 1578600 -598.0951 -598.0951 -0.090053703 -0.029369462 -0.069655773 -0.17113588 -598.0951 0 1578700 -598.0951 -598.0951 0.014795767 0.072778086 -0.040769658 0.012378874 -598.0951 0 1578789 -598.0951 -598.0951 0.0040589348 0.00025728577 0.0035616367 0.0083578818 -598.0951 0 Loop time of 1.90348 on 1 procs for 772 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.077597776 -598.095103735 -598.095103735 Force two-norm initial, final = 3.87405 1.62552e-05 Force max component initial, final = 3.6531 1.41733e-05 Final line search alpha, max atom move = 1 1.41733e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 77.04 Neigh | 0.23458 | 0.23458 | 0.23458 | 0.0 | 12.32 Comm | 0.058752 | 0.058752 | 0.058752 | 0.0 | 3.09 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.06 Other | | 0.1423 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578789 -598.35205 -598.35205 -758.60738 409.5011 -455.92779 -2229.3955 -598.35205 0 1578800 -598.36738 -598.36738 -187.81327 173.51094 338.12798 -1075.0787 -598.36738 0 1578900 -598.37102 -598.37102 -76.711976 17.902671 -161.19804 -86.840558 -598.37102 0 1579000 -598.37125 -598.37125 0.18637218 1.764636 -5.7435053 4.5379859 -598.37125 0 1579100 -598.37126 -598.37126 -0.12055545 -0.29818208 0.10197468 -0.16545893 -598.37126 0 1579200 -598.37126 -598.37126 -0.19234253 0.30316724 0.032763101 -0.91295794 -598.37126 0 1579300 -598.37126 -598.37126 -0.00031291803 0.02059502 -0.015847447 -0.0056863268 -598.37126 0 1579400 -598.37126 -598.37126 -3.5992576e-05 -7.8721542e-05 3.4072719e-05 -6.3328904e-05 -598.37126 0 1579500 -598.37126 -598.37126 -2.3339783e-07 -3.9040668e-07 6.1397315e-08 -3.7118414e-07 -598.37126 0 1579541 -598.37126 -598.37126 1.8351992e-07 4.5312296e-07 -1.8596015e-07 2.8339694e-07 -598.37126 0 Loop time of 1.65092 on 1 procs for 752 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.352054741 -598.37126171 -598.37126171 Force two-norm initial, final = 4.03536 9.60359e-10 Force max component initial, final = 3.7792 7.67756e-10 Final line search alpha, max atom move = 1 7.67756e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 68.41 Neigh | 0.28423 | 0.28423 | 0.28423 | 0.0 | 17.22 Comm | 0.08015 | 0.08015 | 0.08015 | 0.0 | 4.85 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.02 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.10 Other | | 0.1552 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 239 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579541 -598.61464 -598.61464 -712.48706 445.02508 -496.92868 -2085.5576 -598.61464 0 1579600 -598.63113 -598.63113 -80.252577 31.444201 -277.93637 5.7344416 -598.63113 0 1579700 -598.63169 -598.63169 18.547894 51.835132 2.9492556 0.85929524 -598.63169 0 1579800 -598.6317 -598.6317 -0.0049838471 -0.006210042 0.2390391 -0.24778059 -598.6317 0 1579900 -598.6317 -598.6317 -0.2271361 -0.24085635 -0.3333805 -0.10717146 -598.6317 0 1580000 -598.6317 -598.6317 -0.22976279 -0.28703925 -0.35369663 -0.048552512 -598.6317 0 1580100 -598.6317 -598.6317 0.26152389 0.297927 0.24888985 0.23775482 -598.6317 0 1580200 -598.6317 -598.6317 -0.1616513 -0.40622086 -0.20792281 0.12918976 -598.6317 0 1580300 -598.6317 -598.6317 -0.026741926 -0.073011708 -0.023356822 0.016142751 -598.6317 0 1580400 -598.6317 -598.6317 -0.026881103 -0.019993714 0.017324956 -0.077974551 -598.6317 0 1580500 -598.6317 -598.6317 -0.030034592 -0.067142849 0.027567037 -0.050527965 -598.6317 0 1580600 -598.6317 -598.6317 -0.0011759809 0.0087166618 0.007280422 -0.019525026 -598.6317 0 1580700 -598.6317 -598.6317 0.0034298614 0.0020385056 0.0077526002 0.00049847851 -598.6317 0 1580800 -598.6317 -598.6317 4.3653865e-06 2.0835393e-06 9.2939436e-06 1.7186765e-06 -598.6317 0 1580833 -598.6317 -598.6317 -1.1520381e-05 -3.4272251e-05 2.0379017e-05 -2.0667908e-05 -598.6317 0 Loop time of 2.60782 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.61464109 -598.631699859 -598.631699859 Force two-norm initial, final = 3.81993 7.63099e-08 Force max component initial, final = 3.53419 5.80502e-08 Final line search alpha, max atom move = 1 5.80502e-08 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9711 | 1.9711 | 1.9711 | 0.0 | 75.59 Neigh | 0.24174 | 0.24174 | 0.24174 | 0.0 | 9.27 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 4.56 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.02 Modify | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.10 Other | | 0.2729 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580833 -598.82144 -598.82144 -550.16073 466.22066 -504.69358 -1612.0093 -598.82144 0 1580900 -598.83146 -598.83146 -6.7517554 1.1454955 -19.919605 -1.4811572 -598.83146 0 1581000 -598.83166 -598.83166 -1.2614261 -17.05774 -1.4036919 14.677153 -598.83166 0 1581100 -598.83166 -598.83166 -3.4231496 0.057524924 -7.6158997 -2.711074 -598.83166 0 1581200 -598.83166 -598.83166 0.03063418 -0.41403803 0.076763834 0.42917673 -598.83166 0 1581300 -598.83166 -598.83166 0.0044387807 -0.022132568 0.035231285 0.00021762561 -598.83166 0 1581400 -598.83166 -598.83166 0.0011666186 0.0016254533 0.0035159471 -0.0016415445 -598.83166 0 1581500 -598.83166 -598.83166 0.00034281948 0.0032061314 -0.00064797797 -0.001529695 -598.83166 0 1581600 -598.83166 -598.83166 -5.2692435e-05 0.00042383271 -0.00048573285 -9.6177157e-05 -598.83166 0 1581700 -598.83166 -598.83166 1.5855178e-08 7.6230615e-08 -1.6382814e-07 1.3516306e-07 -598.83166 0 1581800 -598.83166 -598.83166 1.3531525e-08 1.8664519e-08 -1.4869659e-08 3.6799716e-08 -598.83166 0 1581816 -598.83166 -598.83166 1.1253232e-09 2.1552064e-08 -1.8387414e-08 2.1131974e-10 -598.83166 0 Loop time of 2.45664 on 1 procs for 983 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.821442653 -598.831663959 -598.831663959 Force two-norm initial, final = 3.05181 4.95398e-11 Force max component initial, final = 2.73088 3.6496e-11 Final line search alpha, max atom move = 1 3.6496e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 69.65 Neigh | 0.40169 | 0.40169 | 0.40169 | 0.0 | 16.35 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 4.73 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.02 Modify | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.07 Other | | 0.2254 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581816 -598.91653 -598.91653 -237.98247 476.59143 -461.33121 -729.20762 -598.91653 0 1581900 -598.91864 -598.91864 -11.204728 17.164143 -29.739624 -21.038704 -598.91864 0 1582000 -598.91869 -598.91869 -2.7056207 -3.7412209 -3.0196022 -1.3560389 -598.91869 0 1582100 -598.91869 -598.91869 -0.6639277 -0.95750415 -0.51498605 -0.51929291 -598.91869 0 1582200 -598.91869 -598.91869 0.32955632 0.63866458 0.18743761 0.16256676 -598.91869 0 1582266 -598.91869 -598.91869 0.0042975573 -0.0067523854 0.018949989 0.00069506793 -598.91869 0 Loop time of 0.842792 on 1 procs for 450 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.916533696 -598.918685974 -598.918685974 Force two-norm initial, final = 1.70049 7.76416e-05 Force max component initial, final = 1.23506 3.20967e-05 Final line search alpha, max atom move = 1 3.20967e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59513 | 0.59513 | 0.59513 | 0.0 | 70.61 Neigh | 0.13185 | 0.13185 | 0.13185 | 0.0 | 15.64 Comm | 0.0394 | 0.0394 | 0.0394 | 0.0 | 4.67 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.0754 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582266 -598.85294 -598.85294 192.36691 439.0528 -376.84258 514.89052 -598.85294 0 1582300 -598.8539 -598.8539 -32.500258 -67.129061 -12.580745 -17.790968 -598.8539 0 1582400 -598.85397 -598.85397 2.3727696 -1.6720044 5.2381896 3.5521237 -598.85397 0 1582500 -598.85397 -598.85397 0.96696773 1.5924373 0.79872718 0.50973875 -598.85397 0 1582600 -598.85397 -598.85397 0.1488332 0.22926164 0.13787195 0.079365992 -598.85397 0 1582700 -598.85397 -598.85397 -0.05711818 -0.031266025 -0.098596585 -0.041491931 -598.85397 0 1582800 -598.85397 -598.85397 -0.0016556385 -0.0074749221 -0.0038298341 0.0063378407 -598.85397 0 1582900 -598.85397 -598.85397 1.2205444e-05 -5.5042373e-05 4.1214811e-05 5.0443892e-05 -598.85397 0 1583000 -598.85397 -598.85397 -8.2827429e-06 -1.4790393e-05 -1.5261798e-05 5.2039629e-06 -598.85397 0 1583074 -598.85397 -598.85397 -1.7579365e-07 -2.3052839e-07 -2.0288411e-07 -9.3968436e-08 -598.85397 0 Loop time of 1.30039 on 1 procs for 808 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.852943732 -598.853969908 -598.853969908 Force two-norm initial, final = 1.33154 5.4522e-10 Force max component initial, final = 0.871991 3.90403e-10 Final line search alpha, max atom move = 1 3.90403e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 80.03 Neigh | 0.073422 | 0.073422 | 0.073422 | 0.0 | 5.65 Comm | 0.054691 | 0.054691 | 0.054691 | 0.0 | 4.21 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.03 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.09 Other | | 0.13 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583074 -598.62352 -598.62352 681.6595 369.51893 -233.26261 1908.7222 -598.62352 0 1583100 -598.63453 -598.63453 -47.87222 328.4009 -469.43719 -2.5803637 -598.63453 0 1583200 -598.6359 -598.6359 3.4500422 -3.7872654 9.9685007 4.1688915 -598.6359 0 1583300 -598.63595 -598.63595 -0.7676647 -1.7589356 0.29535038 -0.83940886 -598.63595 0 1583400 -598.63595 -598.63595 0.024578033 -0.70508574 0.56855376 0.21026608 -598.63595 0 1583500 -598.63595 -598.63595 0.010243507 0.0091681675 -0.040539055 0.062101409 -598.63595 0 1583600 -598.63595 -598.63595 1.0001971e-05 -0.0038021384 0.00043463111 0.0033975132 -598.63595 0 1583700 -598.63595 -598.63595 -0.00039682743 -0.00024276694 -0.0006548422 -0.00029287316 -598.63595 0 1583784 -598.63595 -598.63595 -7.436848e-08 -1.3637877e-07 4.8091761e-09 -9.153585e-08 -598.63595 0 Loop time of 1.33306 on 1 procs for 710 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.6235208 -598.635950141 -598.635950141 Force two-norm initial, final = 3.42104 1.43291e-08 Force max component initial, final = 3.23274 3.07474e-09 Final line search alpha, max atom move = 1 3.07474e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93515 | 0.93515 | 0.93515 | 0.0 | 70.15 Neigh | 0.21336 | 0.21336 | 0.21336 | 0.0 | 16.01 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 4.57 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.09 Other | | 0.122 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583784 -598.27126 -598.27126 1063.8123 233.43475 -107.09865 3065.1007 -598.27126 0 1583800 -598.2974 -598.2974 -480.09608 -870.60836 -205.39488 -364.285 -598.2974 0 1583900 -598.30168 -598.30168 -48.94411 -10.170214 -77.57063 -59.091484 -598.30168 0 1584000 -598.30183 -598.30183 -1.7385075 -1.747459 3.20416 -6.6722235 -598.30183 0 1584100 -598.30184 -598.30184 -2.7823993 0.20094387 2.3689396 -10.917082 -598.30184 0 1584200 -598.30184 -598.30184 -0.045420807 -0.83461383 0.40168934 0.29666207 -598.30184 0 1584300 -598.30184 -598.30184 0.00091038341 -0.012294623 0.019150707 -0.0041249334 -598.30184 0 1584400 -598.30184 -598.30184 8.4326323e-05 0.00020457336 2.5856349e-05 2.2549262e-05 -598.30184 0 1584500 -598.30184 -598.30184 6.1266569e-07 5.8387614e-07 6.3280992e-07 6.21311e-07 -598.30184 0 1584600 -598.30184 -598.30184 -9.9816596e-08 -1.1288793e-07 -2.1199853e-07 2.5436673e-08 -598.30184 0 1584660 -598.30184 -598.30184 -3.5652625e-08 -3.0298923e-08 -5.2186666e-08 -2.4472286e-08 -598.30184 0 Loop time of 1.66414 on 1 procs for 876 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.27125876 -598.301840742 -598.301840742 Force two-norm initial, final = 5.38177 1.1573e-10 Force max component initial, final = 5.19255 8.84438e-11 Final line search alpha, max atom move = 1 8.84438e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2435 | 1.2435 | 1.2435 | 0.0 | 74.72 Neigh | 0.20029 | 0.20029 | 0.20029 | 0.0 | 12.04 Comm | 0.070966 | 0.070966 | 0.070966 | 0.0 | 4.26 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.03 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.09 Other | | 0.1474 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584660 -597.86142 -597.86142 1281.1052 69.733933 -5.5513728 3779.133 -597.86142 0 1584700 -597.90373 -597.90373 76.715496 120.43357 42.961904 66.751018 -597.90373 0 1584800 -597.90596 -597.90596 71.653033 116.147 45.354544 53.457556 -597.90596 0 1584900 -597.90603 -597.90603 -2.0238916 -0.30700569 1.2899514 -7.0546205 -597.90603 0 1585000 -597.90603 -597.90603 0.032212752 -0.032290093 0.36954515 -0.2406168 -597.90603 0 1585077 -597.90603 -597.90603 0.062896313 -0.00092077196 0.028784638 0.16082507 -597.90603 0 Loop time of 0.876216 on 1 procs for 417 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.861423822 -597.906031721 -597.906031721 Force two-norm initial, final = 6.6137 0.000297428 Force max component initial, final = 6.40471 0.000272537 Final line search alpha, max atom move = 1 0.000272537 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55909 | 0.55909 | 0.55909 | 0.0 | 63.81 Neigh | 0.19905 | 0.19905 | 0.19905 | 0.0 | 22.72 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 4.94 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Other | | 0.07387 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585077 -597.4471 -597.4471 1354.9276 -53.649683 62.968824 4055.4637 -597.4471 0 1585100 -597.49169 -597.49169 -70.75783 -55.509193 -38.858358 -117.90594 -597.49169 0 1585200 -597.49622 -597.49622 29.000815 -6.6041179 7.9695616 85.637002 -597.49622 0 1585300 -597.49671 -597.49671 5.9965246 -14.572203 14.07513 18.486647 -597.49671 0 1585400 -597.49673 -597.49673 3.464047 9.0648945 -5.8228247 7.1500714 -597.49673 0 1585500 -597.49673 -597.49673 0.17898978 0.19327069 0.40155601 -0.057857347 -597.49673 0 1585533 -597.49673 -597.49673 -0.062057543 -0.050432611 -0.012452129 -0.12328789 -597.49673 0 Loop time of 0.954708 on 1 procs for 456 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.4470981 -597.496726744 -597.496726744 Force two-norm initial, final = 7.09392 0.000259082 Force max component initial, final = 6.87634 0.00020903 Final line search alpha, max atom move = 1 0.00020903 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59067 | 0.59067 | 0.59067 | 0.0 | 61.87 Neigh | 0.23439 | 0.23439 | 0.23439 | 0.0 | 24.55 Comm | 0.049947 | 0.049947 | 0.049947 | 0.0 | 5.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.10 Other | | 0.07858 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 225 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585533 -597.05904 -597.05904 1312.4295 -130.9732 92.904465 3975.3572 -597.05904 0 1585600 -597.10462 -597.10462 6.8426365 125.86046 -113.5215 8.1889467 -597.10462 0 1585700 -597.10579 -597.10579 -6.5753227 -6.0888045 -4.8912445 -8.7459191 -597.10579 0 1585800 -597.10584 -597.10584 -0.86721953 -6.9248106 2.6247177 1.6984343 -597.10584 0 1585900 -597.10584 -597.10584 5.2491145 8.9134079 -1.4682745 8.30221 -597.10584 0 1586000 -597.10585 -597.10585 0.55614943 -0.02055235 0.18755519 1.5014455 -597.10585 0 1586100 -597.10585 -597.10585 -0.1932778 -0.17855833 0.042810858 -0.44408593 -597.10585 0 1586200 -597.10585 -597.10585 0.0053913798 -0.0029139742 0.0048043748 0.014283739 -597.10585 0 1586300 -597.10585 -597.10585 -0.00016282254 -0.00010609727 -0.00022088074 -0.0001614896 -597.10585 0 1586378 -597.10585 -597.10585 2.3552493e-08 7.2836271e-08 1.0158722e-07 -1.0376601e-07 -597.10585 0 Loop time of 1.80863 on 1 procs for 845 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.05903503 -597.105845236 -597.105845236 Force two-norm initial, final = 6.95503 2.76194e-10 Force max component initial, final = 6.74405 1.76027e-10 Final line search alpha, max atom move = 1 1.76027e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 71.54 Neigh | 0.26657 | 0.26657 | 0.26657 | 0.0 | 14.74 Comm | 0.097363 | 0.097363 | 0.097363 | 0.0 | 5.38 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.08 Other | | 0.1491 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 263 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586378 -596.71189 -596.71189 1207.1272 -180.38906 102.26444 3699.5062 -596.71189 0 1586400 -596.74721 -596.74721 -6.1536106 1.0381375 -11.238239 -8.2607306 -596.74721 0 1586500 -596.75178 -596.75178 -1.8283133 -5.7070661 -7.9408046 8.1629309 -596.75178 0 1586600 -596.7518 -596.7518 2.3475623 3.6074103 1.2517379 2.1835387 -596.7518 0 1586700 -596.75181 -596.75181 -1.1280983 -1.0108382 -0.47824052 -1.895216 -596.75181 0 1586800 -596.75181 -596.75181 -0.053542872 0.89452562 0.03934757 -1.0945018 -596.75181 0 1586900 -596.75181 -596.75181 0.11095039 0.086462004 -0.037835632 0.28422479 -596.75181 0 1587000 -596.75181 -596.75181 -0.092618188 -0.28703286 0.13981095 -0.13063265 -596.75181 0 1587100 -596.75181 -596.75181 -0.013111971 -0.018991619 -0.015176367 -0.0051679276 -596.75181 0 1587200 -596.75181 -596.75181 0.026188347 0.012097879 0.057129702 0.00933746 -596.75181 0 1587300 -596.75181 -596.75181 -0.0005606485 0.0056146438 0.00053749671 -0.007834086 -596.75181 0 Loop time of 1.70984 on 1 procs for 922 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.71189393 -596.751807133 -596.751807133 Force two-norm initial, final = 6.47241 2.02681e-05 Force max component initial, final = 6.27937 1.32968e-05 Final line search alpha, max atom move = 1 1.32968e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 75.55 Neigh | 0.17373 | 0.17373 | 0.17373 | 0.0 | 10.16 Comm | 0.074492 | 0.074492 | 0.074492 | 0.0 | 4.36 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.10 Other | | 0.1678 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587300 -596.41302 -596.41302 1045.2755 -207.16575 103.92323 3239.0689 -596.41302 0 1587400 -596.44379 -596.44379 -58.951267 -169.73458 -133.80828 126.68905 -596.44379 0 1587500 -596.44396 -596.44396 -6.4672178 -3.1698377 -7.0419874 -9.1898283 -596.44396 0 1587600 -596.44397 -596.44397 4.1168104 2.2085231 3.1596688 6.9822393 -596.44397 0 1587700 -596.44397 -596.44397 0.17773527 0.25069516 0.11465156 0.16785908 -596.44397 0 1587800 -596.44397 -596.44397 -0.090964664 -0.21170244 -0.25315774 0.19196619 -596.44397 0 1587900 -596.44397 -596.44397 -0.046931979 -0.064335752 -0.060706508 -0.015753676 -596.44397 0 1588000 -596.44397 -596.44397 0.014281465 -0.1281771 0.18692747 -0.015905972 -596.44397 0 1588100 -596.44397 -596.44397 -0.0020694783 0.00083047588 -0.00931696 0.0022780492 -596.44397 0 1588129 -596.44397 -596.44397 0.00096347615 -0.0010750521 0.0014253617 0.0025401189 -596.44397 0 Loop time of 1.47048 on 1 procs for 829 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.413020841 -596.443970664 -596.443970664 Force two-norm initial, final = 5.67329 1.01276e-05 Force max component initial, final = 5.50064 4.31361e-06 Final line search alpha, max atom move = 1 4.31361e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 72.21 Neigh | 0.21141 | 0.21141 | 0.21141 | 0.0 | 14.38 Comm | 0.066229 | 0.066229 | 0.066229 | 0.0 | 4.50 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.09 Other | | 0.1292 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51980 ave 51980 max 51980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51980 Ave neighs/atom = 448.103 Neighbor list builds = 204 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588129 -596.16208 -596.16208 872.40513 -214.56808 80.046704 2751.7368 -596.16208 0 1588200 -596.18404 -596.18404 -26.147505 -36.473168 -32.775663 -9.1936846 -596.18404 0 1588300 -596.18458 -596.18458 2.1402271 0.76182035 -8.5810488 14.23991 -596.18458 0 1588400 -596.18459 -596.18459 -1.0441251 -1.2980887 1.2079215 -3.042208 -596.18459 0 1588500 -596.18459 -596.18459 -0.59893683 -1.5342311 -0.44981089 0.18723146 -596.18459 0 1588600 -596.18459 -596.18459 -0.0035857303 -0.002825988 -0.034183526 0.026252323 -596.18459 0 1588700 -596.18459 -596.18459 6.4784321e-05 -0.00055108038 0.00026168186 0.00048375148 -596.18459 0 1588800 -596.18459 -596.18459 1.6413252e-06 1.7080914e-06 -5.3708053e-07 3.7529648e-06 -596.18459 0 1588900 -596.18459 -596.18459 -9.8329519e-09 -1.0320538e-07 -2.1036957e-07 2.840761e-07 -596.18459 0 1589000 -596.18459 -596.18459 3.8160057e-07 3.4956127e-07 2.6959903e-07 5.2564142e-07 -596.18459 0 1589100 -596.18459 -596.18459 2.0840628e-07 2.3309557e-07 1.5732912e-07 2.3479415e-07 -596.18459 0 1589158 -596.18459 -596.18459 -3.6384112e-08 -2.9510781e-08 -5.2565519e-08 -2.7076035e-08 -596.18459 0 Loop time of 1.87892 on 1 procs for 1029 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.162082565 -596.184588381 -596.184588381 Force two-norm initial, final = 4.82322 1.28522e-10 Force max component initial, final = 4.67515 8.93391e-11 Final line search alpha, max atom move = 1 8.93391e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 75.56 Neigh | 0.19868 | 0.19868 | 0.19868 | 0.0 | 10.57 Comm | 0.092466 | 0.092466 | 0.092466 | 0.0 | 4.92 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.02 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.09 Other | | 0.1659 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 194 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589158 -595.95837 -595.95837 703.95516 -200.85093 71.477683 2241.2387 -595.95837 0 1589200 -595.97246 -595.97246 -62.405609 -113.24981 -69.797838 -4.1691796 -595.97246 0 1589300 -595.9735 -595.9735 -5.5293722 -21.065492 12.407003 -7.9296284 -595.9735 0 1589400 -595.97354 -595.97354 -2.5103755 -4.398796 -5.8484747 2.7161442 -595.97354 0 1589500 -595.97354 -595.97354 0.24845508 2.0417697 -6.4196892 5.1232847 -595.97354 0 1589600 -595.97354 -595.97354 -0.083665374 -0.08844144 -0.099072493 -0.063482187 -595.97354 0 1589700 -595.97354 -595.97354 -0.14314946 -0.13916394 -0.40229312 0.11200867 -595.97354 0 1589800 -595.97354 -595.97354 0.19230045 0.30097192 -0.018560827 0.29449025 -595.97354 0 1589900 -595.97354 -595.97354 -0.022101682 -0.042878077 -0.087498556 0.064071585 -595.97354 0 1589952 -595.97354 -595.97354 -0.082841496 -0.10354917 -0.031353545 -0.11362177 -595.97354 0 Loop time of 1.58514 on 1 procs for 794 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.958373498 -595.973539042 -595.973539042 Force two-norm initial, final = 3.93263 0.00028427 Force max component initial, final = 3.80931 0.000193116 Final line search alpha, max atom move = 1 0.000193116 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 73.70 Neigh | 0.22859 | 0.22859 | 0.22859 | 0.0 | 14.42 Comm | 0.071257 | 0.071257 | 0.071257 | 0.0 | 4.50 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.06 Other | | 0.1157 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589952 -595.80025 -595.80025 556.56685 -149.21828 64.56242 1754.3564 -595.80025 0 1590000 -595.80923 -595.80923 -83.13026 -73.557812 -55.596658 -120.23631 -595.80923 0 1590100 -595.80959 -595.80959 2.2177463 5.4046638 1.7239532 -0.47537803 -595.80959 0 1590200 -595.8096 -595.8096 -1.5154945 -0.59493944 -0.93734488 -3.0141992 -595.8096 0 1590300 -595.8096 -595.8096 -0.18390852 0.20276397 -2.0091131 1.2546236 -595.8096 0 1590400 -595.8096 -595.8096 -0.15986731 -0.1056805 -0.25411403 -0.1198074 -595.8096 0 1590500 -595.8096 -595.8096 -3.1100006e-05 -1.1225925e-05 -0.00021510556 0.00013303146 -595.8096 0 1590600 -595.8096 -595.8096 1.0287999e-06 7.9606099e-06 -2.5998426e-05 2.1124216e-05 -595.8096 0 1590700 -595.8096 -595.8096 -1.2632605e-07 -2.7905248e-07 4.9242593e-08 -1.4916825e-07 -595.8096 0 1590800 -595.8096 -595.8096 4.5825656e-09 -1.6611203e-09 5.4499138e-09 9.9589033e-09 -595.8096 0 1590846 -595.8096 -595.8096 4.6966734e-09 2.7296304e-09 5.0375237e-09 6.3228662e-09 -595.8096 0 Loop time of 2.30909 on 1 procs for 894 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.800250651 -595.809596493 -595.809596493 Force two-norm initial, final = 3.07657 2.14069e-11 Force max component initial, final = 2.98275 1.07502e-11 Final line search alpha, max atom move = 1 1.07502e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.794 | 1.794 | 1.794 | 0.0 | 77.70 Neigh | 0.19534 | 0.19534 | 0.19534 | 0.0 | 8.46 Comm | 0.093085 | 0.093085 | 0.093085 | 0.0 | 4.03 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.06 Other | | 0.2249 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 174 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590846 -595.68643 -595.68643 389.18029 -130.92469 39.821367 1258.6442 -595.68643 0 1590900 -595.69111 -595.69111 34.531573 33.047469 -1.1943906 71.741641 -595.69111 0 1591000 -595.69131 -595.69131 -2.3801828 -11.871231 -12.445427 17.17611 -595.69131 0 1591100 -595.69132 -595.69132 1.2790834 0.54984168 2.110821 1.1765876 -595.69132 0 1591200 -595.69132 -595.69132 -0.26803708 -0.33153516 -0.25582887 -0.2167472 -595.69132 0 1591300 -595.69132 -595.69132 0.11042682 0.080655124 0.074325768 0.17629956 -595.69132 0 1591400 -595.69132 -595.69132 0.010382592 0.011348741 0.024341488 -0.0045424528 -595.69132 0 1591500 -595.69132 -595.69132 0.0086660746 0.016365459 0.014791801 -0.0051590362 -595.69132 0 1591600 -595.69132 -595.69132 -0.034380357 -0.033365163 -0.034586723 -0.035189185 -595.69132 0 1591700 -595.69132 -595.69132 -5.0326523e-06 -3.1639044e-05 8.6649342e-06 7.876153e-06 -595.69132 0 1591800 -595.69132 -595.69132 -9.6176609e-08 -9.2413092e-08 -8.4482863e-08 -1.1163387e-07 -595.69132 0 1591811 -595.69132 -595.69132 9.9419807e-09 2.7294634e-08 -9.8602473e-12 2.5411679e-09 -595.69132 0 Loop time of 2.15704 on 1 procs for 965 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.686429433 -595.691321297 -595.691321297 Force two-norm initial, final = 2.21071 1.23175e-10 Force max component initial, final = 2.14051 4.64281e-11 Final line search alpha, max atom move = 1 4.64281e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5036 | 1.5036 | 1.5036 | 0.0 | 69.70 Neigh | 0.38584 | 0.38584 | 0.38584 | 0.0 | 17.89 Comm | 0.067782 | 0.067782 | 0.067782 | 0.0 | 3.14 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.05 Other | | 0.1984 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591811 -595.61524 -595.61524 239.58367 -89.103151 22.59469 785.25948 -595.61524 0 1591900 -595.61714 -595.61714 -11.985358 -38.020575 -35.234257 37.298758 -595.61714 0 1592000 -595.61717 -595.61717 -4.0726693 -7.4924137 -5.0608859 0.33529177 -595.61717 0 1592100 -595.61717 -595.61717 -1.720714 -0.076007289 -2.3190415 -2.7670933 -595.61717 0 1592200 -595.61717 -595.61717 0.16717433 -0.13074077 0.76152945 -0.12926569 -595.61717 0 1592247 -595.61717 -595.61717 -0.035640929 0.011309088 -0.063233183 -0.054998691 -595.61717 0 Loop time of 0.956719 on 1 procs for 436 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.615239799 -595.617167891 -595.617167891 Force two-norm initial, final = 1.38023 0.000173306 Force max component initial, final = 1.3357 0.000107569 Final line search alpha, max atom move = 1 0.000107569 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62097 | 0.62097 | 0.62097 | 0.0 | 64.91 Neigh | 0.21452 | 0.21452 | 0.21452 | 0.0 | 22.42 Comm | 0.042303 | 0.042303 | 0.042303 | 0.0 | 4.42 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.07793 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592247 -595.58611 -595.58611 115.07836 -14.472011 27.161775 332.54531 -595.58611 0 1592300 -595.58644 -595.58644 -21.165506 21.79279 -24.026714 -61.262592 -595.58644 0 1592400 -595.58646 -595.58646 0.6691372 -0.53330761 1.9984043 0.54231491 -595.58646 0 1592500 -595.58646 -595.58646 0.05472053 0.15526197 0.029716514 -0.020816896 -595.58646 0 1592600 -595.58646 -595.58646 0.0080935662 0.057244457 0.005209201 -0.038172959 -595.58646 0 1592700 -595.58646 -595.58646 7.7299156e-05 0.010676717 0.0073063373 -0.017751157 -595.58646 0 1592800 -595.58646 -595.58646 -1.6094548e-05 2.8130504e-05 1.4795372e-05 -9.120952e-05 -595.58646 0 1592819 -595.58646 -595.58646 5.734649e-06 8.2114483e-06 3.6825405e-06 5.3099581e-06 -595.58646 0 Loop time of 1.35758 on 1 procs for 572 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.58611397 -595.586458561 -595.586458561 Force two-norm initial, final = 0.582591 1.92923e-08 Force max component initial, final = 0.565716 1.39699e-08 Final line search alpha, max atom move = 1 1.39699e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 79.95 Neigh | 0.12174 | 0.12174 | 0.12174 | 0.0 | 8.97 Comm | 0.042131 | 0.042131 | 0.042131 | 0.0 | 3.10 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.1072 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592819 -595.59875 -595.59875 -36.293489 17.303272 -4.3052289 -121.87851 -595.59875 0 1592900 -595.5988 -595.5988 -9.8753945 -11.201136 -8.6747191 -9.7503287 -595.5988 0 1593000 -595.5988 -595.5988 0.13452958 0.23879043 0.12920576 0.035592541 -595.5988 0 1593100 -595.5988 -595.5988 -0.039142307 -0.1359211 0.13650214 -0.11800796 -595.5988 0 1593200 -595.5988 -595.5988 -0.022289737 0.032114707 0.038877894 -0.13786181 -595.5988 0 1593300 -595.5988 -595.5988 0.00056836624 0.0016912438 0.0045604294 -0.0045465744 -595.5988 0 1593400 -595.5988 -595.5988 -8.5510971e-06 1.4270697e-05 4.8522687e-05 -8.8446675e-05 -595.5988 0 1593500 -595.5988 -595.5988 -9.0349969e-07 -8.9550111e-07 -9.2393368e-07 -8.9106427e-07 -595.5988 0 1593600 -595.5988 -595.5988 -2.4117142e-08 2.7074797e-09 -1.2795201e-07 5.2893101e-08 -595.5988 0 1593670 -595.5988 -595.5988 6.3037958e-08 3.6542919e-08 1.0413461e-07 4.8436342e-08 -595.5988 0 Loop time of 1.69382 on 1 procs for 851 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.598749943 -595.598799089 -595.598799089 Force two-norm initial, final = 0.215178 2.58083e-10 Force max component initial, final = 0.207348 1.77158e-10 Final line search alpha, max atom move = 1 1.77158e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 82.57 Neigh | 0.076238 | 0.076238 | 0.076238 | 0.0 | 4.50 Comm | 0.050038 | 0.050038 | 0.050038 | 0.0 | 2.95 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.07 Other | | 0.1675 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593670 -595.65304 -595.65304 -166.89477 65.560494 -8.7218346 -557.52297 -595.65304 0 1593700 -595.65398 -595.65398 3.9635854 3.281543 0.49788253 8.1113305 -595.65398 0 1593800 -595.65407 -595.65407 0.058545294 -1.2964138 0.44042826 1.0316215 -595.65407 0 1593900 -595.65407 -595.65407 0.065046982 0.62350912 0.6448723 -1.0732405 -595.65407 0 1594000 -595.65407 -595.65407 -0.15898865 -0.45730588 0.15763265 -0.17729272 -595.65407 0 1594100 -595.65407 -595.65407 0.0016023939 0.022971362 0.1090238 -0.12718798 -595.65407 0 1594200 -595.65407 -595.65407 -0.0009752235 0.012142211 0.030273754 -0.045341635 -595.65407 0 1594300 -595.65407 -595.65407 0.005382599 -0.0025978974 -0.00041863963 0.019164334 -595.65407 0 1594400 -595.65407 -595.65407 0.083543325 0.047552987 0.09586443 0.10721256 -595.65407 0 1594500 -595.65407 -595.65407 -6.0134312e-05 -2.7975393e-05 0.00018320516 -0.00033563271 -595.65407 0 1594600 -595.65407 -595.65407 -2.3348171e-06 3.4053956e-06 1.3173368e-05 -2.3583215e-05 -595.65407 0 1594700 -595.65407 -595.65407 -7.8758039e-07 -8.4332448e-06 -5.9896822e-06 1.2060186e-05 -595.65407 0 1594716 -595.65407 -595.65407 -2.6129659e-07 1.0079827e-06 -1.3508632e-06 -4.4100926e-07 -595.65407 0 Loop time of 1.83942 on 1 procs for 1046 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.653037781 -595.654070192 -595.654070192 Force two-norm initial, final = 0.980288 3.3577e-09 Force max component initial, final = 0.948477 2.29795e-09 Final line search alpha, max atom move = 1 2.29795e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 80.58 Neigh | 0.12426 | 0.12426 | 0.12426 | 0.0 | 6.76 Comm | 0.065841 | 0.065841 | 0.065841 | 0.0 | 3.58 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.02 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.07 Other | | 0.1653 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594716 -595.74982 -595.74982 -301.00571 107.56081 -26.342929 -984.23501 -595.74982 0 1594800 -595.75302 -595.75302 -10.777546 -51.569584 -11.794203 31.031149 -595.75302 0 1594900 -595.75308 -595.75308 6.800159 3.8792607 7.1702962 9.3509202 -595.75308 0 1595000 -595.75309 -595.75309 -4.6882998 -5.6438108 -4.2313793 -4.1897092 -595.75309 0 1595100 -595.75309 -595.75309 -1.3775445 -1.6714059 -2.4379207 -0.023307026 -595.75309 0 1595200 -595.75309 -595.75309 0.00035593681 -0.00042017606 -0.0031840244 0.0046720109 -595.75309 0 1595300 -595.75309 -595.75309 7.2160142e-05 0.0002405205 -2.7190813e-05 3.1507398e-06 -595.75309 0 1595400 -595.75309 -595.75309 -3.3328851e-07 -1.0866939e-06 -3.4682216e-08 1.2151061e-07 -595.75309 0 1595500 -595.75309 -595.75309 7.3931778e-08 1.4747548e-08 5.7143197e-08 1.4990459e-07 -595.75309 0 1595544 -595.75309 -595.75309 1.4345453e-08 3.8277916e-09 2.4911907e-08 1.4296659e-08 -595.75309 0 Loop time of 1.74313 on 1 procs for 828 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.749817256 -595.75308615 -595.75308615 Force two-norm initial, final = 1.72932 5.16425e-11 Force max component initial, final = 1.67426 4.23711e-11 Final line search alpha, max atom move = 1 4.23711e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3121 | 1.3121 | 1.3121 | 0.0 | 75.27 Neigh | 0.17258 | 0.17258 | 0.17258 | 0.0 | 9.90 Comm | 0.058318 | 0.058318 | 0.058318 | 0.0 | 3.35 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.06 Other | | 0.1988 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595544 -595.89004 -595.89004 -444.64191 118.70627 -46.418733 -1406.2133 -595.89004 0 1595600 -595.89661 -595.89661 -1.1149542 167.25105 -125.51486 -45.081061 -595.89661 0 1595700 -595.89682 -595.89682 2.333557 2.4599293 1.4686729 3.0720689 -595.89682 0 1595800 -595.89683 -595.89683 -0.47322755 0.78968318 -0.44212533 -1.7672405 -595.89683 0 1595900 -595.89683 -595.89683 -0.027301778 -0.053629492 0.18776494 -0.21604078 -595.89683 0 1596000 -595.89683 -595.89683 -0.16450684 0.097146847 -0.28956498 -0.30110239 -595.89683 0 1596100 -595.89683 -595.89683 -0.039203301 -0.054248047 -0.067548982 0.0041871252 -595.89683 0 1596200 -595.89683 -595.89683 -0.12303741 -0.071393479 0.065416842 -0.3631356 -595.89683 0 1596300 -595.89683 -595.89683 0.039812398 0.054927609 0.049194893 0.015314691 -595.89683 0 1596400 -595.89683 -595.89683 0.00011874446 -0.00079257736 -2.9677737e-05 0.0011784885 -595.89683 0 1596500 -595.89683 -595.89683 1.2323651e-05 2.6166796e-05 6.3721508e-05 -5.2917351e-05 -595.89683 0 1596600 -595.89683 -595.89683 8.3821071e-08 2.1624096e-07 2.1673593e-07 -1.8151368e-07 -595.89683 0 1596658 -595.89683 -595.89683 -9.8147941e-08 -1.5808209e-06 1.7737607e-07 1.1090011e-06 -595.89683 0 Loop time of 2.70462 on 1 procs for 1114 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.890040459 -595.896827742 -595.896827742 Force two-norm initial, final = 2.46537 3.36462e-09 Force max component initial, final = 2.39171 2.68801e-09 Final line search alpha, max atom move = 1 2.68801e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1525 | 2.1525 | 2.1525 | 0.0 | 79.59 Neigh | 0.15624 | 0.15624 | 0.15624 | 0.0 | 5.78 Comm | 0.088535 | 0.088535 | 0.088535 | 0.0 | 3.27 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.02 Modify | 0.01739 | 0.01739 | 0.01739 | 0.0 | 0.64 Other | | 0.2895 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596658 -596.07538 -596.07538 -575.72852 150.31897 -64.666188 -1812.8384 -596.07538 0 1596700 -596.08623 -596.08623 37.23135 -98.142436 95.837105 113.99938 -596.08623 0 1596800 -596.08685 -596.08685 -4.2057974 18.479897 -35.016263 3.9189739 -596.08685 0 1596900 -596.0869 -596.0869 -2.4143105 -1.3303474 -3.4130894 -2.4994948 -596.0869 0 1597000 -596.0869 -596.0869 -0.22156553 0.57943671 1.7299937 -2.974127 -596.0869 0 1597100 -596.0869 -596.0869 0.032866546 0.22217079 0.35565826 -0.47922941 -596.0869 0 1597200 -596.0869 -596.0869 -0.0085792147 0.065215662 -0.048610697 -0.042342609 -596.0869 0 1597300 -596.0869 -596.0869 -0.0045605547 -0.005846457 -0.0055599002 -0.0022753069 -596.0869 0 1597400 -596.0869 -596.0869 -4.2035226e-06 -4.7287504e-06 1.5498913e-05 -2.3380731e-05 -596.0869 0 1597431 -596.0869 -596.0869 -7.0764964e-09 9.0202216e-09 1.2256156e-08 -4.2505867e-08 -596.0869 0 Loop time of 2.18743 on 1 procs for 773 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.075376827 -596.086899936 -596.086899936 Force two-norm initial, final = 3.17837 1.27446e-10 Force max component initial, final = 3.08258 7.22777e-11 Final line search alpha, max atom move = 1 7.22777e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 76.50 Neigh | 0.19023 | 0.19023 | 0.19023 | 0.0 | 8.70 Comm | 0.077071 | 0.077071 | 0.077071 | 0.0 | 3.52 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.05 Other | | 0.2452 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597431 -596.30723 -596.30723 -701.80176 168.47419 -69.505681 -2204.3738 -596.30723 0 1597500 -596.32417 -596.32417 14.922874 13.415899 15.132368 16.220356 -596.32417 0 1597600 -596.32464 -596.32464 -2.3742519 -1.7120774 -3.7343364 -1.6763419 -596.32464 0 1597700 -596.32465 -596.32465 -1.518909 -0.1253557 -3.1555052 -1.2758662 -596.32465 0 1597800 -596.32465 -596.32465 1.8748948 1.251269 -0.12205719 4.4954725 -596.32465 0 1597900 -596.32465 -596.32465 -0.13482992 -0.021950555 -0.19115681 -0.19138239 -596.32465 0 1598000 -596.32465 -596.32465 -0.29146345 -0.2704876 -0.28992606 -0.31397669 -596.32465 0 1598100 -596.32465 -596.32465 -0.065560993 -0.053466242 -0.069707382 -0.073509354 -596.32465 0 1598200 -596.32465 -596.32465 0.10593405 0.18476992 -0.12082758 0.25385981 -596.32465 0 1598300 -596.32465 -596.32465 0.0033585778 0.0041850915 0.015721118 -0.0098304755 -596.32465 0 1598400 -596.32465 -596.32465 0.00012837221 -4.8760008e-05 0.00019247747 0.00024139918 -596.32465 0 1598500 -596.32465 -596.32465 1.6788639e-06 3.076344e-06 4.3059942e-06 -2.3457463e-06 -596.32465 0 1598512 -596.32465 -596.32465 4.2999577e-07 -3.3834285e-06 2.8351601e-06 1.8382557e-06 -596.32465 0 Loop time of 2.90832 on 1 procs for 1081 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.307227117 -596.324648608 -596.324648608 Force two-norm initial, final = 3.8628 8.91433e-09 Force max component initial, final = 3.74723 5.74917e-09 Final line search alpha, max atom move = 1 5.74917e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1931 | 2.1931 | 2.1931 | 0.0 | 75.41 Neigh | 0.30977 | 0.30977 | 0.30977 | 0.0 | 10.65 Comm | 0.15628 | 0.15628 | 0.15628 | 0.0 | 5.37 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.02 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.06 Other | | 0.2469 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 179 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598512 -596.58669 -596.58669 -823.73524 173.02102 -79.540373 -2564.6864 -596.58669 0 1598600 -596.61068 -596.61068 -9.7690486 8.5876592 33.072849 -70.967654 -596.61068 0 1598700 -596.61098 -596.61098 -1.9569374 -2.6700725 -5.7692311 2.5684915 -596.61098 0 1598800 -596.61098 -596.61098 0.21318469 1.0504172 -0.95865218 0.54778905 -596.61098 0 1598900 -596.61098 -596.61098 0.29435156 0.11185934 0.46386839 0.30732694 -596.61098 0 1599000 -596.61099 -596.61099 0.055684654 -0.11521333 -0.060715821 0.34298312 -596.61099 0 1599100 -596.61099 -596.61099 0.36174993 0.21163999 0.40517097 0.46843881 -596.61099 0 1599200 -596.61099 -596.61099 0.14136866 0.36408551 0.1426199 -0.082599432 -596.61099 0 1599300 -596.61099 -596.61099 0.0016236154 -0.0032065976 0.020799755 -0.012722312 -596.61099 0 1599400 -596.61099 -596.61099 0.0050721028 0.01208736 -0.013265572 0.016394521 -596.61099 0 1599500 -596.61099 -596.61099 -0.016797878 -0.01157024 -0.014533056 -0.024290337 -596.61099 0 1599600 -596.61099 -596.61099 2.311995e-05 0.00022131697 -2.7183812e-06 -0.00014923874 -596.61099 0 1599625 -596.61099 -596.61099 -0.0001496651 -0.00019177658 0.00014175636 -0.00039897507 -596.61099 0 Loop time of 2.98039 on 1 procs for 1113 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.586688941 -596.610985532 -596.610985532 Force two-norm initial, final = 4.49269 1.65941e-06 Force max component initial, final = 4.35813 6.77978e-07 Final line search alpha, max atom move = 1 6.77978e-07 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3519 | 2.3519 | 2.3519 | 0.0 | 78.91 Neigh | 0.25651 | 0.25651 | 0.25651 | 0.0 | 8.61 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 4.16 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Modify | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.07 Other | | 0.2454 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 216 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599625 -596.91334 -596.91334 -936.71119 165.67144 -84.835409 -2890.9696 -596.91334 0 1599700 -596.94424 -596.94424 -151.8438 -67.087916 -217.9297 -170.51379 -596.94424 0 1599800 -596.94492 -596.94492 -50.230216 -97.86119 -22.748649 -30.080808 -596.94492 0 1599900 -596.94494 -596.94494 -1.8883989 -1.1958543 -2.3002485 -2.1690939 -596.94494 0 1600000 -596.94494 -596.94494 0.43733164 1.3242071 0.15936238 -0.17157454 -596.94494 0 1600100 -596.94494 -596.94494 -0.18538027 0.29481417 0.34695137 -1.1979063 -596.94494 0 1600200 -596.94494 -596.94494 0.067790126 0.2306194 -0.14962123 0.12237221 -596.94494 0 1600300 -596.94494 -596.94494 -0.31174551 -0.047982101 -0.47734805 -0.40990639 -596.94494 0 1600400 -596.94494 -596.94494 0.077879169 0.28885341 0.028697435 -0.08391334 -596.94494 0 1600500 -596.94494 -596.94494 0.11659576 -0.015330429 0.32658078 0.038536934 -596.94494 0 1600597 -596.94494 -596.94494 -0.053563996 -0.018812412 -0.096680726 -0.045198851 -596.94494 0 Loop time of 2.58991 on 1 procs for 972 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.913342626 -596.944938526 -596.944938526 Force two-norm initial, final = 5.06193 0.00019808 Force max component initial, final = 4.91047 0.000164147 Final line search alpha, max atom move = 1 0.000164147 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7412 | 1.7412 | 1.7412 | 0.0 | 67.23 Neigh | 0.48215 | 0.48215 | 0.48215 | 0.0 | 18.62 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 5.49 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.06 Other | | 0.2223 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600597 -597.28244 -597.28244 -1038.9695 126.10524 -80.41425 -3162.5995 -597.28244 0 1600600 -597.28617 -597.28617 340.68279 -1209.7655 -615.60862 2847.4225 -597.28617 0 1600700 -597.32057 -597.32057 -10.321032 -37.622874 -38.682833 45.34261 -597.32057 0 1600800 -597.32075 -597.32075 0.56754814 -0.20383443 0.1060398 1.800439 -597.32075 0 1600900 -597.32076 -597.32076 -4.7654112 -4.8447351 -3.4878931 -5.9636054 -597.32076 0 1601000 -597.32076 -597.32076 -0.56344088 -0.77194193 -0.3425177 -0.575863 -597.32076 0 1601100 -597.32076 -597.32076 -0.15732274 0.070420059 0.17520009 -0.71758837 -597.32076 0 1601200 -597.32076 -597.32076 0.24624514 0.39196098 0.25221622 0.094558215 -597.32076 0 1601300 -597.32076 -597.32076 0.35525526 0.19363227 0.5850234 0.28711011 -597.32076 0 1601400 -597.32076 -597.32076 -0.0012312254 0.15054597 0.070291592 -0.22453124 -597.32076 0 1601500 -597.32076 -597.32076 0.0039724948 -0.0042305831 -0.0030771577 0.019225225 -597.32076 0 1601591 -597.32076 -597.32076 -0.0029787147 -0.01507093 -0.0029215569 0.0090563427 -597.32076 0 Loop time of 1.97013 on 1 procs for 994 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.282443933 -597.320760511 -597.320760511 Force two-norm initial, final = 5.53249 3.10242e-05 Force max component initial, final = 5.36925 2.55708e-05 Final line search alpha, max atom move = 1 2.55708e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 75.16 Neigh | 0.23727 | 0.23727 | 0.23727 | 0.0 | 12.04 Comm | 0.077008 | 0.077008 | 0.077008 | 0.0 | 3.91 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.08 Other | | 0.1732 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 179 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601591 -597.68173 -597.68173 -1097.7676 67.319688 -63.180606 -3297.4418 -597.68173 0 1601600 -597.71371 -597.71371 -1756.6712 -2358.0139 -494.66365 -2417.3361 -597.71371 0 1601700 -597.7239 -597.7239 -18.364541 -41.232949 -18.565065 4.7043901 -597.7239 0 1601800 -597.72424 -597.72424 -9.554781 -7.3620148 -34.054164 12.751836 -597.72424 0 1601900 -597.72427 -597.72427 -8.0783766 -8.8167281 3.3886502 -18.807052 -597.72427 0 1602000 -597.72427 -597.72427 -0.81149383 -2.5491351 0.92338734 -0.80873379 -597.72427 0 1602100 -597.72427 -597.72427 0.43914616 -0.10795538 0.39768045 1.0277134 -597.72427 0 1602200 -597.72427 -597.72427 0.048346004 0.017539432 0.058508101 0.068990479 -597.72427 0 1602300 -597.72427 -597.72427 0.005131427 0.0060406802 0.0032276061 0.0061259947 -597.72427 0 1602400 -597.72427 -597.72427 -8.413682e-06 0.00016867042 2.6623152e-05 -0.00022053462 -597.72427 0 1602500 -597.72427 -597.72427 -6.6882444e-08 9.3848326e-07 -1.0479857e-07 -1.034332e-06 -597.72427 0 1602600 -597.72427 -597.72427 -1.8734968e-08 5.2457172e-08 -3.1549935e-08 -7.7112141e-08 -597.72427 0 1602628 -597.72427 -597.72427 -1.9970913e-08 -3.6370733e-08 -1.8606626e-08 -4.9353799e-09 -597.72427 0 Loop time of 2.17566 on 1 procs for 1037 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.68173336 -597.724274288 -597.724274288 Force two-norm initial, final = 5.76607 8.15526e-11 Force max component initial, final = 5.59529 6.16763e-11 Final line search alpha, max atom move = 1 6.16763e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5625 | 1.5625 | 1.5625 | 0.0 | 71.82 Neigh | 0.30487 | 0.30487 | 0.30487 | 0.0 | 14.01 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 5.49 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.03 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.09 Other | | 0.1863 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602628 -598.08811 -598.08811 -1093.4374 -16.758685 -19.636535 -3243.9171 -598.08811 0 1602700 -598.12894 -598.12894 -15.82449 -17.096769 -12.218932 -18.157768 -598.12894 0 1602800 -598.12977 -598.12977 21.437033 -11.387286 58.439607 17.258777 -598.12977 0 1602900 -598.1298 -598.1298 -0.4782692 -0.81031891 -0.59764927 -0.026839411 -598.1298 0 1603000 -598.12981 -598.12981 -0.015884369 -0.035536008 -0.16126972 0.14915263 -598.12981 0 1603056 -598.12981 -598.12981 -0.0095369981 0.019963884 -0.004456671 -0.044118207 -598.12981 0 Loop time of 1.56321 on 1 procs for 428 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.088111618 -598.129805539 -598.129805539 Force two-norm initial, final = 5.67167 9.76487e-05 Force max component initial, final = 5.50156 7.48284e-05 Final line search alpha, max atom move = 1 7.48284e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98985 | 0.98985 | 0.98985 | 0.0 | 63.32 Neigh | 0.32013 | 0.32013 | 0.32013 | 0.0 | 20.48 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 6.99 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.1429 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 220 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603056 -598.46292 -598.46292 -996.32267 -140.36427 48.816839 -2897.4206 -598.46292 0 1603100 -598.4943 -598.4943 -235.01519 -301.98066 -451.53172 48.466823 -598.4943 0 1603200 -598.49614 -598.49614 -24.038193 -4.0797366 -55.658967 -12.375874 -598.49614 0 1603300 -598.49633 -598.49633 -1.3890078 -2.2089117 -1.2190541 -0.73905773 -598.49633 0 1603400 -598.49634 -598.49634 -3.3196944 12.81765 -8.8356989 -13.941034 -598.49634 0 1603500 -598.49634 -598.49634 0.043718051 0.049570586 0.058605733 0.022977835 -598.49634 0 1603600 -598.49634 -598.49634 -0.007420841 -0.011344682 -0.0090750934 -0.0018427478 -598.49634 0 1603700 -598.49634 -598.49634 6.7109951e-07 3.1400126e-06 1.0622308e-05 -1.1749022e-05 -598.49634 0 1603737 -598.49634 -598.49634 4.5225009e-07 7.9416585e-07 5.7735926e-07 -1.4774844e-08 -598.49634 0 Loop time of 1.99612 on 1 procs for 681 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.462921943 -598.496339083 -598.496339083 Force two-norm initial, final = 5.07335 1.76605e-09 Force max component initial, final = 4.91142 1.34546e-09 Final line search alpha, max atom move = 1 1.34546e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2273 | 1.2273 | 1.2273 | 0.0 | 61.49 Neigh | 0.42904 | 0.42904 | 0.42904 | 0.0 | 21.49 Comm | 0.094367 | 0.094367 | 0.094367 | 0.0 | 4.73 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.07 Other | | 0.2438 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603737 -598.75183 -598.75183 -743.47917 -257.04918 169.45187 -2142.8402 -598.75183 0 1603800 -598.76942 -598.76942 8.4182623 -48.565572 67.729927 6.0904321 -598.76942 0 1603900 -598.77016 -598.77016 2.5275065 -16.883521 54.782005 -30.315964 -598.77016 0 1604000 -598.77018 -598.77018 2.6027175 15.353579 10.034402 -17.579829 -598.77018 0 1604100 -598.77018 -598.77018 0.41365718 -0.45276654 -0.1617819 1.85552 -598.77018 0 1604200 -598.77018 -598.77018 -0.23613008 -1.1541397 -0.06818301 0.51393244 -598.77018 0 1604300 -598.77018 -598.77018 -0.2557794 -0.47876846 -0.20157819 -0.086991547 -598.77018 0 1604400 -598.77018 -598.77018 0.12603071 0.35281536 0.45000702 -0.42473024 -598.77018 0 1604500 -598.77018 -598.77018 0.0029681835 0.29163363 0.090266871 -0.37299595 -598.77018 0 1604600 -598.77018 -598.77018 0.0076471336 0.0074460197 0.050849959 -0.035354578 -598.77018 0 1604700 -598.77018 -598.77018 0.00090061161 0.0066925906 -0.00010339496 -0.0038873608 -598.77018 0 1604746 -598.77018 -598.77018 0.00099981001 -0.0044537346 0.0064514964 0.0010016682 -598.77018 0 Loop time of 2.87869 on 1 procs for 1009 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.751834388 -598.770183253 -598.770183253 Force two-norm initial, final = 3.78713 1.38739e-05 Force max component initial, final = 3.63073 1.09274e-05 Final line search alpha, max atom move = 1 1.09274e-05 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.074 | 2.074 | 2.074 | 0.0 | 72.05 Neigh | 0.35803 | 0.35803 | 0.35803 | 0.0 | 12.44 Comm | 0.093007 | 0.093007 | 0.093007 | 0.0 | 3.23 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.02 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.05 Other | | 0.3516 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 210 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604746 -598.89907 -598.89907 -374.87831 -378.34786 299.46363 -1045.7507 -598.89907 0 1604800 -598.90317 -598.90317 -0.87481552 13.485058 -30.444322 14.334818 -598.90317 0 1604900 -598.90335 -598.90335 -25.482294 -41.022856 -36.866559 1.4425328 -598.90335 0 1605000 -598.90336 -598.90336 -2.7921548 2.4123728 -6.3431417 -4.4456956 -598.90336 0 1605100 -598.90336 -598.90336 -0.41618763 0.27575358 -1.1908602 -0.33345629 -598.90336 0 1605200 -598.90336 -598.90336 -0.0022025156 -0.002122759 0.0023940958 -0.0068788835 -598.90336 0 1605300 -598.90336 -598.90336 -0.00035879482 -0.00078688543 -0.00048255362 0.00019305459 -598.90336 0 1605359 -598.90336 -598.90336 0.0041656301 0.0047722996 0.0046535342 0.0030710564 -598.90336 0 Loop time of 1.33973 on 1 procs for 613 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.899065979 -598.903363734 -598.903363734 Force two-norm initial, final = 2.00592 1.34568e-05 Force max component initial, final = 1.77132 8.08263e-06 Final line search alpha, max atom move = 1 8.08263e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90014 | 0.90014 | 0.90014 | 0.0 | 67.19 Neigh | 0.24773 | 0.24773 | 0.24773 | 0.0 | 18.49 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 4.41 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.09 Other | | 0.1314 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 192 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605359 -598.87896 -598.87896 46.428382 -500.41301 430.78159 208.91656 -598.87896 0 1605400 -598.87923 -598.87923 5.7089382 -3.561633 3.3149438 17.373504 -598.87923 0 1605500 -598.87924 -598.87924 0.09224602 0.38468833 0.3706659 -0.47861616 -598.87924 0 1605600 -598.87924 -598.87924 -0.15198655 0.11538647 -0.34000515 -0.23134097 -598.87924 0 1605700 -598.87924 -598.87924 -0.10651502 -0.0062632613 -0.018924466 -0.29435733 -598.87924 0 1605800 -598.87924 -598.87924 0.0010001279 -0.0078015896 0.010352826 0.0004491474 -598.87924 0 1605900 -598.87924 -598.87924 1.8098339e-05 1.0426774e-06 2.2010278e-05 3.1242062e-05 -598.87924 0 1605940 -598.87924 -598.87924 2.4625794e-06 2.3667204e-06 2.1489091e-06 2.8721086e-06 -598.87924 0 Loop time of 0.925374 on 1 procs for 581 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.87896104 -598.879241825 -598.879241825 Force two-norm initial, final = 1.17697 1.19064e-08 Force max component initial, final = 0.847487 4.86403e-09 Final line search alpha, max atom move = 1 4.86403e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7381 | 0.7381 | 0.7381 | 0.0 | 79.76 Neigh | 0.053994 | 0.053994 | 0.053994 | 0.0 | 5.83 Comm | 0.03813 | 0.03813 | 0.03813 | 0.0 | 4.12 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.09411 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605940 -598.71552 -598.71552 453.58799 -537.22379 533.99317 1363.9946 -598.71552 0 1606000 -598.72209 -598.72209 -10.782557 -16.145564 -13.187797 -3.0143091 -598.72209 0 1606100 -598.72229 -598.72229 -16.10004 -16.776504 -8.992197 -22.53142 -598.72229 0 1606200 -598.72229 -598.72229 0.74957613 0.13441901 0.80342779 1.3108816 -598.72229 0 1606300 -598.72229 -598.72229 -0.077756705 0.8455378 1.4304431 -2.509251 -598.72229 0 1606400 -598.72229 -598.72229 -0.11088661 -0.17915939 -0.12046834 -0.033032086 -598.72229 0 1606478 -598.72229 -598.72229 -7.3113679e-05 -0.00046087106 -0.00021887662 0.00046040664 -598.72229 0 Loop time of 1.07476 on 1 procs for 538 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.715516673 -598.722292872 -598.722292872 Force two-norm initial, final = 2.71177 3.55513e-06 Force max component initial, final = 2.31007 7.80811e-07 Final line search alpha, max atom move = 1 7.80811e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7214 | 0.7214 | 0.7214 | 0.0 | 67.12 Neigh | 0.162 | 0.162 | 0.162 | 0.0 | 15.07 Comm | 0.078866 | 0.078866 | 0.078866 | 0.0 | 7.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.08 Other | | 0.1115 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 143 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606478 -598.46661 -598.46661 743.37824 -522.66156 574.02878 2178.7675 -598.46661 0 1606500 -598.48081 -598.48081 422.82775 826.98297 -149.46496 590.96526 -598.48081 0 1606600 -598.48247 -598.48247 -10.999907 1.2865738 -3.1421849 -31.144109 -598.48247 0 1606700 -598.48249 -598.48249 -0.36574548 -0.3904639 -0.12539975 -0.5813728 -598.48249 0 1606800 -598.48249 -598.48249 -0.28962841 -0.29684315 -0.38163229 -0.19040981 -598.48249 0 1606900 -598.48249 -598.48249 -0.2310218 0.42008963 -0.5349004 -0.57825462 -598.48249 0 1607000 -598.48249 -598.48249 -0.026751977 -0.011135805 -0.047672415 -0.021447711 -598.48249 0 1607074 -598.48249 -598.48249 0.0015726352 -0.00017421091 0.0027437338 0.0021483825 -598.48249 0 Loop time of 1.24531 on 1 procs for 596 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.466609161 -598.482494035 -598.482494035 Force two-norm initial, final = 4.03168 7.06505e-06 Force max component initial, final = 3.69061 4.64837e-06 Final line search alpha, max atom move = 1 4.64837e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84996 | 0.84996 | 0.84996 | 0.0 | 68.25 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 16.33 Comm | 0.05429 | 0.05429 | 0.05429 | 0.0 | 4.36 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.08 Other | | 0.1365 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607074 -598.69679 -598.69679 -637.26794 -122.85873 16.078141 -1805.0232 -598.69679 0 1607100 -598.70808 -598.70808 27.886502 41.046707 13.057283 29.555516 -598.70808 0 1607200 -598.70938 -598.70938 -29.614099 -4.5797328 -13.580644 -70.681919 -598.70938 0 1607300 -598.70944 -598.70944 -3.2267441 -5.0172658 -2.8053657 -1.8576008 -598.70944 0 1607400 -598.70945 -598.70945 -2.1353493 -2.4261141 -1.9746201 -2.0053137 -598.70945 0 1607500 -598.70945 -598.70945 -0.02779444 -0.14777133 0.51003317 -0.44564516 -598.70945 0 1607600 -598.70945 -598.70945 -0.0085299725 -0.0020456878 -0.056172062 0.032627833 -598.70945 0 1607700 -598.70945 -598.70945 0.077255524 0.0069414011 0.06046985 0.16435532 -598.70945 0 1607800 -598.70945 -598.70945 0.00054203872 -0.0021121348 -0.0031634854 0.0069017363 -598.70945 0 1607900 -598.70945 -598.70945 -0.0022494432 -0.0017370777 -0.0044855747 -0.00052567728 -598.70945 0 1608000 -598.70945 -598.70945 -3.468802e-05 -3.6719604e-05 4.1714122e-06 -7.1515869e-05 -598.70945 0 1608100 -598.70945 -598.70945 -1.1320556e-06 4.2835259e-07 -6.3523257e-07 -3.1892868e-06 -598.70945 0 1608147 -598.70945 -598.70945 2.1143302e-07 3.4278257e-07 -7.6947906e-08 3.684644e-07 -598.70945 0 Loop time of 2.1502 on 1 procs for 1073 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.696785248 -598.709445274 -598.709445274 Force two-norm initial, final = 3.16559 8.64866e-10 Force max component initial, final = 3.05837 6.24346e-10 Final line search alpha, max atom move = 1 6.24346e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6447 | 1.6447 | 1.6447 | 0.0 | 76.49 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 7.11 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 5.13 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.08 Other | | 0.2404 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608147 -598.43814 -598.43814 794.55637 -542.09026 632.52557 2293.2338 -598.43814 0 1608200 -598.45491 -598.45491 -32.177567 -27.034577 -36.459444 -33.038681 -598.45491 0 1608300 -598.45571 -598.45571 -1.4318478 -2.6967223 -3.8985431 2.299722 -598.45571 0 1608400 -598.45574 -598.45574 -2.71149 -3.1577474 -2.9132186 -2.0635039 -598.45574 0 1608500 -598.45574 -598.45574 2.2774832 -7.1599902 6.0217326 7.9707072 -598.45574 0 1608600 -598.45574 -598.45574 -0.24666601 -0.23697358 -0.049805526 -0.45321894 -598.45574 0 1608700 -598.45574 -598.45574 0.019696658 0.018084536 0.01590213 0.025103309 -598.45574 0 1608800 -598.45574 -598.45574 -0.0014445287 -0.0017245569 0.0014275953 -0.0040366244 -598.45574 0 1608900 -598.45574 -598.45574 1.6062614e-05 -0.00015016605 9.7215269e-05 0.00010113862 -598.45574 0 1609000 -598.45574 -598.45574 -1.3584271e-08 5.2275323e-08 -3.7444415e-08 -5.558372e-08 -598.45574 0 1609032 -598.45574 -598.45574 -2.1082743e-07 -3.3463063e-07 4.7209689e-08 -3.4506134e-07 -598.45574 0 Loop time of 1.63656 on 1 procs for 885 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.438142148 -598.45573762 -598.45573762 Force two-norm initial, final = 4.25344 8.51053e-10 Force max component initial, final = 3.88453 5.84464e-10 Final line search alpha, max atom move = 1 5.84464e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1959 | 1.1959 | 1.1959 | 0.0 | 73.07 Neigh | 0.20726 | 0.20726 | 0.20726 | 0.0 | 12.66 Comm | 0.069941 | 0.069941 | 0.069941 | 0.0 | 4.27 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.08 Other | | 0.1618 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609032 -598.17648 -598.17648 818.68215 -477.96256 573.17686 2360.8322 -598.17648 0 1609100 -598.19458 -598.19458 79.749585 140.11347 60.544108 38.591179 -598.19458 0 1609200 -598.19503 -598.19503 -10.418205 -9.0512743 -4.0684062 -18.134933 -598.19503 0 1609300 -598.19506 -598.19506 -2.3893297 -11.358171 -1.0457755 5.235957 -598.19506 0 1609400 -598.19506 -598.19506 -1.0748812 -0.70044315 -2.4382325 -0.085968053 -598.19506 0 1609500 -598.19506 -598.19506 -0.84287502 -0.91593709 0.38812784 -2.0008158 -598.19506 0 1609600 -598.19506 -598.19506 0.13784342 0.26132871 0.21283101 -0.060629453 -598.19506 0 1609674 -598.19506 -598.19506 0.0040504001 0.038561023 0.016428603 -0.042838426 -598.19506 0 Loop time of 1.63066 on 1 procs for 642 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.176475862 -598.195060379 -598.195060379 Force two-norm initial, final = 4.32178 0.000110378 Force max component initial, final = 4.00023 7.25821e-05 Final line search alpha, max atom move = 1 7.25821e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 66.84 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 18.98 Comm | 0.072951 | 0.072951 | 0.072951 | 0.0 | 4.47 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.06 Other | | 0.157 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609674 -597.93914 -597.93914 744.55526 -413.95228 478.71074 2168.9073 -597.93914 0 1609700 -597.95355 -597.95355 16.941464 -45.696313 88.941586 7.5791183 -597.95355 0 1609800 -597.95488 -597.95488 2.8951939 7.3418981 -27.697067 29.04075 -597.95488 0 1609900 -597.95492 -597.95492 -0.43568461 0.39738721 -1.0576029 -0.6468381 -597.95492 0 1610000 -597.95492 -597.95492 -4.8165423 -1.4429741 -2.3938352 -10.612818 -597.95492 0 1610100 -597.95492 -597.95492 -0.10138893 -0.36035126 0.11500139 -0.058816937 -597.95492 0 1610200 -597.95492 -597.95492 -0.16465158 0.22769092 -0.44027012 -0.28137552 -597.95492 0 1610221 -597.95492 -597.95492 -0.10479468 -0.14493863 -0.099576525 -0.069868894 -597.95492 0 Loop time of 1.23325 on 1 procs for 547 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.939139077 -597.954923976 -597.954923976 Force two-norm initial, final = 3.94678 0.000402304 Force max component initial, final = 3.6762 0.000245759 Final line search alpha, max atom move = 1 0.000245759 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80933 | 0.80933 | 0.80933 | 0.0 | 65.63 Neigh | 0.23264 | 0.23264 | 0.23264 | 0.0 | 18.86 Comm | 0.076055 | 0.076055 | 0.076055 | 0.0 | 6.17 Output | 0.0087755 | 0.0087755 | 0.0087755 | 0.0 | 0.71 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.09 Other | | 0.1054 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 213 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610221 -597.73936 -597.73936 639.63489 -338.19823 384.1956 1872.9073 -597.73936 0 1610300 -597.75063 -597.75063 61.128894 -9.6206456 95.20639 97.800938 -597.75063 0 1610400 -597.75086 -597.75086 17.841319 11.012353 27.713456 14.798147 -597.75086 0 1610500 -597.75088 -597.75088 -1.9166847 -2.3189493 -2.0709805 -1.3601243 -597.75088 0 1610600 -597.75088 -597.75088 -0.38106894 -0.97205616 -0.14318224 -0.027968423 -597.75088 0 1610700 -597.75088 -597.75088 -0.11954754 0.254765 -0.29220898 -0.32119864 -597.75088 0 1610800 -597.75088 -597.75088 -0.055908384 -0.029249897 -0.1432058 0.004730548 -597.75088 0 1610900 -597.75088 -597.75088 -0.015679737 -0.0028614476 0.017622804 -0.061800568 -597.75088 0 1611000 -597.75088 -597.75088 -0.00537372 0.0043310426 -0.0010433992 -0.019408803 -597.75088 0 1611100 -597.75088 -597.75088 0.00036021521 0.035706707 -0.052995711 0.018369649 -597.75088 0 1611140 -597.75088 -597.75088 -0.00094385804 -0.028033086 0.026381395 -0.0011798835 -597.75088 0 Loop time of 2.55951 on 1 procs for 919 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.739362822 -597.750884166 -597.750884166 Force two-norm initial, final = 3.3898 6.68659e-05 Force max component initial, final = 3.17542 4.7544e-05 Final line search alpha, max atom move = 1 4.7544e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3138 | 1.3138 | 1.3138 | 0.0 | 51.33 Neigh | 0.27059 | 0.27059 | 0.27059 | 0.0 | 10.57 Comm | 0.0664 | 0.0664 | 0.0664 | 0.0 | 2.59 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 0.09 Other | | 0.906 | | | 35.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611140 -597.58424 -597.58424 514.60671 -244.9313 301.49845 1487.253 -597.58424 0 1611200 -597.59111 -597.59111 -32.071488 -81.575339 -14.048031 -0.59109262 -597.59111 0 1611300 -597.5914 -597.5914 4.6244938 23.720671 -4.0706623 -5.776527 -597.5914 0 1611400 -597.59141 -597.59141 -0.70486089 1.0178382 0.6348729 -3.7672937 -597.59141 0 1611500 -597.59141 -597.59141 0.070949497 0.043407454 -0.26993752 0.43937856 -597.59141 0 1611600 -597.59141 -597.59141 0.073249945 -0.024759435 0.11016088 0.13434839 -597.59141 0 1611694 -597.59141 -597.59141 0.046196114 0.061078161 0.10499671 -0.02748653 -597.59141 0 Loop time of 1.03704 on 1 procs for 554 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.584238242 -597.591407535 -597.591407535 Force two-norm initial, final = 2.68184 0.000284101 Force max component initial, final = 2.52221 0.000178096 Final line search alpha, max atom move = 1 0.000178096 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71199 | 0.71199 | 0.71199 | 0.0 | 68.66 Neigh | 0.18998 | 0.18998 | 0.18998 | 0.0 | 18.32 Comm | 0.045063 | 0.045063 | 0.045063 | 0.0 | 4.35 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.07 Other | | 0.08905 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611694 -597.47686 -597.47686 347.9237 -183.73639 203.64815 1023.8593 -597.47686 0 1611700 -597.47911 -597.47911 -207.10706 -351.86398 -31.038905 -238.41831 -597.47911 0 1611800 -597.4803 -597.4803 -15.065886 -7.9312999 20.671194 -57.937553 -597.4803 0 1611900 -597.48033 -597.48033 -0.57760189 -0.59679 -0.53147586 -0.60453981 -597.48033 0 1612000 -597.48033 -597.48033 -0.022478896 -0.041011206 -0.086344484 0.059919001 -597.48033 0 1612100 -597.48033 -597.48033 -0.00058375248 -0.0011549649 -0.0033332399 0.0027369473 -597.48033 0 1612200 -597.48033 -597.48033 0.00070816379 0.00063639325 0.0015161825 -2.8084378e-05 -597.48033 0 1612288 -597.48033 -597.48033 3.5827291e-07 5.4785684e-06 -0.00011188543 0.00010748168 -597.48033 0 Loop time of 1.02961 on 1 procs for 594 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.47686233 -597.480331869 -597.480331869 Force two-norm initial, final = 1.84974 2.64351e-07 Force max component initial, final = 1.73672 1.8981e-07 Final line search alpha, max atom move = 1 1.8981e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74883 | 0.74883 | 0.74883 | 0.0 | 72.73 Neigh | 0.1403 | 0.1403 | 0.1403 | 0.0 | 13.63 Comm | 0.045577 | 0.045577 | 0.045577 | 0.0 | 4.43 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.09372 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612288 -597.4185 -597.4185 194.13942 -88.050138 107.41118 563.05723 -597.4185 0 1612300 -597.41935 -597.41935 -12.254193 -24.331039 3.5829596 -16.014501 -597.41935 0 1612400 -597.41955 -597.41955 -3.0655336 -2.626217 -4.9739559 -1.596428 -597.41955 0 1612500 -597.41956 -597.41956 0.23212379 0.54578444 -0.35245999 0.50304692 -597.41956 0 1612600 -597.41956 -597.41956 -0.063011793 -0.068702294 -0.087554356 -0.032778728 -597.41956 0 1612700 -597.41956 -597.41956 0.0039569595 -0.0034182979 0.011634411 0.0036547652 -597.41956 0 1612800 -597.41956 -597.41956 7.1767028e-05 6.4998568e-07 -0.00031024342 0.00052489452 -597.41956 0 1612900 -597.41956 -597.41956 -2.9731474e-07 4.9868806e-07 -1.2122461e-06 -1.7838617e-07 -597.41956 0 1613000 -597.41956 -597.41956 -1.6319512e-09 1.6880408e-08 -1.8981901e-08 -2.7943601e-09 -597.41956 0 1613005 -597.41956 -597.41956 2.261431e-07 2.5812642e-07 2.8686992e-07 1.3343296e-07 -597.41956 0 Loop time of 1.16733 on 1 procs for 717 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.418498205 -597.419556912 -597.419556912 Force two-norm initial, final = 1.01207 6.95319e-10 Force max component initial, final = 0.955223 4.8671e-10 Final line search alpha, max atom move = 1 4.8671e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91187 | 0.91187 | 0.91187 | 0.0 | 78.12 Neigh | 0.095908 | 0.095908 | 0.095908 | 0.0 | 8.22 Comm | 0.046626 | 0.046626 | 0.046626 | 0.0 | 3.99 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.09 Other | | 0.1116 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613005 -597.40931 -597.40931 32.909954 -16.051192 18.445794 96.33526 -597.40931 0 1613100 -597.40934 -597.40934 -0.2822069 0.19954486 -0.78809517 -0.25807038 -597.40934 0 1613200 -597.40934 -597.40934 0.041960124 0.037280997 0.062068234 0.026531141 -597.40934 0 1613300 -597.40934 -597.40934 0.031709821 0.0060950771 0.084809165 0.0042252218 -597.40934 0 1613400 -597.40934 -597.40934 0.015442726 -0.0072089872 0.017619237 0.035917927 -597.40934 0 1613500 -597.40934 -597.40934 -0.00045600156 -0.00046942044 -0.00046480193 -0.00043378231 -597.40934 0 1613600 -597.40934 -597.40934 0.00018925839 0.00026795862 3.2342843e-05 0.00026747372 -597.40934 0 1613700 -597.40934 -597.40934 -4.9315249e-06 -3.1438297e-06 -3.7320476e-06 -7.9186974e-06 -597.40934 0 1613784 -597.40934 -597.40934 -1.0454087e-08 4.6580315e-08 -8.8968648e-08 1.1026072e-08 -597.40934 0 Loop time of 1.15046 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.409306221 -597.409338469 -597.409338469 Force two-norm initial, final = 0.173608 2.36694e-10 Force max component initial, final = 0.163446 1.50949e-10 Final line search alpha, max atom move = 1 1.50949e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95016 | 0.95016 | 0.95016 | 0.0 | 82.59 Neigh | 0.042326 | 0.042326 | 0.042326 | 0.0 | 3.68 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 3.76 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.03 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.09 Other | | 0.1134 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613784 -597.44932 -597.44932 -127.6946 56.433895 -70.417795 -369.0999 -597.44932 0 1613800 -597.4497 -597.4497 -14.763116 1.6442535 6.246196 -52.179798 -597.4497 0 1613900 -597.44977 -597.44977 1.2250093 3.4870494 1.1574791 -0.9695007 -597.44977 0 1614000 -597.44977 -597.44977 0.42768309 -0.35041982 0.81884052 0.81462858 -597.44977 0 1614100 -597.44977 -597.44977 0.199332 -0.4146775 0.42382022 0.58885327 -597.44977 0 1614200 -597.44977 -597.44977 -0.0041325294 -0.011049502 0.017390846 -0.018738933 -597.44977 0 1614300 -597.44977 -597.44977 0.0012267812 0.0023692461 0.0019152183 -0.0006041208 -597.44977 0 1614400 -597.44977 -597.44977 -6.0714889e-05 -0.00040555343 0.00010558554 0.00011782322 -597.44977 0 1614500 -597.44977 -597.44977 1.2379436e-06 -0.00013094535 0.00013715763 -2.4984455e-06 -597.44977 0 1614600 -597.44977 -597.44977 -1.8921084e-08 -2.6175859e-08 -3.3855721e-09 -2.7201821e-08 -597.44977 0 1614611 -597.44977 -597.44977 -7.1827536e-10 7.9142449e-09 -3.8137793e-08 2.8068722e-08 -597.44977 0 Loop time of 1.52808 on 1 procs for 827 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.449321714 -597.449770236 -597.449770236 Force two-norm initial, final = 0.66194 8.63894e-11 Force max component initial, final = 0.626236 6.47035e-11 Final line search alpha, max atom move = 1 6.47035e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 79.21 Neigh | 0.085881 | 0.085881 | 0.085881 | 0.0 | 5.62 Comm | 0.05338 | 0.05338 | 0.05338 | 0.0 | 3.49 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.08 Other | | 0.177 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614611 -597.53844 -597.53844 -254.25035 154.92817 -140.24695 -777.43228 -597.53844 0 1614700 -597.54058 -597.54058 -7.9150972 3.9188531 -3.5135768 -24.150568 -597.54058 0 1614800 -597.54062 -597.54062 -0.017890307 0.50660597 0.38639001 -0.9466669 -597.54062 0 1614900 -597.54062 -597.54062 2.6133215 3.8263324 2.6473836 1.3662485 -597.54062 0 1615000 -597.54062 -597.54062 0.12924554 -0.19381517 0.631288 -0.049736214 -597.54062 0 1615100 -597.54062 -597.54062 -0.012331881 -0.024193688 0.036079116 -0.048881072 -597.54062 0 1615154 -597.54062 -597.54062 -0.00029862419 -0.0015222986 -0.0008053323 0.0014317584 -597.54062 0 Loop time of 0.959986 on 1 procs for 543 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.538443792 -597.540619512 -597.540619512 Force two-norm initial, final = 1.40574 6.07655e-06 Force max component initial, final = 1.31896 2.58232e-06 Final line search alpha, max atom move = 1 2.58232e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.668 | 0.668 | 0.668 | 0.0 | 69.58 Neigh | 0.17253 | 0.17253 | 0.17253 | 0.0 | 17.97 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 4.02 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.08006 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615154 -597.6759 -597.6759 -412.40215 193.10147 -227.16439 -1203.1435 -597.6759 0 1615200 -597.68075 -597.68075 -47.796235 -112.07191 -68.582881 37.266083 -597.68075 0 1615300 -597.68106 -597.68106 -20.491493 -45.810104 -12.08396 -3.5804161 -597.68106 0 1615400 -597.68109 -597.68109 0.75765114 -2.4626386 1.4516582 3.2839338 -597.68109 0 1615500 -597.68109 -597.68109 0.091943794 0.52087151 -0.072150885 -0.17288924 -597.68109 0 1615600 -597.68109 -597.68109 0.034135559 0.015063522 0.14733619 -0.059993032 -597.68109 0 1615700 -597.68109 -597.68109 4.2112564e-05 4.3939075e-05 0.00016569757 -8.3298953e-05 -597.68109 0 1615722 -597.68109 -597.68109 0.00055964228 0.0010555123 -0.00095139319 0.0015748078 -597.68109 0 Loop time of 1.06946 on 1 procs for 568 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.675900508 -597.681091676 -597.681091676 Force two-norm initial, final = 2.16323 3.62569e-06 Force max component initial, final = 2.04098 2.6715e-06 Final line search alpha, max atom move = 1 2.6715e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69082 | 0.69082 | 0.69082 | 0.0 | 64.59 Neigh | 0.21964 | 0.21964 | 0.21964 | 0.0 | 20.54 Comm | 0.058285 | 0.058285 | 0.058285 | 0.0 | 5.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.07 Other | | 0.09979 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 171 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615722 -597.85885 -597.85885 -527.96842 271.14448 -312.72067 -1542.3291 -597.85885 0 1615800 -597.86763 -597.86763 -27.39317 13.376528 -53.037594 -42.518443 -597.86763 0 1615900 -597.86785 -597.86785 -7.7204222 -24.655267 -10.528781 12.022782 -597.86785 0 1616000 -597.86786 -597.86786 4.0284572 6.6012758 4.8892696 0.59482622 -597.86786 0 1616100 -597.86787 -597.86787 0.2356243 -0.44835254 0.30896499 0.84626045 -597.86787 0 1616200 -597.86787 -597.86787 0.30429372 0.20315728 0.86181308 -0.1520892 -597.86787 0 1616300 -597.86787 -597.86787 0.1514674 -0.021663221 -0.065445742 0.54151115 -597.86787 0 1616400 -597.86787 -597.86787 0.18338959 0.22919548 -0.10984982 0.4308231 -597.86787 0 1616498 -597.86787 -597.86787 -0.0066186021 -0.00087684802 -0.014116571 -0.0048623872 -597.86787 0 Loop time of 1.58299 on 1 procs for 776 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.858848794 -597.867866362 -597.867866362 Force two-norm initial, final = 2.78915 3.29132e-05 Force max component initial, final = 2.61588 2.39376e-05 Final line search alpha, max atom move = 1 2.39376e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1451 | 1.1451 | 1.1451 | 0.0 | 72.34 Neigh | 0.21621 | 0.21621 | 0.21621 | 0.0 | 13.66 Comm | 0.057636 | 0.057636 | 0.057636 | 0.0 | 3.64 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.07 Other | | 0.1628 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52145 ave 52145 max 52145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52145 Ave neighs/atom = 449.526 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616498 -598.08179 -598.08179 -635.76749 330.7547 -393.83647 -1844.2207 -598.08179 0 1616500 -598.08252 -598.08252 -243.27961 -379.66558 -314.35308 -35.820166 -598.08252 0 1616600 -598.09482 -598.09482 9.1956398 -36.125555 -18.717469 82.429943 -598.09482 0 1616700 -598.09488 -598.09488 3.0787451 1.4694881 20.50178 -12.735033 -598.09488 0 1616800 -598.09488 -598.09488 -5.6910695 -2.4751562 -9.3458478 -5.2522046 -598.09488 0 1616900 -598.09488 -598.09488 0.43728042 -0.86759031 1.4082195 0.77121211 -598.09488 0 1617000 -598.09489 -598.09489 -0.10505529 0.28421097 -0.17357847 -0.42579837 -598.09489 0 1617042 -598.09489 -598.09489 0.0080446529 -0.011476431 0.016097621 0.019512769 -598.09489 0 Loop time of 1.13884 on 1 procs for 544 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.08179242 -598.094885131 -598.094885131 Force two-norm initial, final = 3.34351 6.80713e-05 Force max component initial, final = 3.12716 3.3088e-05 Final line search alpha, max atom move = 1 3.3088e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76369 | 0.76369 | 0.76369 | 0.0 | 67.06 Neigh | 0.22743 | 0.22743 | 0.22743 | 0.0 | 19.97 Comm | 0.047852 | 0.047852 | 0.047852 | 0.0 | 4.20 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.08 Other | | 0.09881 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617042 -598.33408 -598.33408 -721.62988 387.61215 -473.58805 -2078.9137 -598.33408 0 1617100 -598.34987 -598.34987 7.4614884 99.036874 -46.958111 -29.694298 -598.34987 0 1617200 -598.35046 -598.35046 -9.0964644 5.401739 -20.362189 -12.328943 -598.35046 0 1617300 -598.35048 -598.35048 2.3637201 5.381157 -2.4624023 4.1724057 -598.35048 0 1617400 -598.35048 -598.35048 -3.4788313 -1.1151288 -2.3697661 -6.9515989 -598.35048 0 1617500 -598.35048 -598.35048 1.0911193 0.93159751 0.73094263 1.6108178 -598.35048 0 1617600 -598.35048 -598.35048 0.65400927 0.70846267 0.048982956 1.2045822 -598.35048 0 1617700 -598.35048 -598.35048 -0.12674095 -0.26457687 -0.018897001 -0.096748974 -598.35048 0 1617800 -598.35048 -598.35048 0.04676505 0.073694537 0.068624262 -0.0020236488 -598.35048 0 1617900 -598.35048 -598.35048 0.099949013 0.12250764 0.099906218 0.077433179 -598.35048 0 1618000 -598.35048 -598.35048 -0.088773207 -0.079524628 -0.10473655 -0.082058441 -598.35048 0 1618100 -598.35048 -598.35048 -0.0078008815 -0.045778511 -0.070549031 0.092924898 -598.35048 0 1618200 -598.35048 -598.35048 0.00035950382 0.00086033947 -0.00038623139 0.00060440339 -598.35048 0 1618300 -598.35048 -598.35048 7.024286e-07 -2.2410095e-07 6.8293709e-06 -4.4979841e-06 -598.35048 0 1618400 -598.35048 -598.35048 -2.8930789e-08 -1.4180024e-08 -4.465916e-08 -2.7953182e-08 -598.35048 0 1618500 -598.35048 -598.35048 -7.7921426e-09 -1.4149244e-08 -6.2035175e-09 -3.0236666e-09 -598.35048 0 1618504 -598.35048 -598.35048 -3.3591523e-08 -1.6118256e-08 -7.1935689e-08 -1.2720625e-08 -598.35048 0 Loop time of 2.53553 on 1 procs for 1462 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.334082568 -598.350479623 -598.350479623 Force two-norm initial, final = 3.78017 1.34319e-10 Force max component initial, final = 3.52411 1.21913e-10 Final line search alpha, max atom move = 1 1.21913e-10 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9158 | 1.9158 | 1.9158 | 0.0 | 75.56 Neigh | 0.29534 | 0.29534 | 0.29534 | 0.0 | 11.65 Comm | 0.098248 | 0.098248 | 0.098248 | 0.0 | 3.87 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.02 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.08 Other | | 0.2235 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 230 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618504 -598.59539 -598.59539 -718.72893 465.61594 -532.31558 -2089.4872 -598.59539 0 1618600 -598.61215 -598.61215 -11.353665 -26.499412 1.4622622 -9.0238451 -598.61215 0 1618700 -598.61237 -598.61237 -5.3335041 1.9455739 -5.6989369 -12.247149 -598.61237 0 1618800 -598.61237 -598.61237 0.57278633 -1.2345695 2.2887592 0.6641693 -598.61237 0 1618900 -598.61237 -598.61237 -0.82665605 -0.72067255 -0.86518284 -0.89411277 -598.61237 0 1619000 -598.61237 -598.61237 0.033165169 1.0404101 -0.10716182 -0.8337528 -598.61237 0 1619100 -598.61237 -598.61237 -0.00013340157 6.8390501e-06 -0.00014679326 -0.0002602505 -598.61237 0 1619200 -598.61237 -598.61237 -3.3450821e-06 -8.8147405e-06 -9.3207865e-06 8.1002805e-06 -598.61237 0 1619300 -598.61237 -598.61237 -2.0836975e-08 1.2205187e-08 -1.3125402e-08 -6.159071e-08 -598.61237 0 1619315 -598.61237 -598.61237 -1.1473738e-07 -1.9438389e-07 -1.8008166e-08 -1.3182009e-07 -598.61237 0 Loop time of 1.39188 on 1 procs for 811 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.595385569 -598.612374345 -598.612374345 Force two-norm initial, final = 3.84698 4.04424e-10 Force max component initial, final = 3.54093 3.29259e-10 Final line search alpha, max atom move = 1 3.29259e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 72.98 Neigh | 0.18933 | 0.18933 | 0.18933 | 0.0 | 13.60 Comm | 0.059466 | 0.059466 | 0.059466 | 0.0 | 4.27 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.09 Other | | 0.1258 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619315 -598.83135 -598.83135 -648.24607 509.6075 -577.17369 -1877.172 -598.83135 0 1619400 -598.84463 -598.84463 -58.162881 -30.948143 23.33808 -166.87858 -598.84463 0 1619500 -598.84494 -598.84494 -1.2316949 -1.0305237 -1.665707 -0.99885412 -598.84494 0 1619600 -598.84494 -598.84494 0.064870925 0.32457452 -0.096382753 -0.033578991 -598.84494 0 1619700 -598.84494 -598.84494 0.0040232426 0.96950055 0.088639372 -1.0460702 -598.84494 0 1619800 -598.84494 -598.84494 0.028440021 0.062963995 -0.058680338 0.081036405 -598.84494 0 1619900 -598.84494 -598.84494 -0.0024261412 -0.00325965 -0.00204315 -0.0019756236 -598.84494 0 1620000 -598.84494 -598.84494 -6.5393827e-06 -5.9479517e-06 -7.4328985e-06 -6.237298e-06 -598.84494 0 1620100 -598.84494 -598.84494 -5.651898e-08 -6.2712744e-08 -4.6135352e-08 -6.0708844e-08 -598.84494 0 1620154 -598.84494 -598.84494 -1.8846182e-07 -3.4341923e-07 -1.9232324e-07 -2.9642995e-08 -598.84494 0 Loop time of 1.37805 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.831354104 -598.844940879 -598.844940879 Force two-norm initial, final = 3.53189 6.85063e-10 Force max component initial, final = 3.18016 5.8153e-10 Final line search alpha, max atom move = 1 5.8153e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 73.42 Neigh | 0.1872 | 0.1872 | 0.1872 | 0.0 | 13.58 Comm | 0.05645 | 0.05645 | 0.05645 | 0.0 | 4.10 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.08 Other | | 0.1213 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 188 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620154 -598.99297 -598.99297 -425.73558 549.29225 -579.8214 -1246.6776 -598.99297 0 1620200 -598.99883 -598.99883 21.378389 6.2298248 -71.742025 129.64737 -598.99883 0 1620300 -598.99916 -598.99916 -7.2037246 -27.075628 21.791783 -16.327329 -598.99916 0 1620400 -598.99917 -598.99917 0.19668623 0.25774234 3.7775121 -3.4451958 -598.99917 0 1620500 -598.99917 -598.99917 0.2718127 0.41291275 0.46396379 -0.061438423 -598.99917 0 1620600 -598.99917 -598.99917 -0.18003012 -0.0017130239 -0.65824536 0.11986802 -598.99917 0 1620661 -598.99917 -598.99917 0.0074890215 0.025590728 -0.044702936 0.041579272 -598.99917 0 Loop time of 0.947268 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.992974606 -598.999169433 -598.999169433 Force two-norm initial, final = 2.56753 0.000121656 Force max component initial, final = 2.11146 7.57104e-05 Final line search alpha, max atom move = 1 7.57104e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63092 | 0.63092 | 0.63092 | 0.0 | 66.60 Neigh | 0.19395 | 0.19395 | 0.19395 | 0.0 | 20.48 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 4.55 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.07829 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620661 -599.02367 -599.02367 -61.795393 567.17042 -524.91509 -227.64151 -599.02367 0 1620700 -599.024 -599.024 0.5195903 13.815229 -12.057238 -0.19922001 -599.024 0 1620800 -599.02401 -599.02401 3.1215664 -8.0274532 9.7934869 7.5986653 -599.02401 0 1620900 -599.02401 -599.02401 0.11314392 -0.23373664 0.28855688 0.28461152 -599.02401 0 1621000 -599.02401 -599.02401 0.18396579 -0.20090204 0.54131849 0.21148092 -599.02401 0 1621090 -599.02401 -599.02401 0.033330605 0.044816323 -0.069480033 0.12465553 -599.02401 0 Loop time of 0.723305 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.023669366 -599.024013535 -599.024013535 Force two-norm initial, final = 1.36802 0.000254628 Force max component initial, final = 0.960439 0.000211094 Final line search alpha, max atom move = 1 0.000211094 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52163 | 0.52163 | 0.52163 | 0.0 | 72.12 Neigh | 0.10868 | 0.10868 | 0.10868 | 0.0 | 15.03 Comm | 0.029396 | 0.029396 | 0.029396 | 0.0 | 4.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.07 Other | | 0.06298 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621090 -598.88616 -598.88616 406.62016 528.80357 -415.26843 1106.3253 -598.88616 0 1621100 -598.88957 -598.88957 279.51753 -52.531552 689.20928 201.87486 -598.88957 0 1621200 -598.89057 -598.89057 3.1463887 -9.8676616 28.686197 -9.3793689 -598.89057 0 1621300 -598.89059 -598.89059 5.8682503 -3.6194329 12.243176 8.9810078 -598.89059 0 1621400 -598.89059 -598.89059 1.3015064 3.027124 1.9721746 -1.0947794 -598.89059 0 1621500 -598.89059 -598.89059 -1.1087855 -1.8943942 -1.0673632 -0.3645991 -598.89059 0 1621600 -598.89059 -598.89059 0.32663778 0.24263338 0.53319834 0.20408163 -598.89059 0 1621649 -598.89059 -598.89059 -0.045651149 -0.031519859 -0.10410735 -0.0013262408 -598.89059 0 Loop time of 1.01942 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.886162979 -598.890593858 -598.890593858 Force two-norm initial, final = 2.24676 0.000222337 Force max component initial, final = 1.87339 0.000176336 Final line search alpha, max atom move = 1 0.000176336 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69886 | 0.69886 | 0.69886 | 0.0 | 68.55 Neigh | 0.18716 | 0.18716 | 0.18716 | 0.0 | 18.36 Comm | 0.044871 | 0.044871 | 0.044871 | 0.0 | 4.40 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.08752 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621649 -598.59067 -598.59067 876.94876 436.77811 -281.1655 2475.2337 -598.59067 0 1621700 -598.61032 -598.61032 -3.4916388 20.264933 -10.722793 -20.017056 -598.61032 0 1621800 -598.61125 -598.61125 8.1966543 -0.72016554 5.1033939 20.206735 -598.61125 0 1621900 -598.61125 -598.61125 -4.1142374 -7.7550082 -1.0374592 -3.5502447 -598.61125 0 1622000 -598.61125 -598.61125 -0.33019422 -0.19087635 -0.39348238 -0.40622392 -598.61125 0 1622100 -598.61125 -598.61125 -0.052127218 -0.0082121312 -0.12600763 -0.022161891 -598.61125 0 1622200 -598.61125 -598.61125 -0.014691207 -0.0079938113 -0.020840948 -0.015238861 -598.61125 0 1622275 -598.61125 -598.61125 -0.0070677279 0.0073094579 -0.025157462 -0.0033551791 -598.61125 0 Loop time of 1.09223 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.590668893 -598.611254961 -598.611254961 Force two-norm initial, final = 4.42059 4.62298e-05 Force max component initial, final = 4.19205 4.26226e-05 Final line search alpha, max atom move = 1 4.26226e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77774 | 0.77774 | 0.77774 | 0.0 | 71.21 Neigh | 0.17327 | 0.17327 | 0.17327 | 0.0 | 15.86 Comm | 0.044972 | 0.044972 | 0.044972 | 0.0 | 4.12 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.08 Other | | 0.0952 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 163 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622275 -598.19294 -598.19294 1215.9136 280.67616 -151.1105 3518.1752 -598.19294 0 1622300 -598.22836 -598.22836 -150.18381 -257.61179 -266.61861 73.678981 -598.22836 0 1622400 -598.23255 -598.23255 1.0223527 9.6646801 -6.6733425 0.075720653 -598.23255 0 1622500 -598.23262 -598.23262 -0.71930208 -2.0341144 0.79290129 -0.91669317 -598.23262 0 1622600 -598.23263 -598.23263 0.69181032 -3.6594267 6.2109724 -0.47611473 -598.23263 0 1622700 -598.23263 -598.23263 0.17876184 -1.2802865 0.60553117 1.2110409 -598.23263 0 1622800 -598.23263 -598.23263 0.025644279 0.005269717 0.021901537 0.049761584 -598.23263 0 1622900 -598.23263 -598.23263 0.0027088405 0.0044337018 -0.00013891679 0.0038317364 -598.23263 0 1623000 -598.23263 -598.23263 3.9241633e-05 -0.00019346452 0.00032371416 -1.2524746e-05 -598.23263 0 1623100 -598.23263 -598.23263 -4.302032e-07 -3.9162552e-07 -5.8764366e-07 -3.1134043e-07 -598.23263 0 1623180 -598.23263 -598.23263 -5.1243204e-09 -4.8719385e-09 -1.4173757e-09 -9.083647e-09 -598.23263 0 Loop time of 1.62335 on 1 procs for 905 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.192939608 -598.232627788 -598.232627788 Force two-norm initial, final = 6.18082 3.08359e-11 Force max component initial, final = 5.96027 1.53875e-11 Final line search alpha, max atom move = 1 1.53875e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 72.82 Neigh | 0.21607 | 0.21607 | 0.21607 | 0.0 | 13.31 Comm | 0.070666 | 0.070666 | 0.070666 | 0.0 | 4.35 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.03 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.09 Other | | 0.1525 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 Neighbor list builds = 196 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623180 -597.75788 -597.75788 1385.4155 102.42799 -37.224446 4091.0429 -597.75788 0 1623200 -597.8036 -597.8036 113.81033 122.26284 246.44115 -27.273006 -597.8036 0 1623300 -597.80921 -597.80921 -14.34873 -14.687763 -20.754414 -7.6040139 -597.80921 0 1623400 -597.80934 -597.80934 -2.9723577 -2.97729 -3.5663786 -2.3734045 -597.80934 0 1623500 -597.80935 -597.80935 0.055950248 9.2924606 -2.6195819 -6.505028 -597.80935 0 1623600 -597.80935 -597.80935 0.82354138 1.3322812 0.088503192 1.0498398 -597.80935 0 1623700 -597.80935 -597.80935 -0.14687589 -0.27655051 -0.68965582 0.52557864 -597.80935 0 1623800 -597.80935 -597.80935 -0.013739819 -0.06401244 -0.17073348 0.19352646 -597.80935 0 1623900 -597.80935 -597.80935 0.0947344 0.1313834 0.2326995 -0.079879702 -597.80935 0 1624000 -597.80935 -597.80935 0.00035352751 1.1109957e-05 0.00094095098 0.00010852158 -597.80935 0 1624100 -597.80935 -597.80935 8.8493592e-06 1.230334e-05 -4.6957743e-05 6.120248e-05 -597.80935 0 1624200 -597.80935 -597.80935 9.1617227e-08 1.2456786e-06 -1.2163369e-07 -8.4919326e-07 -597.80935 0 1624275 -597.80935 -597.80935 9.5980966e-07 5.9726298e-07 9.0635645e-07 1.3758095e-06 -597.80935 0 Loop time of 1.89633 on 1 procs for 1095 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.757876399 -597.809352682 -597.809352682 Force two-norm initial, final = 7.16016 2.9799e-09 Force max component initial, final = 6.93389 2.33167e-09 Final line search alpha, max atom move = 1 2.33167e-09 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 74.63 Neigh | 0.21667 | 0.21667 | 0.21667 | 0.0 | 11.43 Comm | 0.078183 | 0.078183 | 0.078183 | 0.0 | 4.12 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.02 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.09 Other | | 0.1842 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 211 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624275 -597.33207 -597.33207 1414.3237 -29.61103 29.657709 4242.9245 -597.33207 0 1624300 -597.38113 -597.38113 -113.40637 171.94273 -440.54408 -71.617752 -597.38113 0 1624400 -597.38546 -597.38546 12.724438 5.133128 30.557876 2.4823098 -597.38546 0 1624500 -597.38575 -597.38575 0.0059996519 2.9336847 -8.7415187 5.825833 -597.38575 0 1624600 -597.38575 -597.38575 -4.25082 -9.1262092 0.10600914 -3.7322599 -597.38575 0 1624700 -597.38575 -597.38575 -0.13396705 0.058422396 -0.4370425 -0.023281034 -597.38575 0 1624800 -597.38575 -597.38575 -0.00039946442 4.2334616e-05 -0.0012315739 -9.1540122e-06 -597.38575 0 1624900 -597.38575 -597.38575 6.2013213e-06 7.1829328e-06 4.435832e-06 6.985199e-06 -597.38575 0 1625000 -597.38575 -597.38575 -7.3320078e-08 -1.333971e-07 -4.2434076e-08 -4.4129054e-08 -597.38575 0 1625016 -597.38575 -597.38575 -3.0901961e-08 -4.9026008e-08 -2.6715331e-08 -1.6964545e-08 -597.38575 0 Loop time of 1.36168 on 1 procs for 741 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.332070908 -597.385754938 -597.385754938 Force two-norm initial, final = 7.42007 1.09697e-10 Force max component initial, final = 7.19507 8.31929e-11 Final line search alpha, max atom move = 1 8.31929e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95975 | 0.95975 | 0.95975 | 0.0 | 70.48 Neigh | 0.22388 | 0.22388 | 0.22388 | 0.0 | 16.44 Comm | 0.058891 | 0.058891 | 0.058891 | 0.0 | 4.32 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.09 Other | | 0.1177 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 218 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625016 -596.93997 -596.93997 1339.3294 -113.65657 54.096393 4077.5485 -596.93997 0 1625100 -596.98824 -596.98824 -321.53486 -490.19042 -208.47469 -265.93945 -596.98824 0 1625200 -596.98875 -596.98875 -1.7558108 -2.737013 -3.1576528 0.62723344 -596.98875 0 1625300 -596.98879 -596.98879 8.4658781 3.8590605 22.699807 -1.1612327 -596.98879 0 1625400 -596.98879 -596.98879 -0.77729094 0.0374107 -3.3759578 1.0066743 -596.98879 0 1625500 -596.98879 -596.98879 -0.10653933 -0.11771514 -0.19909879 -0.0028040528 -596.98879 0 1625600 -596.98879 -596.98879 0.0023080556 -0.023942505 0.015531317 0.015335355 -596.98879 0 1625700 -596.98879 -596.98879 -0.0022146829 -0.0037339691 -0.0017146933 -0.0011953861 -596.98879 0 Loop time of 1.25205 on 1 procs for 684 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.939965971 -596.988792223 -596.988792223 Force two-norm initial, final = 7.13088 7.59046e-06 Force max component initial, final = 6.91841 6.33953e-06 Final line search alpha, max atom move = 1 6.33953e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87903 | 0.87903 | 0.87903 | 0.0 | 70.21 Neigh | 0.2117 | 0.2117 | 0.2117 | 0.0 | 16.91 Comm | 0.050786 | 0.050786 | 0.050786 | 0.0 | 4.06 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.08 Other | | 0.1093 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625700 -596.59296 -596.59296 1224.0883 -165.51399 76.01193 3761.7669 -596.59296 0 1625800 -596.63355 -596.63355 -0.75586996 27.758194 16.488769 -46.514573 -596.63355 0 1625900 -596.63377 -596.63377 0.089449158 -1.9753821 -0.50623116 2.7499607 -596.63377 0 1626000 -596.63377 -596.63377 0.40013749 -0.047913396 2.3116644 -1.0633385 -596.63377 0 1626100 -596.63378 -596.63378 -0.31501891 -0.076366536 -1.1270849 0.25839472 -596.63378 0 1626158 -596.63378 -596.63378 -0.093611954 -0.11971926 -0.13130239 -0.029814218 -596.63378 0 Loop time of 0.935677 on 1 procs for 458 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.592960934 -596.633777561 -596.633777561 Force two-norm initial, final = 6.57721 0.000454179 Force max component initial, final = 6.38608 0.000223005 Final line search alpha, max atom move = 1 0.000223005 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 63.80 Neigh | 0.21739 | 0.21739 | 0.21739 | 0.0 | 23.23 Comm | 0.041082 | 0.041082 | 0.041082 | 0.0 | 4.39 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.07 Other | | 0.0795 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 209 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626158 -596.29598 -596.29598 1046.8651 -195.58665 79.27167 3256.9104 -596.29598 0 1626200 -596.32587 -596.32587 -15.798859 -349.79161 128.37948 174.01555 -596.32587 0 1626300 -596.32708 -596.32708 -12.679143 -2.0507214 -2.3590753 -33.627633 -596.32708 0 1626400 -596.32712 -596.32712 -2.0098432 -0.71380089 -4.2087954 -1.1069333 -596.32712 0 1626500 -596.32712 -596.32712 0.18732029 2.4348379 -2.2231483 0.35027126 -596.32712 0 1626600 -596.32712 -596.32712 -0.11708945 1.2225703 -3.0904921 1.5166535 -596.32712 0 1626700 -596.32712 -596.32712 0.019060885 0.05914564 0.038985174 -0.040948158 -596.32712 0 1626800 -596.32712 -596.32712 -0.015138287 -0.19822182 -0.17124093 0.32404789 -596.32712 0 1626900 -596.32712 -596.32712 0.0084979854 -0.042924624 0.060422213 0.0079963667 -596.32712 0 1627000 -596.32712 -596.32712 -0.0010647207 -0.0059057878 0.0063060011 -0.0035943755 -596.32712 0 1627100 -596.32712 -596.32712 -0.003169101 0.0016502308 0.006883679 -0.018041213 -596.32712 0 1627200 -596.32712 -596.32712 -0.00016901231 0.0006468507 -0.0006674026 -0.00048648503 -596.32712 0 1627207 -596.32712 -596.32712 0.00010460874 -0.00020568405 -0.00017193103 0.00069144131 -596.32712 0 Loop time of 1.82277 on 1 procs for 1049 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.295975528 -596.327120445 -596.327120445 Force two-norm initial, final = 5.70166 2.05373e-06 Force max component initial, final = 5.53188 1.1744e-06 Final line search alpha, max atom move = 1 1.1744e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 73.20 Neigh | 0.24973 | 0.24973 | 0.24973 | 0.0 | 13.70 Comm | 0.0762 | 0.0762 | 0.0762 | 0.0 | 4.18 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.08 Other | | 0.1607 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 232 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627207 -596.04744 -596.04744 875.12912 -198.76292 66.748496 2757.4018 -596.04744 0 1627300 -596.06969 -596.06969 -7.610456 21.385786 -6.6959988 -37.521156 -596.06969 0 1627400 -596.06991 -596.06991 -2.3445272 0.044806343 -1.4802203 -5.5981676 -596.06991 0 1627500 -596.06992 -596.06992 0.021620963 -1.3844514 0.2534911 1.1958232 -596.06992 0 1627600 -596.06992 -596.06992 -0.56206649 -0.37253433 -0.6320421 -0.68162305 -596.06992 0 1627700 -596.06992 -596.06992 -0.19885179 -0.25446386 -0.074425404 -0.2676661 -596.06992 0 1627800 -596.06992 -596.06992 -0.14412071 -0.061626966 -0.20390563 -0.16682953 -596.06992 0 1627900 -596.06992 -596.06992 -0.11880262 -0.048330613 -0.24201317 -0.066064067 -596.06992 0 1628000 -596.06992 -596.06992 0.0045308061 0.0052828121 0.0021132203 0.0061963857 -596.06992 0 1628100 -596.06992 -596.06992 2.9901258e-06 9.8484097e-07 -2.053527e-06 1.0039063e-05 -596.06992 0 1628183 -596.06992 -596.06992 -4.9807333e-10 4.1661465e-08 -2.3419076e-08 -1.9736609e-08 -596.06992 0 Loop time of 1.64476 on 1 procs for 976 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.047436746 -596.069919276 -596.069919276 Force two-norm initial, final = 4.82997 2.04766e-10 Force max component initial, final = 4.6856 7.08257e-11 Final line search alpha, max atom move = 1 7.08257e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 73.39 Neigh | 0.21611 | 0.21611 | 0.21611 | 0.0 | 13.14 Comm | 0.070223 | 0.070223 | 0.070223 | 0.0 | 4.27 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.09 Other | | 0.1496 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 216 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628183 -595.8462 -595.8462 693.39721 -199.19238 48.096574 2231.2874 -595.8462 0 1628200 -595.85904 -595.85904 -39.04949 -42.054281 -77.209085 2.114895 -595.85904 0 1628300 -595.86106 -595.86106 -5.9702836 1.4582843 -13.895787 -5.473348 -595.86106 0 1628400 -595.8612 -595.8612 -1.7312908 -1.4493917 -3.200461 -0.54401977 -595.8612 0 1628500 -595.86121 -595.86121 0.60682075 1.285192 0.84531198 -0.31004173 -595.86121 0 1628600 -595.86121 -595.86121 0.076882941 0.096886748 0.074419774 0.059342302 -595.86121 0 1628700 -595.86121 -595.86121 0.2029334 0.077531367 0.29342499 0.23784385 -595.86121 0 1628800 -595.86121 -595.86121 0.052220725 0.11223244 0.020757526 0.023672203 -595.86121 0 1628900 -595.86121 -595.86121 -0.0062042495 0.011120305 -0.01407513 -0.015657924 -595.86121 0 1629000 -595.86121 -595.86121 -0.029246326 -0.022772672 -0.06130947 -0.0036568353 -595.86121 0 1629032 -595.86121 -595.86121 -0.030494678 -0.051048567 0.0043832038 -0.044818672 -595.86121 0 Loop time of 1.46235 on 1 procs for 849 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.846199666 -595.86120692 -595.86120692 Force two-norm initial, final = 3.91408 0.000119487 Force max component initial, final = 3.79308 8.68113e-05 Final line search alpha, max atom move = 1 8.68113e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 73.60 Neigh | 0.19003 | 0.19003 | 0.19003 | 0.0 | 13.00 Comm | 0.060536 | 0.060536 | 0.060536 | 0.0 | 4.14 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.09 Other | | 0.134 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 186 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629032 -595.69036 -595.69036 537.11388 -167.49569 42.816302 1736.021 -595.69036 0 1629100 -595.69925 -595.69925 -11.954349 -15.728141 -9.1444079 -10.990498 -595.69925 0 1629200 -595.69952 -595.69952 -0.0491878 -0.95685836 -0.19071138 1.0000063 -595.69952 0 1629300 -595.69953 -595.69953 0.23970237 0.030117076 0.46300404 0.225986 -595.69953 0 1629400 -595.69953 -595.69953 0.0057650808 0.019793365 0.0062605345 -0.0087586569 -595.69953 0 1629500 -595.69953 -595.69953 0.00032264074 0.0013029806 0.0032137983 -0.0035488566 -595.69953 0 1629600 -595.69953 -595.69953 0.0025165448 0.0012839989 0.0033924547 0.0028731808 -595.69953 0 1629700 -595.69953 -595.69953 6.7903181e-05 9.0566465e-05 -5.2292351e-05 0.00016543543 -595.69953 0 1629800 -595.69953 -595.69953 -1.9548519e-06 -1.1322859e-05 -8.0677749e-06 1.3526079e-05 -595.69953 0 1629900 -595.69953 -595.69953 1.105706e-08 8.2011979e-09 3.0676373e-09 2.1902344e-08 -595.69953 0 Loop time of 1.74278 on 1 procs for 868 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.690355999 -595.699526055 -595.699526055 Force two-norm initial, final = 3.04681 5.77199e-11 Force max component initial, final = 2.95211 3.7245e-11 Final line search alpha, max atom move = 1 3.7245e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 73.95 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 9.48 Comm | 0.097947 | 0.097947 | 0.097947 | 0.0 | 5.62 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.07 Other | | 0.1893 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 141 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629900 -595.57833 -595.57833 396.05103 -106.51898 39.815308 1254.8568 -595.57833 0 1630000 -595.58312 -595.58312 1.2470227 -1.1170315 1.1706147 3.687485 -595.58312 0 1630100 -595.58317 -595.58317 -7.5719281 -12.968292 -6.0914371 -3.6560553 -595.58317 0 1630200 -595.58317 -595.58317 0.073855084 -0.85951051 1.2912439 -0.21016816 -595.58317 0 1630300 -595.58317 -595.58317 0.33171589 0.30319055 0.43852218 0.25343494 -595.58317 0 1630400 -595.58317 -595.58317 -0.015543911 -0.016911814 -0.013420738 -0.016299181 -595.58317 0 1630500 -595.58317 -595.58317 -0.0008273413 -0.00074522177 -0.0028150691 0.001078267 -595.58317 0 1630600 -595.58317 -595.58317 -0.00099336079 -0.0012804878 -4.578234e-05 -0.0016538122 -595.58317 0 1630700 -595.58317 -595.58317 3.1342545e-06 1.1052438e-05 -7.0320775e-06 5.3824031e-06 -595.58317 0 1630800 -595.58317 -595.58317 2.6171147e-09 2.1257612e-08 -3.6422919e-09 -9.7639761e-09 -595.58317 0 1630816 -595.58317 -595.58317 -2.7374881e-09 -4.2545048e-09 -1.3142393e-09 -2.6437203e-09 -595.58317 0 Loop time of 1.64986 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.578334429 -595.583170088 -595.583170088 Force two-norm initial, final = 2.19996 1.44172e-11 Force max component initial, final = 2.13444 7.23816e-12 Final line search alpha, max atom move = 1 7.23816e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 75.15 Neigh | 0.17594 | 0.17594 | 0.17594 | 0.0 | 10.66 Comm | 0.06993 | 0.06993 | 0.06993 | 0.0 | 4.24 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.09 Other | | 0.1623 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630816 -595.50849 -595.50849 238.91986 -81.766931 20.636812 777.8897 -595.50849 0 1630900 -595.51034 -595.51034 -2.6883936 -2.8039182 -2.6188198 -2.6424427 -595.51034 0 1631000 -595.51037 -595.51037 0.64815339 -1.0393781 2.5817259 0.40211228 -595.51037 0 1631100 -595.51037 -595.51037 -0.30449799 -0.49826698 -0.34386548 -0.071361498 -595.51037 0 1631200 -595.51037 -595.51037 0.028309293 0.16348297 0.04958484 -0.12813993 -595.51037 0 1631294 -595.51037 -595.51037 0.0022887091 0.069701139 -0.041222984 -0.021612027 -595.51037 0 Loop time of 0.860628 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.508485898 -595.510373556 -595.510373556 Force two-norm initial, final = 1.36597 0.000149269 Force max component initial, final = 1.3234 0.000118596 Final line search alpha, max atom move = 1 0.000118596 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61704 | 0.61704 | 0.61704 | 0.0 | 71.70 Neigh | 0.12824 | 0.12824 | 0.12824 | 0.0 | 14.90 Comm | 0.036576 | 0.036576 | 0.036576 | 0.0 | 4.25 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.08 Other | | 0.07789 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51872 ave 51872 max 51872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51872 Ave neighs/atom = 447.172 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631294 -595.48014 -595.48014 104.25352 -17.895244 8.6611514 321.99465 -595.48014 0 1631300 -595.48034 -595.48034 -86.202487 -100.70243 -82.56801 -75.337022 -595.48034 0 1631400 -595.48046 -595.48046 1.9579008 -0.85707536 3.0479278 3.6828501 -595.48046 0 1631500 -595.48046 -595.48046 0.022498827 0.13537392 -0.085915688 0.018038248 -595.48046 0 1631564 -595.48046 -595.48046 -0.086914938 -0.034415302 0.015265546 -0.24159506 -595.48046 0 Loop time of 0.529049 on 1 procs for 270 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.480136452 -595.48046182 -595.48046182 Force two-norm initial, final = 0.563046 0.000494677 Force max component initial, final = 0.547865 0.000411069 Final line search alpha, max atom move = 1 0.000411069 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 68.44 Neigh | 0.094321 | 0.094321 | 0.094321 | 0.0 | 17.83 Comm | 0.024299 | 0.024299 | 0.024299 | 0.0 | 4.59 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.08 Other | | 0.04779 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631564 -595.49301 -595.49301 -34.616669 24.744467 -2.9632028 -125.63127 -595.49301 0 1631600 -595.49306 -595.49306 4.807855 3.8778135 -0.29567572 10.841427 -595.49306 0 1631700 -595.49306 -595.49306 -1.6662567 -4.3500653 1.8450022 -2.493707 -595.49306 0 1631800 -595.49306 -595.49306 -0.1614269 -0.34213606 0.0063456909 -0.14849034 -595.49306 0 1631900 -595.49306 -595.49306 0.0063985276 0.025342832 0.023068441 -0.02921569 -595.49306 0 1632000 -595.49306 -595.49306 6.0214668e-07 -4.2891968e-06 -9.8483551e-05 0.00010457919 -595.49306 0 1632100 -595.49306 -595.49306 3.3859755e-08 -3.7608133e-06 6.5489143e-06 -2.6865217e-06 -595.49306 0 1632200 -595.49306 -595.49306 8.1770827e-08 3.1955084e-07 -8.355445e-08 9.3160896e-09 -595.49306 0 1632260 -595.49306 -595.49306 6.3568819e-09 6.7134256e-09 9.8810797e-09 2.4761405e-09 -595.49306 0 Loop time of 1.19772 on 1 procs for 696 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.493007411 -595.49305927 -595.49305927 Force two-norm initial, final = 0.223609 3.48243e-11 Force max component initial, final = 0.213769 1.6813e-11 Final line search alpha, max atom move = 1 1.6813e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98017 | 0.98017 | 0.98017 | 0.0 | 81.84 Neigh | 0.049502 | 0.049502 | 0.049502 | 0.0 | 4.13 Comm | 0.045839 | 0.045839 | 0.045839 | 0.0 | 3.83 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.09 Other | | 0.1208 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632260 -595.54701 -595.54701 -169.67862 50.046306 1.2148975 -560.29706 -595.54701 0 1632300 -595.54798 -595.54798 6.5436974 1.9296051 4.9158461 12.785641 -595.54798 0 1632400 -595.54805 -595.54805 -0.035030279 0.71074424 3.2999728 -4.1158079 -595.54805 0 1632500 -595.54806 -595.54806 -0.5595536 0.41627407 -0.72396 -1.3709749 -595.54806 0 1632600 -595.54806 -595.54806 -0.034550124 -0.15425064 -0.096581914 0.14718219 -595.54806 0 1632700 -595.54806 -595.54806 -0.0018939867 -0.049734981 -0.0064961802 0.050549201 -595.54806 0 1632800 -595.54806 -595.54806 0.00044090923 0.018872887 -0.095697822 0.078147663 -595.54806 0 1632900 -595.54806 -595.54806 0.00068621033 -0.012902642 0.0039218499 0.011039423 -595.54806 0 1633000 -595.54806 -595.54806 0.0050522397 0.00094388544 0.0091352575 0.0050775761 -595.54806 0 1633100 -595.54806 -595.54806 3.4767568e-06 7.7652794e-06 2.3648243e-05 -2.0983252e-05 -595.54806 0 1633200 -595.54806 -595.54806 1.9839514e-07 1.6702847e-06 7.827715e-08 -1.1533765e-06 -595.54806 0 1633267 -595.54806 -595.54806 -1.3689916e-07 -1.8806388e-07 -1.0273839e-07 -1.1989521e-07 -595.54806 0 Loop time of 1.72735 on 1 procs for 1007 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.547009592 -595.548055579 -595.548055579 Force two-norm initial, final = 0.982324 4.18181e-10 Force max component initial, final = 0.953363 3.19965e-10 Final line search alpha, max atom move = 1 3.19965e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 79.18 Neigh | 0.10669 | 0.10669 | 0.10669 | 0.0 | 6.18 Comm | 0.07166 | 0.07166 | 0.07166 | 0.0 | 4.15 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.10 Other | | 0.1792 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51863 ave 51863 max 51863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51863 Ave neighs/atom = 447.095 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633267 -595.64294 -595.64294 -294.17159 105.66221 -7.1476978 -981.02927 -595.64294 0 1633300 -595.64585 -595.64585 9.0152418 -37.941533 22.551473 42.435786 -595.64585 0 1633400 -595.64618 -595.64618 1.0254419 -2.1554297 2.9609488 2.2708068 -595.64618 0 1633500 -595.64619 -595.64619 -3.2668106 -3.0496567 -4.904704 -1.8460713 -595.64619 0 1633600 -595.64619 -595.64619 -0.24566916 -0.033328702 0.08016203 -0.78384081 -595.64619 0 1633700 -595.64619 -595.64619 -0.22468125 -0.066277855 -0.63366113 0.025895236 -595.64619 0 1633800 -595.64619 -595.64619 -0.04682936 0.035072982 0.015462028 -0.19102309 -595.64619 0 1633900 -595.64619 -595.64619 -0.069551997 0.039051909 -0.20104 -0.046667896 -595.64619 0 1634000 -595.64619 -595.64619 0.0057716991 0.0071796104 0.0040370011 0.0060984857 -595.64619 0 1634077 -595.64619 -595.64619 -0.012747295 0.0034491341 -0.0069699679 -0.034721053 -595.64619 0 Loop time of 1.42473 on 1 procs for 810 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.642939004 -595.646191909 -595.646191909 Force two-norm initial, final = 1.72308 6.06418e-05 Force max component initial, final = 1.6691 5.90737e-05 Final line search alpha, max atom move = 1 5.90737e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 76.43 Neigh | 0.13572 | 0.13572 | 0.13572 | 0.0 | 9.53 Comm | 0.057214 | 0.057214 | 0.057214 | 0.0 | 4.02 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.08 Other | | 0.1415 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634077 -595.78202 -595.78202 -445.84345 112.91781 -43.37024 -1407.0779 -595.78202 0 1634100 -595.788 -595.788 -91.075601 -55.422169 -54.661917 -163.14272 -595.788 0 1634200 -595.78879 -595.78879 3.9221372 12.787178 -21.9686 20.947833 -595.78879 0 1634300 -595.7888 -595.7888 -1.5603831 -1.4601231 -1.2390312 -1.9819949 -595.7888 0 1634400 -595.7888 -595.7888 -3.0029775 -2.7379606 -3.7302606 -2.5407111 -595.7888 0 1634500 -595.7888 -595.7888 -0.43492232 -0.024224984 -0.16968159 -1.1108604 -595.7888 0 1634600 -595.7888 -595.7888 -0.35391251 -0.61922421 -0.66253033 0.22001701 -595.7888 0 1634700 -595.7888 -595.7888 -0.12541154 -0.18689044 -0.17464968 -0.014694499 -595.7888 0 1634800 -595.7888 -595.7888 -0.0079830733 0.0224735 -0.057221642 0.010798922 -595.7888 0 1634900 -595.7888 -595.7888 -0.00031948262 -0.0018591235 0.00059002483 0.00031065083 -595.7888 0 1635000 -595.7888 -595.7888 -3.3583625e-05 -0.00023952651 -0.00050763998 0.00064641562 -595.7888 0 1635100 -595.7888 -595.7888 1.290833e-06 -6.2714919e-06 4.5017444e-06 5.6422465e-06 -595.7888 0 1635192 -595.7888 -595.7888 -2.9216647e-08 -3.0949171e-08 -2.9500419e-08 -2.720035e-08 -595.7888 0 Loop time of 1.92327 on 1 procs for 1115 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.782018373 -595.788799907 -595.788799907 Force two-norm initial, final = 2.46583 1.30866e-10 Force max component initial, final = 2.39359 5.26346e-11 Final line search alpha, max atom move = 1 5.26346e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 76.10 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 9.44 Comm | 0.077825 | 0.077825 | 0.077825 | 0.0 | 4.05 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.02 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.08 Other | | 0.1985 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635192 -595.9659 -595.9659 -571.01401 146.33747 -45.825612 -1813.5539 -595.9659 0 1635200 -595.97383 -595.97383 -783.38379 -934.02472 -773.91108 -642.21556 -595.97383 0 1635300 -595.97719 -595.97719 72.886932 113.48853 41.274312 63.897955 -595.97719 0 1635400 -595.9774 -595.9774 -5.3949961 -15.460421 10.591164 -11.315731 -595.9774 0 1635500 -595.97741 -595.97741 2.2150893 0.86969175 5.8608134 -0.085237408 -595.97741 0 1635600 -595.97741 -595.97741 0.57449757 0.80240148 0.42580068 0.49529057 -595.97741 0 1635700 -595.97741 -595.97741 -0.057304424 0.0032323326 -0.12185351 -0.053292091 -595.97741 0 1635747 -595.97741 -595.97741 0.010942599 0.0074713753 0.016135318 0.0092211024 -595.97741 0 Loop time of 1.14049 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.965899166 -595.977406663 -595.977406663 Force two-norm initial, final = 3.17799 4.23304e-05 Force max component initial, final = 3.08433 2.74341e-05 Final line search alpha, max atom move = 1 2.74341e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74873 | 0.74873 | 0.74873 | 0.0 | 65.65 Neigh | 0.24226 | 0.24226 | 0.24226 | 0.0 | 21.24 Comm | 0.049528 | 0.049528 | 0.049528 | 0.0 | 4.34 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.07 Other | | 0.09896 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635747 -596.19637 -596.19637 -706.46499 156.79698 -63.068165 -2213.1238 -596.19637 0 1635800 -596.21289 -596.21289 -16.055299 -22.394921 -18.130664 -7.6403132 -596.21289 0 1635900 -596.21385 -596.21385 -6.4062646 -4.4364828 -11.3461 -3.4362113 -596.21385 0 1636000 -596.21386 -596.21386 0.56733201 1.2411625 -0.15633002 0.6171636 -596.21386 0 1636100 -596.21386 -596.21386 -1.7124824 1.4121806 -0.76579675 -5.7838311 -596.21386 0 1636200 -596.21386 -596.21386 0.15238915 0.18747925 0.094356465 0.17533173 -596.21386 0 1636300 -596.21386 -596.21386 -0.00051560029 -0.055521134 0.048466307 0.0055080259 -596.21386 0 1636400 -596.21386 -596.21386 -0.0033411226 0.00019456506 -0.012205114 0.001987181 -596.21386 0 1636500 -596.21386 -596.21386 -0.0010157486 -0.0013512146 -0.001324509 -0.00037152229 -596.21386 0 1636600 -596.21386 -596.21386 3.024066e-09 5.3699602e-09 8.9842143e-09 -5.2819764e-09 -596.21386 0 1636658 -596.21386 -596.21386 -1.8247225e-09 -2.5232838e-08 -7.0095934e-10 2.045963e-08 -596.21386 0 Loop time of 1.67265 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.196370168 -596.213858114 -596.213858114 Force two-norm initial, final = 3.87584 5.6284e-11 Force max component initial, final = 3.76275 4.28833e-11 Final line search alpha, max atom move = 1 4.28833e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.222 | 1.222 | 1.222 | 0.0 | 73.05 Neigh | 0.21669 | 0.21669 | 0.21669 | 0.0 | 12.95 Comm | 0.071633 | 0.071633 | 0.071633 | 0.0 | 4.28 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.09 Other | | 0.1605 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636658 -596.47509 -596.47509 -822.18142 168.72257 -61.150848 -2574.116 -596.47509 0 1636700 -596.49826 -596.49826 40.647223 97.54497 -14.288133 38.684831 -596.49826 0 1636800 -596.49946 -596.49946 -5.3029014 -3.4695211 -6.1389732 -6.30021 -596.49946 0 1636900 -596.49947 -596.49947 0.68098383 1.4984078 0.089378392 0.45516528 -596.49947 0 1637000 -596.49947 -596.49947 -1.0347214 -3.2730476 -0.14961071 0.31849396 -596.49947 0 1637100 -596.49948 -596.49948 -0.43289829 0.12824018 -1.2034667 -0.22346831 -596.49948 0 1637200 -596.49948 -596.49948 -0.0011119156 -0.39211263 0.044010326 0.34476656 -596.49948 0 1637300 -596.49948 -596.49948 0.055341289 0.088072205 -0.012690759 0.09064242 -596.49948 0 1637400 -596.49948 -596.49948 -0.001415683 -0.0072340151 -0.0094695327 0.012456499 -596.49948 0 1637500 -596.49948 -596.49948 -1.1933858e-06 1.3950421e-07 -1.065013e-06 -2.6546486e-06 -596.49948 0 1637566 -596.49948 -596.49948 1.3638489e-08 1.3562361e-08 -8.4433324e-11 2.7437539e-08 -596.49948 0 Loop time of 1.65118 on 1 procs for 908 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.475088952 -596.499475385 -596.499475385 Force two-norm initial, final = 4.50781 1.47075e-10 Force max component initial, final = 4.37489 4.66325e-11 Final line search alpha, max atom move = 1 4.66325e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2231 | 1.2231 | 1.2231 | 0.0 | 74.07 Neigh | 0.19565 | 0.19565 | 0.19565 | 0.0 | 11.85 Comm | 0.067611 | 0.067611 | 0.067611 | 0.0 | 4.09 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.02 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.09 Other | | 0.1631 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637566 -596.8019 -596.8019 -953.31118 138.32045 -66.360419 -2931.8936 -596.8019 0 1637600 -596.83135 -596.83135 -197.96332 -202.25034 -426.4261 34.786494 -596.83135 0 1637700 -596.83401 -596.83401 15.300409 22.746762 8.9411586 14.213308 -596.83401 0 1637800 -596.83411 -596.83411 -1.2760103 -1.8529515 0.17260052 -2.14768 -596.83411 0 1637900 -596.83412 -596.83412 -1.5583268 -0.98524544 -0.83773027 -2.8520046 -596.83412 0 1638000 -596.83412 -596.83412 -1.1525182 -1.7118838 -2.0800215 0.33435073 -596.83412 0 1638100 -596.83412 -596.83412 0.038220042 0.37868487 -0.019762022 -0.24426272 -596.83412 0 1638200 -596.83412 -596.83412 0.5971498 0.93528953 0.4800467 0.37611316 -596.83412 0 1638300 -596.83412 -596.83412 -0.0064079336 0.029882398 0.0046389066 -0.053745105 -596.83412 0 1638400 -596.83412 -596.83412 0.026090528 0.029820803 0.031461179 0.016989602 -596.83412 0 1638500 -596.83412 -596.83412 0.013544007 0.01016249 0.00072241043 0.029747121 -596.83412 0 1638600 -596.83412 -596.83412 0.0029124922 0.0045370013 0.01366104 -0.0094605645 -596.83412 0 1638700 -596.83412 -596.83412 1.5394475e-05 -1.66225e-05 -8.3315458e-06 7.113747e-05 -596.83412 0 1638800 -596.83412 -596.83412 -4.5057792e-08 1.3098703e-06 -3.1675829e-06 1.7225392e-06 -596.83412 0 1638899 -596.83412 -596.83412 1.4606967e-08 -1.0124635e-08 5.1818312e-08 2.1272237e-09 -596.83412 0 Loop time of 2.32815 on 1 procs for 1333 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.801903456 -596.834120412 -596.834120412 Force two-norm initial, final = 5.12857 9.32207e-11 Force max component initial, final = 4.98083 8.79928e-11 Final line search alpha, max atom move = 1 8.79928e-11 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7924 | 1.7924 | 1.7924 | 0.0 | 76.99 Neigh | 0.21226 | 0.21226 | 0.21226 | 0.0 | 9.12 Comm | 0.09494 | 0.09494 | 0.09494 | 0.0 | 4.08 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.02 Modify | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 0.09 Other | | 0.2259 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 200 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638899 -597.1744 -597.1744 -1055.6463 109.03161 -48.905399 -3227.0651 -597.1744 0 1638900 -597.17608 -597.17608 464.17021 738.90738 662.40684 -8.8035925 -597.17608 0 1639000 -597.21385 -597.21385 58.219254 146.25151 51.649139 -23.242882 -597.21385 0 1639100 -597.21416 -597.21416 1.4260029 7.5834724 -10.476034 7.1705706 -597.21416 0 1639200 -597.21417 -597.21417 3.9279605 -2.3458331 6.4213486 7.7083659 -597.21417 0 1639300 -597.21418 -597.21418 -0.41791953 0.41115935 -0.62042764 -1.0444903 -597.21418 0 1639400 -597.21418 -597.21418 -0.023877839 -0.0069390838 -0.065824374 0.0011299412 -597.21418 0 1639500 -597.21418 -597.21418 -0.00034209693 -0.00098745907 -0.00013641081 9.7579092e-05 -597.21418 0 1639600 -597.21418 -597.21418 -1.6260485e-06 2.1790012e-06 -3.803796e-06 -3.2533508e-06 -597.21418 0 1639700 -597.21418 -597.21418 7.0808667e-08 1.1595165e-07 3.4801767e-08 6.1672586e-08 -597.21418 0 1639713 -597.21418 -597.21418 -1.6465927e-08 2.927487e-08 -1.0574396e-07 2.7071306e-08 -597.21418 0 Loop time of 1.55323 on 1 procs for 814 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.174399543 -597.214175422 -597.214175422 Force two-norm initial, final = 5.64121 1.92324e-10 Force max component initial, final = 5.47958 1.79469e-10 Final line search alpha, max atom move = 1 1.79469e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 71.48 Neigh | 0.22445 | 0.22445 | 0.22445 | 0.0 | 14.45 Comm | 0.068906 | 0.068906 | 0.068906 | 0.0 | 4.44 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.09 Other | | 0.1478 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 207 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639713 -597.58329 -597.58329 -1121.9268 57.13187 -32.604838 -3390.3075 -597.58329 0 1639800 -597.62718 -597.62718 34.676542 86.542237 12.883666 4.6037229 -597.62718 0 1639900 -597.62835 -597.62835 1.888534 14.098542 -0.87090818 -7.5620319 -597.62835 0 1640000 -597.62836 -597.62836 -12.060999 -2.9165086 -22.136264 -11.130226 -597.62836 0 1640100 -597.62837 -597.62837 0.93028157 2.6352006 1.8368849 -1.6812407 -597.62837 0 1640200 -597.62837 -597.62837 -0.39509394 -0.16719614 -0.74674469 -0.27134099 -597.62837 0 1640300 -597.62837 -597.62837 -0.18974272 0.66315435 0.23989565 -1.4722781 -597.62837 0 1640400 -597.62837 -597.62837 -0.10725491 -0.27091265 -0.058811539 0.0079594609 -597.62837 0 1640500 -597.62837 -597.62837 0.0017433294 0.001399281 0.0012240774 0.00260663 -597.62837 0 1640600 -597.62837 -597.62837 -1.2699025e-05 -3.9705186e-05 5.4820146e-05 -5.3212034e-05 -597.62837 0 1640670 -597.62837 -597.62837 5.8300606e-07 -4.1823971e-06 -8.6864118e-06 1.4617827e-05 -597.62837 0 Loop time of 1.79819 on 1 procs for 957 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.58328706 -597.628367705 -597.628367705 Force two-norm initial, final = 5.92712 3.07668e-08 Force max component initial, final = 5.7537 2.48092e-08 Final line search alpha, max atom move = 1 2.48092e-08 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 71.10 Neigh | 0.27129 | 0.27129 | 0.27129 | 0.0 | 15.09 Comm | 0.079149 | 0.079149 | 0.079149 | 0.0 | 4.40 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.09 Other | | 0.1673 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 248 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640670 -598.00886 -598.00886 -1142.2631 -35.829363 6.8715544 -3397.8315 -598.00886 0 1640700 -598.05116 -598.05116 10.752432 92.809151 -120.12351 59.571653 -598.05116 0 1640800 -598.05467 -598.05467 -70.398906 -71.299469 -56.510362 -83.386886 -598.05467 0 1640900 -598.05491 -598.05491 22.802791 11.213421 27.97558 29.21937 -598.05491 0 1641000 -598.05491 -598.05491 -0.87602059 -2.1740803 1.6878058 -2.1417873 -598.05491 0 1641100 -598.05492 -598.05492 -1.9619954 -1.4504039 -2.236506 -2.1990763 -598.05492 0 1641200 -598.05492 -598.05492 -0.94239871 -0.84562213 -0.76316628 -1.2184077 -598.05492 0 1641300 -598.05492 -598.05492 -0.68428328 -0.42242881 -0.56416814 -1.0662529 -598.05492 0 1641400 -598.05492 -598.05492 -0.1627574 -0.32277216 -0.30633186 0.14083183 -598.05492 0 1641500 -598.05492 -598.05492 -0.22616313 -0.20910217 -0.092940035 -0.37644717 -598.05492 0 1641600 -598.05492 -598.05492 0.00078359932 -0.00071645428 0.00063641404 0.0024308382 -598.05492 0 1641700 -598.05492 -598.05492 -4.6627996e-06 -6.8840477e-06 -8.2133033e-06 1.1089522e-06 -598.05492 0 1641800 -598.05492 -598.05492 -3.1742024e-07 -2.2885854e-06 1.877089e-06 -5.4076439e-07 -598.05492 0 1641838 -598.05492 -598.05492 1.526468e-09 1.4115266e-09 -3.0708351e-09 6.2387124e-09 -598.05492 0 Loop time of 2.1069 on 1 procs for 1168 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.008863892 -598.054916036 -598.054916036 Force two-norm initial, final = 5.94155 2.72323e-11 Force max component initial, final = 5.76329 1.05827e-11 Final line search alpha, max atom move = 1 1.05827e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5644 | 1.5644 | 1.5644 | 0.0 | 74.25 Neigh | 0.24309 | 0.24309 | 0.24309 | 0.0 | 11.54 Comm | 0.091088 | 0.091088 | 0.091088 | 0.0 | 4.32 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.02 Modify | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 0.09 Other | | 0.206 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 224 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641838 -598.41706 -598.41706 -1080.3887 -166.49411 75.214914 -3149.8869 -598.41706 0 1641900 -598.45525 -598.45525 156.81662 239.15924 -118.04331 349.33393 -598.45525 0 1642000 -598.45696 -598.45696 -17.042314 12.159665 -9.8603216 -53.426287 -598.45696 0 1642100 -598.457 -598.457 -1.0939234 -2.5077868 -0.65246727 -0.12151595 -598.457 0 1642200 -598.457 -598.457 4.1804903 0.089549971 7.0986916 5.3532292 -598.457 0 1642300 -598.457 -598.457 0.4308094 0.21939926 0.74675942 0.32626952 -598.457 0 1642400 -598.457 -598.457 -0.00026450526 -0.00068253584 -9.8151861e-05 -1.2828061e-05 -598.457 0 1642407 -598.457 -598.457 0.00015016853 0.00035411369 0.0003002936 -0.00020390168 -598.457 0 Loop time of 1.17167 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.417059586 -598.457002711 -598.457002711 Force two-norm initial, final = 5.51787 2.51783e-06 Force max component initial, final = 5.33987 5.99957e-07 Final line search alpha, max atom move = 1 5.99957e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76129 | 0.76129 | 0.76129 | 0.0 | 64.97 Neigh | 0.2573 | 0.2573 | 0.2573 | 0.0 | 21.96 Comm | 0.05149 | 0.05149 | 0.05149 | 0.0 | 4.39 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.07 Other | | 0.1005 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642407 -598.75726 -598.75726 -897.01323 -321.81976 172.2079 -2541.4278 -598.75726 0 1642500 -598.78268 -598.78268 -24.781675 -2.4371065 -34.172278 -37.735641 -598.78268 0 1642600 -598.7831 -598.7831 -0.084074828 6.9141616 -7.7189295 0.55254338 -598.7831 0 1642700 -598.78311 -598.78311 -6.2127337 -4.4909375 -19.437343 5.2900795 -598.78311 0 1642800 -598.78311 -598.78311 0.087425303 0.11639947 0.18471829 -0.038841853 -598.78311 0 1642900 -598.78311 -598.78311 -0.0046300522 0.028717513 -0.020218283 -0.022389386 -598.78311 0 1643000 -598.78311 -598.78311 -0.028664689 -0.019220656 -0.058679311 -0.0080941006 -598.78311 0 1643100 -598.78311 -598.78311 -0.00032962048 -0.0031977007 0.0010945126 0.0011143267 -598.78311 0 1643177 -598.78311 -598.78311 9.4899583e-07 2.9990913e-05 9.5799161e-06 -3.6723841e-05 -598.78311 0 Loop time of 1.50967 on 1 procs for 770 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.75725772 -598.783110141 -598.783110141 Force two-norm initial, final = 4.48966 1.04648e-07 Force max component initial, final = 4.30628 6.22311e-08 Final line search alpha, max atom move = 1 6.22311e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 68.99 Neigh | 0.27359 | 0.27359 | 0.27359 | 0.0 | 18.12 Comm | 0.063247 | 0.063247 | 0.063247 | 0.0 | 4.19 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.07 Other | | 0.1299 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 242 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643177 -598.97047 -598.97047 -546.22812 -438.33905 335.28182 -1535.6271 -598.97047 0 1643200 -598.97872 -598.97872 187.59567 604.81103 -112.07227 70.048264 -598.97872 0 1643300 -598.97977 -598.97977 4.215395 2.5289473 7.8438096 2.2734279 -598.97977 0 1643400 -598.97982 -598.97982 -0.32685014 -0.37642684 -0.0024431981 -0.6016804 -598.97982 0 1643500 -598.97982 -598.97982 1.8573318 -0.66425915 -1.0001509 7.2364055 -598.97982 0 1643600 -598.97982 -598.97982 0.15260494 -0.21904841 0.56923748 0.10762576 -598.97982 0 1643700 -598.97982 -598.97982 0.088519808 0.23064044 -0.42879091 0.46370989 -598.97982 0 1643800 -598.97982 -598.97982 -1.6127497e-05 -0.37207356 0.12430053 0.24772465 -598.97982 0 1643900 -598.97982 -598.97982 0.024253098 0.10636625 0.0080085043 -0.041615464 -598.97982 0 1644000 -598.97982 -598.97982 0.10390124 0.06902739 0.091151619 0.15152472 -598.97982 0 1644100 -598.97982 -598.97982 0.014989815 0.002659287 0.024285773 0.018024386 -598.97982 0 1644155 -598.97982 -598.97982 -0.0087606499 -0.021335212 -0.013684741 0.0087380025 -598.97982 0 Loop time of 1.72323 on 1 procs for 978 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.97047498 -598.979821483 -598.979821483 Force two-norm initial, final = 2.8468 6.20516e-05 Force max component initial, final = 2.60103 3.61308e-05 Final line search alpha, max atom move = 1 3.61308e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 74.81 Neigh | 0.18909 | 0.18909 | 0.18909 | 0.0 | 10.97 Comm | 0.074528 | 0.074528 | 0.074528 | 0.0 | 4.32 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.02 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.09 Other | | 0.1684 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52162 ave 52162 max 52162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52162 Ave neighs/atom = 449.672 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644155 -599.01846 -599.01846 -127.9839 -569.52536 483.97942 -298.40576 -599.01846 0 1644200 -599.01889 -599.01889 1.3872333 9.6753831 -12.571691 7.0580077 -599.01889 0 1644300 -599.01891 -599.01891 3.6312302 -0.94346024 7.5471149 4.2900358 -599.01891 0 1644400 -599.01891 -599.01891 -0.13084346 -0.14989966 -0.084221329 -0.15840939 -599.01891 0 1644500 -599.01891 -599.01891 -0.032817229 -0.10460392 -0.019528337 0.025680568 -599.01891 0 1644600 -599.01891 -599.01891 5.957085e-05 -0.00010076267 -0.00015776814 0.00043724335 -599.01891 0 1644631 -599.01891 -599.01891 -0.00053852496 -0.00054315839 -0.0005842351 -0.00048818139 -599.01891 0 Loop time of 0.840553 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.01845582 -599.018908117 -599.018908117 Force two-norm initial, final = 1.3692 1.59942e-06 Force max component initial, final = 0.964447 9.89172e-07 Final line search alpha, max atom move = 1 9.89172e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61883 | 0.61883 | 0.61883 | 0.0 | 73.62 Neigh | 0.10681 | 0.10681 | 0.10681 | 0.0 | 12.71 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 4.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.07 Other | | 0.08005 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644631 -598.9098 -598.9098 291.69567 -622.74297 593.73384 904.09613 -598.9098 0 1644700 -598.91286 -598.91286 -24.587644 19.397971 13.930809 -107.09171 -598.91286 0 1644800 -598.91297 -598.91297 2.7779005 2.9173952 4.8979526 0.51835377 -598.91297 0 1644900 -598.91298 -598.91298 0.59137374 1.3090032 1.3943391 -0.92922103 -598.91298 0 1645000 -598.91298 -598.91298 -0.017381824 -0.043554963 0.084151253 -0.092741761 -598.91298 0 1645100 -598.91298 -598.91298 -0.00040356539 -0.0076578996 -0.00166804 0.0081152434 -598.91298 0 1645129 -598.91298 -598.91298 -0.00013330212 0.00018940897 0.00015486515 -0.00074418046 -598.91298 0 Loop time of 0.955506 on 1 procs for 498 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.90979629 -598.912975789 -598.912975789 Force two-norm initial, final = 2.15242 9.8178e-06 Force max component initial, final = 1.53094 2.24147e-06 Final line search alpha, max atom move = 1 2.24147e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68568 | 0.68568 | 0.68568 | 0.0 | 71.76 Neigh | 0.13544 | 0.13544 | 0.13544 | 0.0 | 14.18 Comm | 0.042203 | 0.042203 | 0.042203 | 0.0 | 4.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.09112 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645129 -598.69544 -598.69544 627.2175 -586.80759 651.16959 1817.2905 -598.69544 0 1645200 -598.70661 -598.70661 -11.337481 -8.7503174 -13.786733 -11.475391 -598.70661 0 1645300 -598.70695 -598.70695 -7.4154581 -3.6967839 -10.366803 -8.1827879 -598.70695 0 1645400 -598.70696 -598.70696 0.26722051 0.48215991 0.99352725 -0.67402563 -598.70696 0 1645500 -598.70696 -598.70696 1.0027256 1.4196251 1.7078214 -0.1192696 -598.70696 0 1645600 -598.70696 -598.70696 0.0032683008 9.7543014e-05 -0.031605139 0.041312499 -598.70696 0 1645675 -598.70696 -598.70696 -0.0034404794 -0.004265147 -0.0015895781 -0.0044667131 -598.70696 0 Loop time of 1.09295 on 1 procs for 546 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.695437071 -598.706958975 -598.706958975 Force two-norm initial, final = 3.51064 1.10021e-05 Force max component initial, final = 3.07763 7.56401e-06 Final line search alpha, max atom move = 1 7.56401e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75503 | 0.75503 | 0.75503 | 0.0 | 69.08 Neigh | 0.18891 | 0.18891 | 0.18891 | 0.0 | 17.28 Comm | 0.047717 | 0.047717 | 0.047717 | 0.0 | 4.37 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.1002 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645675 -598.91845 -598.91845 -625.92485 -118.56571 -4.4210218 -1754.7878 -598.91845 0 1645700 -598.92937 -598.92937 -99.643915 -68.662742 81.211073 -311.48008 -598.92937 0 1645800 -598.93051 -598.93051 -11.632709 9.3387393 -6.0478631 -38.189004 -598.93051 0 1645900 -598.93057 -598.93057 -17.216459 -11.908644 -23.964269 -15.776466 -598.93057 0 1646000 -598.93057 -598.93057 0.61544107 3.7565405 -3.2678592 1.3576419 -598.93057 0 1646100 -598.93057 -598.93057 0.17147727 0.181344 -0.014224137 0.34731194 -598.93057 0 1646200 -598.93057 -598.93057 0.23310519 0.2036206 -0.067425673 0.56312064 -598.93057 0 1646300 -598.93057 -598.93057 0.076396084 0.0087577275 0.031641219 0.1887893 -598.93057 0 1646400 -598.93057 -598.93057 -0.030099209 -0.014727573 -0.040524673 -0.035045381 -598.93057 0 1646500 -598.93057 -598.93057 0.0018493229 0.0003502124 -0.0080215471 0.013219303 -598.93057 0 1646600 -598.93057 -598.93057 5.1861138e-05 3.3350593e-05 6.6161804e-05 5.6071019e-05 -598.93057 0 1646630 -598.93057 -598.93057 5.6814929e-06 1.8556664e-05 3.3163614e-06 -4.8285468e-06 -598.93057 0 Loop time of 1.79567 on 1 procs for 955 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.91844545 -598.930569312 -598.930569312 Force two-norm initial, final = 3.07801 3.90748e-08 Force max component initial, final = 2.97246 3.14251e-08 Final line search alpha, max atom move = 1 3.14251e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 73.25 Neigh | 0.23136 | 0.23136 | 0.23136 | 0.0 | 12.88 Comm | 0.074509 | 0.074509 | 0.074509 | 0.0 | 4.15 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.02 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.08 Other | | 0.1727 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646630 -598.68461 -598.68461 729.78714 -607.48879 720.09489 2076.7553 -598.68461 0 1646700 -598.69871 -598.69871 -65.819319 -130.57889 12.379373 -79.258445 -598.69871 0 1646800 -598.69907 -598.69907 0.099426604 6.0904458 9.2098443 -15.00201 -598.69907 0 1646900 -598.69907 -598.69907 0.31083043 0.2557846 0.36997705 0.30672965 -598.69907 0 1647000 -598.69907 -598.69907 -0.50204749 0.094654462 -0.77561739 -0.82517955 -598.69907 0 1647100 -598.69907 -598.69907 -0.21798898 -0.086529328 -0.40794028 -0.15949734 -598.69907 0 1647200 -598.69907 -598.69907 -0.11352814 -0.11325971 -0.16617149 -0.06115321 -598.69907 0 1647216 -598.69907 -598.69907 -0.029112432 -0.032108783 -0.019544705 -0.035683809 -598.69907 0 Loop time of 1.09126 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.684611564 -598.699074938 -598.699074938 Force two-norm initial, final = 3.96666 0.000126998 Force max component initial, final = 3.51694 6.04258e-05 Final line search alpha, max atom move = 1 6.04258e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79092 | 0.79092 | 0.79092 | 0.0 | 72.48 Neigh | 0.14957 | 0.14957 | 0.14957 | 0.0 | 13.71 Comm | 0.047857 | 0.047857 | 0.047857 | 0.0 | 4.39 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.09 Other | | 0.1017 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647216 -598.43301 -598.43301 780.28396 -535.75886 650.39913 2226.2116 -598.43301 0 1647300 -598.44933 -598.44933 -61.41458 -13.106998 -34.883163 -136.25358 -598.44933 0 1647400 -598.44964 -598.44964 1.003806 0.37687862 2.908209 -0.27366958 -598.44964 0 1647500 -598.44965 -598.44965 0.36722582 0.40119465 0.32933936 0.37114344 -598.44965 0 1647600 -598.44965 -598.44965 0.65510763 0.88214692 0.30569969 0.77747627 -598.44965 0 1647700 -598.44965 -598.44965 -0.11008014 -0.045482848 -0.21967876 -0.065078826 -598.44965 0 1647800 -598.44965 -598.44965 -0.019847915 0.26530167 -0.22931988 -0.095525532 -598.44965 0 1647900 -598.44965 -598.44965 -0.15043843 -0.11711591 -0.11370852 -0.22049087 -598.44965 0 1648000 -598.44965 -598.44965 0.028310736 0.10213493 0.080891262 -0.098093981 -598.44965 0 1648100 -598.44965 -598.44965 -0.012281403 0.024542921 -0.020064327 -0.041322802 -598.44965 0 1648200 -598.44965 -598.44965 -0.011449633 -0.0013218906 0.014631204 -0.047658212 -598.44965 0 1648300 -598.44965 -598.44965 -0.0088135394 -0.06134392 0.0095716909 0.025331611 -598.44965 0 1648400 -598.44965 -598.44965 -0.012054029 -0.039012255 0.0040053897 -0.0011552214 -598.44965 0 1648500 -598.44965 -598.44965 -6.2625019e-05 -7.4100797e-05 -1.7815605e-05 -9.5958656e-05 -598.44965 0 1648600 -598.44965 -598.44965 -4.5294704e-07 -2.6793178e-07 -1.8685578e-06 7.7764849e-07 -598.44965 0 1648700 -598.44965 -598.44965 -1.9950667e-08 -1.3578352e-07 -1.5623018e-07 2.321617e-07 -598.44965 0 1648717 -598.44965 -598.44965 -4.0858945e-08 -1.7652257e-07 5.636985e-08 -2.4241111e-09 -598.44965 0 Loop time of 2.7306 on 1 procs for 1501 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.433006076 -598.449647015 -598.449647015 Force two-norm initial, final = 4.14967 3.27078e-10 Force max component initial, final = 3.77104 2.99146e-10 Final line search alpha, max atom move = 1 2.99146e-10 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1276 | 2.1276 | 2.1276 | 0.0 | 77.92 Neigh | 0.21527 | 0.21527 | 0.21527 | 0.0 | 7.88 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 4.11 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.02 Modify | 0.0026076 | 0.0026076 | 0.0026076 | 0.0 | 0.10 Other | | 0.2722 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 195 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648717 -598.19908 -598.19908 757.79386 -443.10997 564.92178 2151.5698 -598.19908 0 1648800 -598.21382 -598.21382 45.959806 33.237795 118.99234 -14.350716 -598.21382 0 1648900 -598.21414 -598.21414 -0.93809268 -1.7947652 -0.85168189 -0.16783093 -598.21414 0 1649000 -598.21415 -598.21415 0.22638812 -1.7165331 1.2636614 1.1320361 -598.21415 0 1649100 -598.21415 -598.21415 -0.26825327 0.28093135 -0.49066798 -0.59502318 -598.21415 0 1649200 -598.21415 -598.21415 0.041886924 -0.029335465 0.15113727 0.0038589643 -598.21415 0 1649206 -598.21415 -598.21415 0.0072763877 -0.0072084154 0.021452136 0.0075854425 -598.21415 0 Loop time of 0.997803 on 1 procs for 489 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.19908035 -598.214146904 -598.214146904 Force two-norm initial, final = 3.95388 0.000103274 Force max component initial, final = 3.64566 3.63571e-05 Final line search alpha, max atom move = 1 3.63571e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68069 | 0.68069 | 0.68069 | 0.0 | 68.22 Neigh | 0.18469 | 0.18469 | 0.18469 | 0.0 | 18.51 Comm | 0.042631 | 0.042631 | 0.042631 | 0.0 | 4.27 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.08891 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649206 -597.99995 -597.99995 642.02575 -364.30752 453.47573 1836.909 -597.99995 0 1649300 -598.011 -598.011 75.836621 -76.839092 42.242277 262.10668 -598.011 0 1649400 -598.01112 -598.01112 -1.266558 -0.3595127 -1.2113977 -2.2287635 -598.01112 0 1649500 -598.01112 -598.01112 0.076551362 0.15570648 0.11251893 -0.038571323 -598.01112 0 1649600 -598.01112 -598.01112 -0.21268105 -0.071666265 -0.1373116 -0.42906527 -598.01112 0 1649700 -598.01112 -598.01112 2.2362512e-05 -0.00010337007 -6.6248049e-05 0.00023670565 -598.01112 0 1649800 -598.01112 -598.01112 1.3481237e-06 1.5061899e-06 1.4474273e-06 1.0907539e-06 -598.01112 0 1649900 -598.01112 -598.01112 1.1270367e-08 2.3030645e-08 -5.687228e-09 1.6467683e-08 -598.01112 0 1649922 -598.01112 -598.01112 -7.215995e-08 -5.2172991e-09 -1.1788052e-07 -9.3382031e-08 -598.01112 0 Loop time of 1.32172 on 1 procs for 716 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.999950974 -598.011117128 -598.011117128 Force two-norm initial, final = 3.36141 2.59982e-10 Force max component initial, final = 3.11339 1.99838e-10 Final line search alpha, max atom move = 1 1.99838e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97121 | 0.97121 | 0.97121 | 0.0 | 73.48 Neigh | 0.16388 | 0.16388 | 0.16388 | 0.0 | 12.40 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 4.37 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.10 Other | | 0.1272 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649922 -597.84409 -597.84409 519.65532 -254.46101 348.95275 1464.4742 -597.84409 0 1650000 -597.85102 -597.85102 -102.81392 -29.559623 -96.516381 -182.36576 -597.85102 0 1650100 -597.85112 -597.85112 0.51198292 0.28602893 0.667851 0.58206884 -597.85112 0 1650200 -597.85112 -597.85112 0.58560988 -1.6861002 2.1390672 1.3038626 -597.85112 0 1650300 -597.85112 -597.85112 -0.1050939 -0.58141728 0.45536478 -0.18922921 -597.85112 0 1650400 -597.85112 -597.85112 -0.67991429 -0.58105252 -1.204998 -0.25369237 -597.85112 0 1650500 -597.85112 -597.85112 0.017522759 -0.20229307 0.18848467 0.066376685 -597.85112 0 1650600 -597.85112 -597.85112 -0.42393656 -0.66312787 -0.027011553 -0.58167025 -597.85112 0 1650700 -597.85112 -597.85112 0.092163458 0.21966327 0.21668335 -0.15985625 -597.85112 0 1650800 -597.85112 -597.85112 -0.0032853578 -0.059053086 -0.079203811 0.12840082 -597.85112 0 1650863 -597.85112 -597.85112 -7.7214427e-05 0.0094457337 -0.061219287 0.05154191 -597.85112 0 Loop time of 1.80237 on 1 procs for 941 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.844086733 -597.851122531 -597.851122531 Force two-norm initial, final = 2.66281 0.000167075 Force max component initial, final = 2.48277 0.000103806 Final line search alpha, max atom move = 1 0.000103806 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 73.94 Neigh | 0.20813 | 0.20813 | 0.20813 | 0.0 | 11.55 Comm | 0.075727 | 0.075727 | 0.075727 | 0.0 | 4.20 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.02 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.09 Other | | 0.1839 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650863 -597.73593 -597.73593 354.4075 -186.28931 236.63972 1012.8721 -597.73593 0 1650900 -597.73906 -597.73906 6.7989956 -49.850826 132.5245 -62.27669 -597.73906 0 1651000 -597.73936 -597.73936 -6.3763242 10.026112 -13.362146 -15.792938 -597.73936 0 1651100 -597.73937 -597.73937 0.85832604 2.0753342 0.22197263 0.2776713 -597.73937 0 1651200 -597.73937 -597.73937 0.7571654 -0.069673796 0.014089581 2.3270804 -597.73937 0 1651300 -597.73937 -597.73937 0.2445026 1.0589161 0.3089965 -0.63440476 -597.73937 0 1651400 -597.73937 -597.73937 0.032709813 0.10276432 0.20069878 -0.20533365 -597.73937 0 1651500 -597.73937 -597.73937 0.0037995376 0.020753898 0.060435133 -0.069790418 -597.73937 0 1651600 -597.73937 -597.73937 -0.0016172817 0.0064607521 0.0013900208 -0.012702618 -597.73937 0 1651676 -597.73937 -597.73937 -0.0021472604 0.010314968 -0.0091996602 -0.0075570888 -597.73937 0 Loop time of 1.86638 on 1 procs for 813 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.735934562 -597.739367541 -597.739367541 Force two-norm initial, final = 1.84336 2.68381e-05 Force max component initial, final = 1.71751 1.7494e-05 Final line search alpha, max atom move = 1 1.7494e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 70.55 Neigh | 0.27591 | 0.27591 | 0.27591 | 0.0 | 14.78 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 5.86 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.02 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.08 Other | | 0.1626 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651676 -597.67725 -597.67725 188.65661 -105.77385 121.21927 550.52441 -597.67725 0 1651700 -597.67818 -597.67818 -6.7463173 -16.133721 -6.2752468 2.1700159 -597.67818 0 1651800 -597.67828 -597.67828 -0.71759526 0.36043317 -0.87780165 -1.6354173 -597.67828 0 1651900 -597.67828 -597.67828 -0.11114652 0.089682492 -0.0091474467 -0.41397459 -597.67828 0 1652000 -597.67828 -597.67828 -0.13505341 -0.17022223 -0.081390711 -0.15354728 -597.67828 0 1652100 -597.67828 -597.67828 -0.027797465 0.033176878 -0.059517262 -0.057052009 -597.67828 0 1652200 -597.67828 -597.67828 0.0089935355 0.011655518 0.0039565686 0.011368519 -597.67828 0 1652300 -597.67828 -597.67828 0.00041375759 0.00037874592 0.00028071113 0.00058181573 -597.67828 0 1652400 -597.67828 -597.67828 -6.2478565e-08 -5.354015e-07 2.5520369e-07 9.2762121e-08 -597.67828 0 1652438 -597.67828 -597.67828 -1.0392057e-06 -1.4142725e-06 -1.1197304e-06 -5.8361419e-07 -597.67828 0 Loop time of 1.35342 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.677246987 -597.678279442 -597.678279442 Force two-norm initial, final = 1.00077 3.27578e-09 Force max component initial, final = 0.93365 2.39873e-09 Final line search alpha, max atom move = 1 2.39873e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0539 | 1.0539 | 1.0539 | 0.0 | 77.87 Neigh | 0.10691 | 0.10691 | 0.10691 | 0.0 | 7.90 Comm | 0.05489 | 0.05489 | 0.05489 | 0.0 | 4.06 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.09 Other | | 0.1363 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652438 -597.66844 -597.66844 31.58215 -16.405297 20.429558 90.722189 -597.66844 0 1652500 -597.66847 -597.66847 3.2636191 0.49661421 4.9254791 4.3687639 -597.66847 0 1652600 -597.66847 -597.66847 -0.58569673 -0.82066667 -0.44073946 -0.49568405 -597.66847 0 1652700 -597.66847 -597.66847 0.028210135 -0.0025165662 -0.012358237 0.099505208 -597.66847 0 1652722 -597.66847 -597.66847 0.014684759 -0.00382033 -0.0017152556 0.049589863 -597.66847 0 Loop time of 0.494253 on 1 procs for 284 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.668438805 -597.668467869 -597.668467869 Force two-norm initial, final = 0.164919 0.000108574 Force max component initial, final = 0.15387 8.41074e-05 Final line search alpha, max atom move = 1 8.41074e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3777 | 0.3777 | 0.3777 | 0.0 | 76.42 Neigh | 0.045797 | 0.045797 | 0.045797 | 0.0 | 9.27 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 4.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.04884 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652722 -597.70959 -597.70959 -130.70308 62.231708 -82.379617 -371.96133 -597.70959 0 1652800 -597.71004 -597.71004 -0.34287745 -2.7344012 0.88288505 0.82288382 -597.71004 0 1652900 -597.71005 -597.71005 0.16784115 -0.029239331 0.46192993 0.070832857 -597.71005 0 1653000 -597.71005 -597.71005 -0.02412371 0.058940455 -0.00019932286 -0.13111226 -597.71005 0 1653100 -597.71005 -597.71005 -0.00061166515 -0.0021815517 -0.0019075542 0.0022541105 -597.71005 0 1653200 -597.71005 -597.71005 -2.6532403e-05 -0.00016313087 0.00037668258 -0.00029314892 -597.71005 0 1653300 -597.71005 -597.71005 -2.1681587e-07 1.8806195e-07 -7.8587817e-07 -5.2631393e-08 -597.71005 0 1653400 -597.71005 -597.71005 -4.3790535e-08 -1.0913037e-07 -6.0895222e-08 3.8653982e-08 -597.71005 0 1653492 -597.71005 -597.71005 -4.8967221e-09 -1.0274205e-08 4.488316e-09 -8.9042774e-09 -597.71005 0 Loop time of 1.37324 on 1 procs for 770 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.709586087 -597.710047559 -597.710047559 Force two-norm initial, final = 0.672317 2.97543e-11 Force max component initial, final = 0.630878 1.74248e-11 Final line search alpha, max atom move = 1 1.74248e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 76.90 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 9.01 Comm | 0.056775 | 0.056775 | 0.056775 | 0.0 | 4.13 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.09 Other | | 0.1352 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653492 -597.80064 -597.80064 -258.63608 159.63978 -158.65291 -776.89511 -597.80064 0 1653500 -597.80217 -597.80217 -170.21848 -172.54627 -77.695483 -260.41369 -597.80217 0 1653600 -597.80283 -597.80283 -4.5518329 -7.2624204 -5.7678213 -0.62525714 -597.80283 0 1653700 -597.80284 -597.80284 -0.028431889 -0.35556702 -0.18662694 0.45689829 -597.80284 0 1653800 -597.80284 -597.80284 -0.20035919 0.037867797 -0.40691072 -0.23203466 -597.80284 0 1653900 -597.80284 -597.80284 -0.078546262 -0.055051247 -0.066205685 -0.11438185 -597.80284 0 1654000 -597.80284 -597.80284 -0.011308957 -0.090469409 0.0044310285 0.052111509 -597.80284 0 1654100 -597.80284 -597.80284 -5.5910313e-05 0.00030846393 -0.0001063314 -0.00036986346 -597.80284 0 1654200 -597.80284 -597.80284 1.2418223e-06 -6.4220733e-05 0.00025229988 -0.00018435368 -597.80284 0 1654258 -597.80284 -597.80284 6.1594035e-08 7.0188807e-08 -1.5866381e-07 2.732571e-07 -597.80284 0 Loop time of 1.4437 on 1 procs for 766 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.800640032 -597.802839379 -597.802839379 Force two-norm initial, final = 1.4122 9.52364e-10 Force max component initial, final = 1.31761 4.63448e-10 Final line search alpha, max atom move = 1 4.63448e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 74.44 Neigh | 0.15199 | 0.15199 | 0.15199 | 0.0 | 10.53 Comm | 0.059872 | 0.059872 | 0.059872 | 0.0 | 4.15 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.09 Other | | 0.1556 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654258 -597.9401 -597.9401 -419.27386 218.83433 -277.62097 -1199.035 -597.9401 0 1654300 -597.94489 -597.94489 98.360473 -20.542893 188.0872 127.53711 -597.94489 0 1654400 -597.94527 -597.94527 4.4225794 4.7942712 5.5784096 2.8950573 -597.94527 0 1654500 -597.94529 -597.94529 0.69437256 -0.19734121 1.5143286 0.76613033 -597.94529 0 1654600 -597.94529 -597.94529 0.3567547 0.95880862 -0.48908591 0.6005414 -597.94529 0 1654700 -597.94529 -597.94529 -0.20076504 -0.24817644 -0.2526184 -0.10150028 -597.94529 0 1654800 -597.94529 -597.94529 0.026410052 0.018284352 0.011134045 0.049811759 -597.94529 0 1654900 -597.94529 -597.94529 0.00054249136 0.0022634871 0.0014263602 -0.0020623732 -597.94529 0 1655000 -597.94529 -597.94529 -5.9683772e-07 0.0001372439 -0.0001492738 1.0239384e-05 -597.94529 0 1655100 -597.94529 -597.94529 2.4420913e-07 3.6598192e-07 1.3476299e-07 2.3188249e-07 -597.94529 0 1655126 -597.94529 -597.94529 -4.3887948e-08 1.3663725e-07 -1.744501e-08 -2.5085609e-07 -597.94529 0 Loop time of 1.65047 on 1 procs for 868 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.940098266 -597.945293013 -597.945293013 Force two-norm initial, final = 2.18015 5.00479e-10 Force max component initial, final = 2.03332 4.25408e-10 Final line search alpha, max atom move = 1 4.25408e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 73.66 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 12.03 Comm | 0.072593 | 0.072593 | 0.072593 | 0.0 | 4.40 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.09 Other | | 0.1616 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 166 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655126 -598.12412 -598.12412 -540.22843 295.60303 -368.02691 -1548.2614 -598.12412 0 1655200 -598.13283 -598.13283 -15.931407 -32.695159 -5.3242077 -9.7748544 -598.13283 0 1655300 -598.133 -598.133 -8.5987966 -13.355743 -9.286787 -3.1538597 -598.133 0 1655400 -598.13301 -598.13301 4.0181069 6.5868909 7.0785414 -1.6111115 -598.13301 0 1655500 -598.13301 -598.13301 -0.25723303 0.12998123 -0.14661169 -0.75506863 -598.13301 0 1655600 -598.13301 -598.13301 0.04797202 -0.038603072 0.04676892 0.13575021 -598.13301 0 1655700 -598.13301 -598.13301 0.0098882109 0.0091341545 0.016816447 0.0037140318 -598.13301 0 1655800 -598.13301 -598.13301 0.0052588821 0.010963726 0.0053235095 -0.00051058921 -598.13301 0 1655900 -598.13301 -598.13301 -0.0014052345 -0.0027258511 -0.0071547343 0.005664882 -598.13301 0 1656000 -598.13301 -598.13301 -1.9856908e-05 -1.8267182e-05 -2.4077342e-05 -1.7226201e-05 -598.13301 0 1656053 -598.13301 -598.13301 2.5174916e-07 -2.3655707e-06 2.3649692e-06 7.5584896e-07 -598.13301 0 Loop time of 1.7295 on 1 procs for 927 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.124119237 -598.133009595 -598.133009595 Force two-norm initial, final = 2.82341 5.8245e-09 Force max component initial, final = 2.62506 4.00961e-09 Final line search alpha, max atom move = 1 4.00961e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 76.33 Neigh | 0.16738 | 0.16738 | 0.16738 | 0.0 | 9.68 Comm | 0.070252 | 0.070252 | 0.070252 | 0.0 | 4.06 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.09 Other | | 0.1699 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656053 -598.34561 -598.34561 -648.89742 356.23323 -466.57214 -1836.3533 -598.34561 0 1656100 -598.35776 -598.35776 30.939613 111.40341 -5.7865134 -12.798056 -598.35776 0 1656200 -598.35827 -598.35827 -7.5613522 -12.815391 -8.5982542 -1.2704118 -598.35827 0 1656300 -598.35828 -598.35828 0.41820879 0.31614698 0.62991799 0.30856139 -598.35828 0 1656400 -598.35828 -598.35828 0.48974766 -0.061856708 0.62949694 0.90160275 -598.35828 0 1656500 -598.35828 -598.35828 -0.1996893 -0.41674865 -0.083680352 -0.098638893 -598.35828 0 1656600 -598.35828 -598.35828 -0.14549227 -0.2377261 -0.065216007 -0.13353472 -598.35828 0 1656700 -598.35828 -598.35828 -0.15091 -0.2021659 -0.057423842 -0.19314025 -598.35828 0 1656800 -598.35828 -598.35828 -0.005706691 -0.05043014 0.021769043 0.011541024 -598.35828 0 1656900 -598.35828 -598.35828 -0.00017752787 -0.0014297623 0.00043976673 0.00045741195 -598.35828 0 1657000 -598.35828 -598.35828 -5.0196094e-06 -2.7888857e-05 -2.0635996e-06 1.4893628e-05 -598.35828 0 1657100 -598.35828 -598.35828 -2.9666591e-08 -1.8005194e-07 5.225677e-08 3.8795392e-08 -598.35828 0 1657158 -598.35828 -598.35828 1.1359339e-08 1.9139614e-08 2.1068128e-08 -6.1297234e-09 -598.35828 0 Loop time of 1.95153 on 1 procs for 1105 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.345611352 -598.358282296 -598.358282296 Force two-norm initial, final = 3.36156 1.16372e-10 Force max component initial, final = 3.11279 3.57044e-11 Final line search alpha, max atom move = 1 3.57044e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 77.80 Neigh | 0.15033 | 0.15033 | 0.15033 | 0.0 | 7.70 Comm | 0.082619 | 0.082619 | 0.082619 | 0.0 | 4.23 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.02 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.10 Other | | 0.198 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657158 -598.59122 -598.59122 -702.62947 442.05195 -546.70752 -2003.2328 -598.59122 0 1657200 -598.60531 -598.60531 -0.74521275 6.6760799 39.127711 -48.039429 -598.60531 0 1657300 -598.6064 -598.6064 0.60522674 -4.5486802 10.145931 -3.7815708 -598.6064 0 1657400 -598.60641 -598.60641 1.4188093 5.9678004 -0.42163826 -1.2897343 -598.60641 0 1657500 -598.60641 -598.60641 -0.26400615 -0.46587122 -0.0020752103 -0.32407201 -598.60641 0 1657600 -598.60641 -598.60641 0.14699049 0.81276115 0.049404475 -0.42119416 -598.60641 0 1657700 -598.60641 -598.60641 -0.040327343 -0.0095684627 -0.096797925 -0.014615641 -598.60641 0 1657786 -598.60641 -598.60641 -0.028729812 -0.027394455 -0.039243588 -0.019551393 -598.60641 0 Loop time of 1.23697 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.591216874 -598.606413587 -598.606413587 Force two-norm initial, final = 3.699 0.000136841 Force max component initial, final = 3.39473 6.64886e-05 Final line search alpha, max atom move = 1 6.64886e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86446 | 0.86446 | 0.86446 | 0.0 | 69.88 Neigh | 0.20333 | 0.20333 | 0.20333 | 0.0 | 16.44 Comm | 0.054739 | 0.054739 | 0.054739 | 0.0 | 4.43 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.09 Other | | 0.1132 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52215 ave 52215 max 52215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52215 Ave neighs/atom = 450.129 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657786 -598.83619 -598.83619 -674.07078 523.52972 -617.58615 -1928.1559 -598.83619 0 1657800 -598.84818 -598.84818 59.760016 69.983439 54.023251 55.273357 -598.84818 0 1657900 -598.85078 -598.85078 -0.88734507 156.08709 -8.5824516 -150.16667 -598.85078 0 1658000 -598.85085 -598.85085 -1.5644992 -3.1772325 -0.59489886 -0.92136627 -598.85085 0 1658100 -598.85086 -598.85086 -1.3737564 -1.9567499 -2.6984061 0.5338868 -598.85086 0 1658200 -598.85086 -598.85086 -0.16117622 -0.14335758 0.090218984 -0.43039008 -598.85086 0 1658300 -598.85086 -598.85086 -0.10744029 0.024932447 -0.12602206 -0.22123126 -598.85086 0 1658400 -598.85086 -598.85086 -0.066662786 0.11702995 -0.13982574 -0.17719257 -598.85086 0 1658500 -598.85086 -598.85086 0.020019985 -0.096199524 0.19790808 -0.041648606 -598.85086 0 1658600 -598.85086 -598.85086 -0.00031765773 -0.00042509891 -0.00026399312 -0.00026388116 -598.85086 0 1658619 -598.85086 -598.85086 3.4293276e-05 -0.00028280448 -5.9417591e-05 0.00044510189 -598.85086 0 Loop time of 1.59642 on 1 procs for 833 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.83619426 -598.850855824 -598.850855824 Force two-norm initial, final = 3.64235 9.49261e-07 Force max component initial, final = 3.26654 7.54107e-07 Final line search alpha, max atom move = 1 7.54107e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 73.63 Neigh | 0.21329 | 0.21329 | 0.21329 | 0.0 | 13.36 Comm | 0.062647 | 0.062647 | 0.062647 | 0.0 | 3.92 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.07 Other | | 0.1436 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658619 -599.04138 -599.04138 -539.3926 595.83465 -655.80198 -1558.2105 -599.04138 0 1658700 -599.05118 -599.05118 33.084588 50.128773 76.403905 -27.278915 -599.05118 0 1658800 -599.05134 -599.05134 0.028112288 10.941114 -6.1404994 -4.7162776 -599.05134 0 1658900 -599.05135 -599.05135 0.10571214 0.26565473 -0.07616363 0.12764532 -599.05135 0 1659000 -599.05135 -599.05135 0.1798225 2.5279449 -0.70696826 -1.2815091 -599.05135 0 1659100 -599.05135 -599.05135 -0.035090379 0.27644107 -0.13097147 -0.25074074 -599.05135 0 1659200 -599.05135 -599.05135 -0.00078916332 0.0073568902 -0.0051648848 -0.0045594954 -599.05135 0 1659300 -599.05135 -599.05135 -5.2701691e-05 -0.00021556517 3.8800725e-06 5.3580022e-05 -599.05135 0 1659400 -599.05135 -599.05135 2.41878e-08 -7.718391e-08 9.9071062e-09 1.398402e-07 -599.05135 0 1659492 -599.05135 -599.05135 4.2269324e-09 -4.915458e-09 1.6149328e-08 1.446927e-09 -599.05135 0 Loop time of 1.58519 on 1 procs for 873 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.041380903 -599.051349679 -599.051349679 Force two-norm initial, final = 3.11569 4.57855e-11 Force max component initial, final = 2.63906 2.73492e-11 Final line search alpha, max atom move = 1 2.73492e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 75.71 Neigh | 0.16973 | 0.16973 | 0.16973 | 0.0 | 10.71 Comm | 0.063152 | 0.063152 | 0.063152 | 0.0 | 3.98 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.09 Other | | 0.1505 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659492 -599.15303 -599.15303 -275.33539 650.18216 -651.92849 -824.25983 -599.15303 0 1659500 -599.15514 -599.15514 -39.160746 -25.920471 -35.962003 -55.599763 -599.15514 0 1659600 -599.15596 -599.15596 -43.149279 -80.825356 -37.299298 -11.323183 -599.15596 0 1659700 -599.156 -599.156 5.148045 6.8225221 -1.7044667 10.326079 -599.156 0 1659800 -599.15601 -599.15601 0.43712722 0.10420805 0.21866627 0.98850735 -599.15601 0 1659900 -599.15601 -599.15601 -0.1497614 -0.024267804 -0.063328983 -0.3616874 -599.15601 0 1660000 -599.15601 -599.15601 0.088980498 0.024101686 0.090489829 0.15234998 -599.15601 0 1660100 -599.15601 -599.15601 0.042047128 0.015180229 0.096224082 0.014737074 -599.15601 0 1660200 -599.15601 -599.15601 0.0010258995 0.0014746746 -0.00050348568 0.0021065096 -599.15601 0 1660300 -599.15601 -599.15601 1.5493859e-05 -0.00022225572 0.00019646812 7.2269174e-05 -599.15601 0 1660400 -599.15601 -599.15601 1.7744994e-07 4.5922122e-08 -4.3547635e-07 9.2190405e-07 -599.15601 0 1660429 -599.15601 -599.15601 -5.117634e-08 -6.3864333e-08 -2.6025924e-08 -6.3638762e-08 -599.15601 0 Loop time of 1.75761 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.153029743 -599.156006005 -599.156006005 Force two-norm initial, final = 2.12652 3.36556e-10 Force max component initial, final = 1.3957 1.08106e-10 Final line search alpha, max atom move = 1 1.08106e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 72.15 Neigh | 0.24758 | 0.24758 | 0.24758 | 0.0 | 14.09 Comm | 0.072943 | 0.072943 | 0.072943 | 0.0 | 4.15 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.02 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.08 Other | | 0.1672 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660429 -599.11711 -599.11711 121.47835 661.76239 -586.99786 289.67052 -599.11711 0 1660500 -599.11757 -599.11757 16.777369 30.943 1.469738 17.919368 -599.11757 0 1660600 -599.11758 -599.11758 -0.25197747 0.10443237 -0.52754739 -0.33281738 -599.11758 0 1660700 -599.11758 -599.11758 0.58860946 0.95113288 -0.012491119 0.82718662 -599.11758 0 1660800 -599.11758 -599.11758 -0.022467924 -0.011111668 -0.16645829 0.11016618 -599.11758 0 1660869 -599.11758 -599.11758 0.058168671 0.07349578 -0.060032715 0.16104295 -599.11758 0 Loop time of 1.14095 on 1 procs for 440 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.117106454 -599.117582879 -599.117582879 Force two-norm initial, final = 1.58124 0.000323351 Force max component initial, final = 1.12043 0.00027266 Final line search alpha, max atom move = 1 0.00027266 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86144 | 0.86144 | 0.86144 | 0.0 | 75.50 Neigh | 0.091904 | 0.091904 | 0.091904 | 0.0 | 8.06 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 3.16 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.07 Other | | 0.1506 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660869 -598.9088 -598.9088 610.73323 613.63715 -460.77698 1679.3395 -598.9088 0 1660900 -598.91808 -598.91808 -81.395075 -89.335015 56.350388 -211.2006 -598.91808 0 1661000 -598.91873 -598.91873 -5.5139924 -4.6549368 -23.033791 11.146751 -598.91873 0 1661100 -598.91877 -598.91877 -0.83838586 1.3559118 -0.51243315 -3.3586362 -598.91877 0 1661200 -598.91877 -598.91877 -0.6286625 -0.29199849 -0.67439051 -0.91959851 -598.91877 0 1661279 -598.91877 -598.91877 -0.0039763379 0.0094261632 -0.0057759664 -0.015579211 -598.91877 0 Loop time of 0.981193 on 1 procs for 410 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.908797405 -598.918773623 -598.918773623 Force two-norm initial, final = 3.21478 4.2602e-05 Force max component initial, final = 2.84341 2.63768e-05 Final line search alpha, max atom move = 1 2.63768e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66209 | 0.66209 | 0.66209 | 0.0 | 67.48 Neigh | 0.19607 | 0.19607 | 0.19607 | 0.0 | 19.98 Comm | 0.037115 | 0.037115 | 0.037115 | 0.0 | 3.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.08508 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661279 -598.55507 -598.55507 1061.5682 498.90043 -305.15605 2990.9602 -598.55507 0 1661300 -598.58081 -598.58081 -528.3667 225.21739 -1123.3412 -686.97633 -598.58081 0 1661400 -598.58467 -598.58467 3.7453723 -42.188769 81.388814 -27.963928 -598.58467 0 1661500 -598.58475 -598.58475 -0.93343462 -9.3356469 8.8435118 -2.3081687 -598.58475 0 1661600 -598.58475 -598.58475 0.6712712 1.3342241 0.02533409 0.65425538 -598.58475 0 1661700 -598.58476 -598.58476 -0.083613649 -0.15218143 -0.080953172 -0.017706349 -598.58476 0 1661800 -598.58476 -598.58476 -0.075886368 -0.33585386 0.032200456 0.075994303 -598.58476 0 1661900 -598.58476 -598.58476 -0.024479705 -0.19374507 -0.017993852 0.13829981 -598.58476 0 1662000 -598.58476 -598.58476 0.0077302472 0.010844774 0.0081619028 0.0041840643 -598.58476 0 1662100 -598.58476 -598.58476 0.00086728091 0.002296682 -0.00036372878 0.00066888954 -598.58476 0 1662200 -598.58476 -598.58476 3.3771298e-05 4.1277146e-05 0.00014089457 -8.0857822e-05 -598.58476 0 1662300 -598.58476 -598.58476 2.3093945e-05 5.850278e-05 5.5283465e-05 -4.450441e-05 -598.58476 0 1662400 -598.58476 -598.58476 1.5023227e-07 -5.5348406e-07 7.102569e-07 2.9392396e-07 -598.58476 0 1662496 -598.58476 -598.58476 3.9625149e-09 8.8573308e-10 1.1364814e-08 -3.6300226e-10 -598.58476 0 Loop time of 2.22743 on 1 procs for 1217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.555072533 -598.58475527 -598.58475527 Force two-norm initial, final = 5.32885 2.7082e-11 Force max component initial, final = 5.06531 1.92552e-11 Final line search alpha, max atom move = 1 1.92552e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 75.43 Neigh | 0.22854 | 0.22854 | 0.22854 | 0.0 | 10.26 Comm | 0.094586 | 0.094586 | 0.094586 | 0.0 | 4.25 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.02 Modify | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.10 Other | | 0.2215 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662496 -598.12003 -598.12003 1370.1643 328.57127 -165.64671 3947.5682 -598.12003 0 1662500 -598.13083 -598.13083 -2490.7308 -4222.9136 -4429.713 1180.4341 -598.13083 0 1662600 -598.16825 -598.16825 2.1089009 4.368071 1.7754667 0.18316505 -598.16825 0 1662700 -598.16846 -598.16846 -0.972706 0.36713547 -3.4653156 0.18006216 -598.16846 0 1662800 -598.16846 -598.16846 -5.2634133 -8.5954855 1.3520866 -8.5468411 -598.16846 0 1662900 -598.16846 -598.16846 0.21830605 0.46290546 -0.01435344 0.20636615 -598.16846 0 1663000 -598.16846 -598.16846 -0.0020220034 -0.0026431709 -0.0014594932 -0.0019633463 -598.16846 0 1663100 -598.16846 -598.16846 -1.4204943e-05 -1.5680158e-05 4.6277302e-05 -7.3211973e-05 -598.16846 0 1663200 -598.16846 -598.16846 -6.6530073e-07 -6.0063364e-07 -3.2367828e-07 -1.0715902e-06 -598.16846 0 1663300 -598.16846 -598.16846 4.226968e-08 2.7161999e-08 6.274635e-08 3.6900691e-08 -598.16846 0 1663331 -598.16846 -598.16846 2.9267377e-09 1.6479021e-09 4.5663142e-09 2.5659969e-09 -598.16846 0 Loop time of 1.63415 on 1 procs for 835 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.120033706 -598.168462522 -598.168462522 Force two-norm initial, final = 6.93336 1.21317e-11 Force max component initial, final = 6.68792 7.74002e-12 Final line search alpha, max atom move = 1 7.74002e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1933 | 1.1933 | 1.1933 | 0.0 | 73.02 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 12.74 Comm | 0.072258 | 0.072258 | 0.072258 | 0.0 | 4.42 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.10 Other | | 0.1585 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663331 -597.66539 -597.66539 1460.6111 117.61142 -80.387725 4344.6096 -597.66539 0 1663400 -597.72081 -597.72081 -57.511783 -103.90776 -40.045867 -28.581721 -597.72081 0 1663500 -597.72283 -597.72283 -4.5245804 -10.500829 -0.063256883 -3.0096553 -597.72283 0 1663600 -597.72285 -597.72285 -5.6985401 -6.3677941 2.3632327 -13.091059 -597.72285 0 1663700 -597.72286 -597.72286 -0.041552818 -0.28704229 0.55705414 -0.39467031 -597.72286 0 1663800 -597.72286 -597.72286 0.049083449 -0.076003023 -0.21716828 0.44042165 -597.72286 0 1663900 -597.72286 -597.72286 0.10627772 -0.26281609 0.27815823 0.30349101 -597.72286 0 1664000 -597.72286 -597.72286 0.05451537 0.0090077179 0.24269161 -0.088153217 -597.72286 0 1664100 -597.72286 -597.72286 -0.050657994 -0.068272964 -0.038016718 -0.045684299 -597.72286 0 1664200 -597.72286 -597.72286 -0.012671233 -0.0081677564 -0.0034644551 -0.026381486 -597.72286 0 1664300 -597.72286 -597.72286 -0.013323623 -0.019891834 -0.0083818975 -0.011697139 -597.72286 0 1664400 -597.72286 -597.72286 0.0087966305 0.032871341 -0.018527898 0.012046448 -597.72286 0 1664420 -597.72286 -597.72286 0.00041493753 -0.0023903111 0.0039209488 -0.0002858251 -597.72286 0 Loop time of 2.10538 on 1 procs for 1089 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.665385784 -597.722862799 -597.722862799 Force two-norm initial, final = 7.60524 8.36807e-06 Force max component initial, final = 7.36423 6.64958e-06 Final line search alpha, max atom move = 1 6.64958e-06 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 71.92 Neigh | 0.29993 | 0.29993 | 0.29993 | 0.0 | 14.25 Comm | 0.092706 | 0.092706 | 0.092706 | 0.0 | 4.40 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.02 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.09 Other | | 0.1962 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 251 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664420 -597.2313 -597.2313 1447.2023 -25.381129 -11.03353 4378.0215 -597.2313 0 1664500 -597.28745 -597.28745 84.424129 -17.059128 117.77371 152.5578 -597.28745 0 1664600 -597.28815 -597.28815 -6.7224402 -8.5798701 -5.0003115 -6.587139 -597.28815 0 1664700 -597.28816 -597.28816 2.8387071 2.7348936 3.1574228 2.6238049 -597.28816 0 1664800 -597.28816 -597.28816 -0.10691668 -0.10457278 -0.11100793 -0.10516934 -597.28816 0 1664900 -597.28816 -597.28816 -0.047623883 0.12509424 -0.23597066 -0.031995228 -597.28816 0 1665000 -597.28816 -597.28816 -0.014204186 0.023986377 -0.031500842 -0.035098093 -597.28816 0 1665064 -597.28816 -597.28816 -0.0055404442 -0.01465655 0.0037490133 -0.0057137957 -597.28816 0 Loop time of 1.31353 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.231297279 -597.288160588 -597.288160588 Force two-norm initial, final = 7.65692 3.16977e-05 Force max component initial, final = 7.42501 2.48741e-05 Final line search alpha, max atom move = 1 2.48741e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91793 | 0.91793 | 0.91793 | 0.0 | 69.88 Neigh | 0.21349 | 0.21349 | 0.21349 | 0.0 | 16.25 Comm | 0.057988 | 0.057988 | 0.057988 | 0.0 | 4.41 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.09 Other | | 0.1226 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665064 -596.83653 -596.83653 1364.7346 -98.298106 34.532155 4157.9697 -596.83653 0 1665100 -596.88397 -596.88397 -210.33096 -153.0963 -686.06387 208.1673 -596.88397 0 1665200 -596.88689 -596.88689 -43.602214 -115.65391 16.585138 -31.73787 -596.88689 0 1665300 -596.88709 -596.88709 -2.3219339 -9.4883319 6.4188137 -3.8962833 -596.88709 0 1665400 -596.8871 -596.8871 -0.49755846 -0.91019605 0.72814836 -1.3106277 -596.8871 0 1665500 -596.8871 -596.8871 0.50679147 0.54112756 0.76058716 0.21865969 -596.8871 0 1665600 -596.8871 -596.8871 -0.062839423 -0.099477762 -0.030903061 -0.058137447 -596.8871 0 1665700 -596.8871 -596.8871 -0.063566423 -0.12003218 -0.0019087199 -0.068758366 -596.8871 0 1665800 -596.8871 -596.8871 -0.012909845 -0.019737328 0.013323614 -0.03231582 -596.8871 0 1665900 -596.8871 -596.8871 -0.0031698842 0.013551433 -0.0033797446 -0.019681341 -596.8871 0 1666000 -596.8871 -596.8871 -0.0044506412 -0.0010025985 -0.018709735 0.0063604094 -596.8871 0 1666059 -596.8871 -596.8871 0.011713707 0.014200826 -0.0066576658 0.027597963 -596.8871 0 Loop time of 1.88134 on 1 procs for 995 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.836527015 -596.887102281 -596.887102281 Force two-norm initial, final = 7.26985 5.51319e-05 Force max component initial, final = 7.05578 4.683e-05 Final line search alpha, max atom move = 1 4.683e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 71.95 Neigh | 0.26971 | 0.26971 | 0.26971 | 0.0 | 14.34 Comm | 0.085742 | 0.085742 | 0.085742 | 0.0 | 4.56 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.02 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.08 Other | | 0.1704 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666059 -596.49035 -596.49035 1226.0215 -154.38069 49.892107 3782.5531 -596.49035 0 1666100 -596.52951 -596.52951 88.232215 -308.38383 229.89229 343.18818 -596.52951 0 1666200 -596.53157 -596.53157 -9.0437192 -26.166536 -15.511623 14.547001 -596.53157 0 1666300 -596.53159 -596.53159 -1.8064673 0.19650055 -3.2340169 -2.3818854 -596.53159 0 1666400 -596.53159 -596.53159 0.55579475 -0.13091107 0.98406934 0.81422598 -596.53159 0 1666500 -596.53159 -596.53159 -0.0019793471 -0.055590606 0.22385914 -0.17420657 -596.53159 0 1666600 -596.53159 -596.53159 -0.30979082 -0.52957746 -0.64511953 0.24532453 -596.53159 0 1666700 -596.53159 -596.53159 0.04705664 -0.11040642 0.15150992 0.10006642 -596.53159 0 1666800 -596.53159 -596.53159 -0.050781924 0.21469818 -0.35028955 -0.016754395 -596.53159 0 1666900 -596.53159 -596.53159 -0.00030402987 -0.00012015045 5.7176832e-05 -0.00084911599 -596.53159 0 1666951 -596.53159 -596.53159 0.00037430076 0.00058734915 0.00042554916 0.00011000398 -596.53159 0 Loop time of 1.65522 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.490347691 -596.531591507 -596.531591507 Force two-norm initial, final = 6.6128 2.17791e-06 Force max component initial, final = 6.4223 9.97839e-07 Final line search alpha, max atom move = 1 9.97839e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 73.96 Neigh | 0.19235 | 0.19235 | 0.19235 | 0.0 | 11.62 Comm | 0.072155 | 0.072155 | 0.072155 | 0.0 | 4.36 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.10 Other | | 0.1646 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666951 -596.19501 -596.19501 1035.9275 -201.29425 45.014937 3264.0618 -596.19501 0 1667000 -596.22455 -596.22455 -65.351304 -381.13471 60.059785 125.02102 -596.22455 0 1667100 -596.22625 -596.22625 -1.0200456 -2.1747042 -12.496427 11.610994 -596.22625 0 1667200 -596.22627 -596.22627 2.8532544 4.1806569 3.8405285 0.53857788 -596.22627 0 1667300 -596.22627 -596.22627 0.87410373 -1.6446428 1.750512 2.5164419 -596.22627 0 1667400 -596.22627 -596.22627 -0.11453548 0.66052568 -0.14227081 -0.86186132 -596.22627 0 1667500 -596.22627 -596.22627 -0.012407226 -0.1163272 0.47796508 -0.39885956 -596.22627 0 1667600 -596.22627 -596.22627 -0.31628526 0.10240597 0.31199572 -1.3632575 -596.22627 0 1667700 -596.22627 -596.22627 0.1915699 -0.15818736 0.31481966 0.4180774 -596.22627 0 1667800 -596.22627 -596.22627 -0.054792022 -0.34374584 0.11430458 0.065065194 -596.22627 0 1667900 -596.22627 -596.22627 -0.036925696 -0.10243078 -0.0089764414 0.00063013343 -596.22627 0 1668000 -596.22627 -596.22627 0.12246575 0.18567344 0.046925533 0.13479828 -596.22627 0 1668100 -596.22627 -596.22627 -0.00096824854 -0.0023182937 -0.00069155653 0.0001051046 -596.22627 0 1668200 -596.22627 -596.22627 -5.5086512e-05 -1.626954e-05 -3.4809575e-05 -0.00011418042 -596.22627 0 1668204 -596.22627 -596.22627 -1.7605469e-05 -1.5368103e-05 -1.9254742e-05 -1.8193562e-05 -596.22627 0 Loop time of 2.26261 on 1 procs for 1253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.195007021 -596.226273479 -596.226273479 Force two-norm initial, final = 5.71354 9.43971e-08 Force max component initial, final = 5.54486 3.27225e-08 Final line search alpha, max atom move = 1 3.27225e-08 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7083 | 1.7083 | 1.7083 | 0.0 | 75.50 Neigh | 0.23152 | 0.23152 | 0.23152 | 0.0 | 10.23 Comm | 0.095644 | 0.095644 | 0.095644 | 0.0 | 4.23 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Modify | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.09 Other | | 0.2246 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 197 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668204 -595.94881 -595.94881 865.95591 -200.2637 45.999238 2752.1322 -595.94881 0 1668300 -595.97094 -595.97094 -63.425424 -11.503705 -119.84673 -58.92584 -595.97094 0 1668400 -595.97116 -595.97116 -4.172751 -0.2831238 0.095274999 -12.330404 -595.97116 0 1668500 -595.97117 -595.97117 -2.9226299 -4.7263845 0.21371448 -4.2552196 -595.97117 0 1668600 -595.97117 -595.97117 -0.13209889 -0.33391065 -0.002518219 -0.059867817 -595.97117 0 1668700 -595.97117 -595.97117 -0.040735309 -0.021381657 -0.012457278 -0.088366992 -595.97117 0 1668800 -595.97117 -595.97117 -0.054529174 -0.047245903 -0.064842917 -0.051498701 -595.97117 0 1668900 -595.97117 -595.97117 -0.048474236 -0.00070121132 -0.017901734 -0.12681976 -595.97117 0 1668930 -595.97117 -595.97117 0.0021823666 -0.034834472 0.025181532 0.016200039 -595.97117 0 Loop time of 1.42019 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.948814722 -595.971172139 -595.971172139 Force two-norm initial, final = 4.82029 8.61017e-05 Force max component initial, final = 4.67737 5.92288e-05 Final line search alpha, max atom move = 1 5.92288e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99108 | 0.99108 | 0.99108 | 0.0 | 69.79 Neigh | 0.23634 | 0.23634 | 0.23634 | 0.0 | 16.64 Comm | 0.060946 | 0.060946 | 0.060946 | 0.0 | 4.29 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.08 Other | | 0.1304 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 204 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668930 -595.74971 -595.74971 703.09143 -175.14071 43.273833 2241.1412 -595.74971 0 1669000 -595.76441 -595.76441 11.788163 -1.7133436 27.507929 9.5699025 -595.76441 0 1669100 -595.76465 -595.76465 24.826114 147.02543 -75.900233 3.3531477 -595.76465 0 1669200 -595.76467 -595.76467 -1.5052391 -1.6508179 -0.37187384 -2.4930257 -595.76467 0 1669300 -595.76468 -595.76468 -0.13181139 -0.094559682 -0.14935455 -0.15151993 -595.76468 0 1669400 -595.76468 -595.76468 -0.0066210534 -0.073185375 -0.090244175 0.14356639 -595.76468 0 1669500 -595.76468 -595.76468 -0.0034826438 -0.0049004165 0.0037322601 -0.0092797751 -595.76468 0 1669600 -595.76468 -595.76468 0.00024462057 6.4023185e-05 0.001021485 -0.00035164644 -595.76468 0 1669700 -595.76468 -595.76468 -2.4824947e-07 3.5124214e-08 -5.4144906e-07 -2.3842355e-07 -595.76468 0 1669768 -595.76468 -595.76468 5.1960089e-08 8.4522285e-08 2.4092102e-08 4.7265881e-08 -595.76468 0 Loop time of 1.54764 on 1 procs for 838 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.749708641 -595.764676849 -595.764676849 Force two-norm initial, final = 3.92626 1.8137e-10 Force max component initial, final = 3.81042 1.43758e-10 Final line search alpha, max atom move = 1 1.43758e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 73.29 Neigh | 0.19488 | 0.19488 | 0.19488 | 0.0 | 12.59 Comm | 0.067285 | 0.067285 | 0.067285 | 0.0 | 4.35 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.02 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.10 Other | | 0.1493 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669768 -595.59603 -595.59603 520.80294 -176.13377 24.384217 1714.1584 -595.59603 0 1669800 -595.60423 -595.60423 116.01844 55.129314 165.81001 127.116 -595.60423 0 1669900 -595.60501 -595.60501 3.6246866 8.2581187 1.5179748 1.0979662 -595.60501 0 1670000 -595.60503 -595.60503 1.7122359 3.1368824 0.38090345 1.6189217 -595.60503 0 1670100 -595.60503 -595.60503 -0.028333311 0.16086084 -2.8033355 2.5574747 -595.60503 0 1670200 -595.60503 -595.60503 0.044656259 0.0035837589 -0.056527265 0.18691228 -595.60503 0 1670289 -595.60503 -595.60503 0.0014364811 -8.8625925e-05 0.0054605588 -0.0010624896 -595.60503 0 Loop time of 1.04466 on 1 procs for 521 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.596030733 -595.605026743 -595.605026743 Force two-norm initial, final = 3.01039 1.31272e-05 Force max component initial, final = 2.9154 9.28929e-06 Final line search alpha, max atom move = 1 9.28929e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72854 | 0.72854 | 0.72854 | 0.0 | 69.74 Neigh | 0.17298 | 0.17298 | 0.17298 | 0.0 | 16.56 Comm | 0.045777 | 0.045777 | 0.045777 | 0.0 | 4.38 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.09 Other | | 0.09616 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51886 ave 51886 max 51886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51886 Ave neighs/atom = 447.293 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670289 -595.48559 -595.48559 389.01077 -104.60323 26.286662 1245.3489 -595.48559 0 1670300 -595.48939 -595.48939 -53.419515 -52.544278 -36.125295 -71.588972 -595.48939 0 1670400 -595.49031 -595.49031 -1.9906684 -14.904629 19.10073 -10.168105 -595.49031 0 1670500 -595.49034 -595.49034 -0.69731175 -3.1799794 -0.22402209 1.3120663 -595.49034 0 1670600 -595.49034 -595.49034 -0.47424584 1.7229906 -2.2884126 -0.85731558 -595.49034 0 1670700 -595.49035 -595.49035 -0.00034535694 -0.0020406444 -0.00289903 0.0039036036 -595.49035 0 1670800 -595.49035 -595.49035 -0.032952467 -0.040263612 -0.061667152 0.0030733643 -595.49035 0 1670900 -595.49035 -595.49035 -5.7965189e-05 -0.00014516817 -2.3287627e-06 -2.6398633e-05 -595.49035 0 1671000 -595.49035 -595.49035 7.7497236e-08 3.7396695e-07 2.1856544e-07 -3.6004068e-07 -595.49035 0 1671059 -595.49035 -595.49035 -1.8051721e-07 -5.7426147e-07 -7.2570754e-07 7.5841738e-07 -595.49035 0 Loop time of 1.50225 on 1 procs for 770 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.48559231 -595.490345204 -595.490345204 Force two-norm initial, final = 2.18248 2.05251e-09 Force max component initial, final = 2.11859 1.29023e-09 Final line search alpha, max atom move = 1 1.29023e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 72.98 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 12.85 Comm | 0.064165 | 0.064165 | 0.064165 | 0.0 | 4.27 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.09 Other | | 0.147 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 Neighbor list builds = 166 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671059 -595.41696 -595.41696 238.47615 -77.660646 22.351736 770.73736 -595.41696 0 1671100 -595.41868 -595.41868 -20.213067 -4.9004814 -5.7303618 -50.008357 -595.41868 0 1671200 -595.41881 -595.41881 7.2540708 16.469231 -4.3218129 9.6147945 -595.41881 0 1671300 -595.41881 -595.41881 0.65364711 1.2769538 -0.51147252 1.19546 -595.41881 0 1671400 -595.41881 -595.41881 0.024260564 -0.31714229 -0.49052016 0.88044414 -595.41881 0 1671500 -595.41881 -595.41881 0.038131781 -0.090157935 0.07994015 0.12461313 -595.41881 0 1671600 -595.41881 -595.41881 0.071503016 0.16234862 -0.24334706 0.29550749 -595.41881 0 1671700 -595.41881 -595.41881 -0.050560194 -0.067445445 -0.036017736 -0.048217402 -595.41881 0 1671800 -595.41881 -595.41881 -0.076436884 0.027119963 -0.053032323 -0.20339829 -595.41881 0 1671887 -595.41881 -595.41881 0.0013511407 0.002645624 -0.0003694119 0.0017772099 -595.41881 0 Loop time of 1.52244 on 1 procs for 828 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.416963885 -595.418813514 -595.418813514 Force two-norm initial, final = 1.35288 5.84813e-06 Force max component initial, final = 1.31143 4.5022e-06 Final line search alpha, max atom move = 1 4.5022e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1443 | 1.1443 | 1.1443 | 0.0 | 75.16 Neigh | 0.16205 | 0.16205 | 0.16205 | 0.0 | 10.64 Comm | 0.062994 | 0.062994 | 0.062994 | 0.0 | 4.14 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.09 Other | | 0.1514 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671887 -595.38933 -595.38933 93.512418 -24.409083 1.7865881 303.15975 -595.38933 0 1671900 -595.38957 -595.38957 -9.8019007 -17.340243 -29.738412 17.672953 -595.38957 0 1672000 -595.38963 -595.38963 -6.2183991 -17.267786 11.725687 -13.113099 -595.38963 0 1672100 -595.38964 -595.38964 -0.65931835 -0.83053136 -0.07314196 -1.0742817 -595.38964 0 1672200 -595.38964 -595.38964 0.23424724 1.4659592 -0.16752987 -0.59568763 -595.38964 0 1672300 -595.38964 -595.38964 0.0072538367 0.029533095 -0.021993458 0.014221873 -595.38964 0 1672400 -595.38964 -595.38964 0.0080545725 0.0065662805 0.0053996922 0.012197745 -595.38964 0 1672409 -595.38964 -595.38964 -0.0095927274 0.032881125 -0.017516868 -0.044142439 -595.38964 0 Loop time of 0.957543 on 1 procs for 522 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.389331929 -595.389636211 -595.389636211 Force two-norm initial, final = 0.53175 0.000101287 Force max component initial, final = 0.515897 7.51189e-05 Final line search alpha, max atom move = 1 7.51189e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72312 | 0.72312 | 0.72312 | 0.0 | 75.52 Neigh | 0.097144 | 0.097144 | 0.097144 | 0.0 | 10.15 Comm | 0.03988 | 0.03988 | 0.03988 | 0.0 | 4.16 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.09 Other | | 0.09629 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672409 -595.40252 -595.40252 -27.200419 34.342879 4.558875 -120.50301 -595.40252 0 1672500 -595.40257 -595.40257 -1.2531703 -1.7371217 -6.3239599 4.3015708 -595.40257 0 1672600 -595.40257 -595.40257 0.015991694 0.16668861 0.086968198 -0.20568173 -595.40257 0 1672700 -595.40257 -595.40257 0.002563895 0.00030162033 0.0029982572 0.0043918073 -595.40257 0 1672800 -595.40257 -595.40257 5.9722032e-05 -0.00065800756 -0.00069293414 0.0015301078 -595.40257 0 1672900 -595.40257 -595.40257 6.4589129e-07 2.5394192e-07 1.0465038e-06 6.3722812e-07 -595.40257 0 1672969 -595.40257 -595.40257 -8.5731622e-08 4.6468831e-08 -2.4122256e-07 -6.2441141e-08 -595.40257 0 Loop time of 0.985766 on 1 procs for 560 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.402518108 -595.402570408 -595.402570408 Force two-norm initial, final = 0.21933 4.43224e-10 Force max component initial, final = 0.205074 4.10511e-10 Final line search alpha, max atom move = 1 4.10511e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77223 | 0.77223 | 0.77223 | 0.0 | 78.34 Neigh | 0.072837 | 0.072837 | 0.072837 | 0.0 | 7.39 Comm | 0.0387 | 0.0387 | 0.0387 | 0.0 | 3.93 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.1009 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672969 -595.45633 -595.45633 -178.35679 44.172095 -11.901284 -567.34119 -595.45633 0 1673000 -595.45728 -595.45728 34.06955 -3.5310913 143.56776 -37.828021 -595.45728 0 1673100 -595.45738 -595.45738 10.011463 23.177024 0.15145078 6.7059143 -595.45738 0 1673200 -595.45739 -595.45739 -0.4187783 -0.4292103 -0.48513347 -0.34199114 -595.45739 0 1673300 -595.45739 -595.45739 -0.67774931 -0.68811509 -1.0221805 -0.32295234 -595.45739 0 1673400 -595.45739 -595.45739 0.077954224 -0.42280586 0.073685687 0.58298285 -595.45739 0 1673500 -595.45739 -595.45739 0.0086502319 -0.014469656 0.049203089 -0.0087827369 -595.45739 0 1673508 -595.45739 -595.45739 -0.00012905181 0.007161249 0.0021877989 -0.0097362033 -595.45739 0 Loop time of 1.01923 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.456332651 -595.457389128 -595.457389128 Force two-norm initial, final = 0.993695 2.21706e-05 Force max component initial, final = 0.965496 1.65689e-05 Final line search alpha, max atom move = 1 1.65689e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73308 | 0.73308 | 0.73308 | 0.0 | 71.93 Neigh | 0.14245 | 0.14245 | 0.14245 | 0.0 | 13.98 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 4.45 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.03 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.09714 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673508 -595.55157 -595.55157 -301.88905 101.4039 -20.457608 -986.61343 -595.55157 0 1673600 -595.55478 -595.55478 1.8049076 5.0565255 -0.33260844 0.69080587 -595.55478 0 1673700 -595.55484 -595.55484 2.2295199 13.879651 0.083548194 -7.27464 -595.55484 0 1673800 -595.55484 -595.55484 -1.0628488 -0.38512997 -1.8814651 -0.92195125 -595.55484 0 1673900 -595.55484 -595.55484 -0.014269729 -0.13727026 -0.35931429 0.45377536 -595.55484 0 1674000 -595.55484 -595.55484 0.0047725394 -0.17849191 0.011229942 0.18157958 -595.55484 0 1674100 -595.55484 -595.55484 0.13112763 0.11196921 0.072294286 0.20911941 -595.55484 0 1674200 -595.55484 -595.55484 0.027885408 0.049568957 0.0056237412 0.028463527 -595.55484 0 1674300 -595.55484 -595.55484 8.3327396e-05 0.0013617046 -0.00055098867 -0.00056073377 -595.55484 0 1674400 -595.55484 -595.55484 5.9225268e-06 7.520499e-06 2.6763552e-06 7.5707262e-06 -595.55484 0 1674442 -595.55484 -595.55484 1.813055e-08 1.1006443e-07 2.5085602e-08 -8.0758381e-08 -595.55484 0 Loop time of 1.81078 on 1 procs for 934 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.551566163 -595.55483929 -595.55483929 Force two-norm initial, final = 1.73205 3.52621e-10 Force max component initial, final = 1.67885 1.87256e-10 Final line search alpha, max atom move = 1 1.87256e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3922 | 1.3922 | 1.3922 | 0.0 | 76.88 Neigh | 0.15707 | 0.15707 | 0.15707 | 0.0 | 8.67 Comm | 0.084672 | 0.084672 | 0.084672 | 0.0 | 4.68 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.02 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.09 Other | | 0.175 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 139 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674442 -595.68966 -595.68966 -441.65155 111.20003 -28.97279 -1407.1819 -595.68966 0 1674500 -595.69615 -595.69615 36.490483 -3.2721861 81.701362 31.042275 -595.69615 0 1674600 -595.69639 -595.69639 -0.20001497 -4.0804944 -13.306411 16.78686 -595.69639 0 1674700 -595.69643 -595.69643 -0.67197358 -2.4687852 -0.89158797 1.3444525 -595.69643 0 1674800 -595.69643 -595.69643 -0.012991152 -0.50052749 0.14830774 0.31324629 -595.69643 0 1674885 -595.69643 -595.69643 0.014196458 -0.0043639101 -0.011479408 0.058432692 -595.69643 0 Loop time of 0.962517 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.689656989 -595.696427504 -595.696427504 Force two-norm initial, final = 2.46509 0.000174207 Force max component initial, final = 2.39412 9.94145e-05 Final line search alpha, max atom move = 1 9.94145e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62207 | 0.62207 | 0.62207 | 0.0 | 64.63 Neigh | 0.21383 | 0.21383 | 0.21383 | 0.0 | 22.22 Comm | 0.04207 | 0.04207 | 0.04207 | 0.0 | 4.37 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.0837 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 179 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674885 -595.87226 -595.87226 -575.18342 137.32052 -44.047212 -1818.8236 -595.87226 0 1674900 -595.88213 -595.88213 -32.186217 -74.982976 -69.952476 48.376801 -595.88213 0 1675000 -595.88364 -595.88364 15.875145 -30.083867 -46.786219 124.49552 -595.88364 0 1675100 -595.88379 -595.88379 -4.5215081 -3.3062777 -14.891472 4.6332253 -595.88379 0 1675200 -595.88379 -595.88379 0.097736411 -1.7852976 0.93396692 1.1445399 -595.88379 0 1675300 -595.88379 -595.88379 -0.68318706 -0.2155979 -1.6936784 -0.14028484 -595.88379 0 1675400 -595.88379 -595.88379 -0.054212826 0.13575891 -0.23218815 -0.066209234 -595.88379 0 1675500 -595.88379 -595.88379 0.0068755981 -0.096245576 0.064600877 0.052271493 -595.88379 0 1675600 -595.88379 -595.88379 0.00012552878 -0.00077956233 0.00029359419 0.00086255449 -595.88379 0 1675692 -595.88379 -595.88379 0.0010832355 0.00068426743 0.00069851178 0.0018669274 -595.88379 0 Loop time of 1.55766 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.872261465 -595.883791376 -595.883791376 Force two-norm initial, final = 3.18557 3.82432e-06 Force max component initial, final = 3.09375 3.17556e-06 Final line search alpha, max atom move = 1 3.17556e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 72.42 Neigh | 0.20815 | 0.20815 | 0.20815 | 0.0 | 13.36 Comm | 0.068824 | 0.068824 | 0.068824 | 0.0 | 4.42 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.09 Other | | 0.1509 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675692 -596.10168 -596.10168 -683.00864 165.79165 -18.11635 -2196.7012 -596.10168 0 1675700 -596.1134 -596.1134 -146.35704 -199.5609 67.09653 -306.60674 -596.1134 0 1675800 -596.11887 -596.11887 -54.649539 -33.077028 24.982077 -155.85367 -596.11887 0 1675900 -596.11905 -596.11905 -19.212361 -36.479822 5.6679952 -26.825258 -596.11905 0 1676000 -596.11908 -596.11908 -9.6629588 7.4909535 -22.931883 -13.547947 -596.11908 0 1676100 -596.11908 -596.11908 -0.47730621 -0.49215796 -0.89470725 -0.045053414 -596.11908 0 1676200 -596.11908 -596.11908 -0.023913905 0.28102374 -0.19375671 -0.15900874 -596.11908 0 1676300 -596.11908 -596.11908 0.34972522 0.49141128 0.33593175 0.22183263 -596.11908 0 1676400 -596.11908 -596.11908 -1.3021385 -0.88312423 -1.9387533 -1.084538 -596.11908 0 1676500 -596.11908 -596.11908 -0.27250009 -0.3567596 -0.22693176 -0.23380892 -596.11908 0 1676600 -596.11908 -596.11908 0.021792363 -0.050660204 0.088030261 0.028007031 -596.11908 0 1676700 -596.11908 -596.11908 0.0016492839 0.023820577 -0.012722435 -0.0061502902 -596.11908 0 1676800 -596.11908 -596.11908 -0.016279273 -0.0011623824 -0.027122942 -0.020552494 -596.11908 0 1676900 -596.11908 -596.11908 -0.0021080398 0.00018042591 -0.0054188582 -0.0010856871 -596.11908 0 1677000 -596.11908 -596.11908 0.00029530015 -5.7479265e-05 0.00057988733 0.00036349237 -596.11908 0 1677100 -596.11908 -596.11908 3.1658412e-05 3.19415e-05 3.1600846e-05 3.1432889e-05 -596.11908 0 1677187 -596.11908 -596.11908 -3.4377925e-08 -1.3600306e-08 -6.6161722e-08 -2.3371748e-08 -596.11908 0 Loop time of 3.74425 on 1 procs for 1495 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.101684314 -596.119078512 -596.119078512 Force two-norm initial, final = 3.84831 1.24917e-10 Force max component initial, final = 3.73537 1.12467e-10 Final line search alpha, max atom move = 1 1.12467e-10 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9405 | 2.9405 | 2.9405 | 0.0 | 78.54 Neigh | 0.21047 | 0.21047 | 0.21047 | 0.0 | 5.62 Comm | 0.16925 | 0.16925 | 0.16925 | 0.0 | 4.52 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Modify | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.06 Other | | 0.4213 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 192 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677187 -596.37954 -596.37954 -823.04851 152.73215 -29.779342 -2592.0983 -596.37954 0 1677200 -596.39911 -596.39911 -219.81083 -273.52779 -525.00425 139.09953 -596.39911 0 1677300 -596.40404 -596.40404 5.2913774 4.2238109 6.1637511 5.4865701 -596.40404 0 1677400 -596.4041 -596.4041 2.5895408 0.89546811 3.182543 3.6906114 -596.4041 0 1677500 -596.4041 -596.4041 -2.0232689 -0.96394152 -3.3220767 -1.7837884 -596.4041 0 1677600 -596.4041 -596.4041 0.27573419 0.27438809 0.59225743 -0.039442962 -596.4041 0 1677700 -596.4041 -596.4041 0.16877154 0.11752408 -0.18910494 0.5778955 -596.4041 0 1677800 -596.4041 -596.4041 0.0016901994 -0.0024786407 0.0002064114 0.0073428275 -596.4041 0 1677900 -596.4041 -596.4041 2.035705e-05 0.004950072 -0.0028852239 -0.0020037769 -596.4041 0 1678000 -596.4041 -596.4041 -1.6974214e-06 1.0509874e-06 -4.9737297e-07 -5.6458787e-06 -596.4041 0 1678080 -596.4041 -596.4041 2.8426623e-09 1.8009533e-09 4.3949681e-09 2.3320654e-09 -596.4041 0 Loop time of 3.36178 on 1 procs for 893 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.379536011 -596.404102741 -596.404102741 Force two-norm initial, final = 4.53562 1.59175e-11 Force max component initial, final = 4.4061 7.46776e-12 Final line search alpha, max atom move = 1 7.46776e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4316 | 2.4316 | 2.4316 | 0.0 | 72.33 Neigh | 0.4055 | 0.4055 | 0.4055 | 0.0 | 12.06 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 3.73 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.013618 | 0.013618 | 0.013618 | 0.0 | 0.41 Other | | 0.3853 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678080 -596.7066 -596.7066 -957.79325 128.78672 -48.576907 -2953.5895 -596.7066 0 1678100 -596.73534 -596.73534 31.313277 631.32477 -758.97781 221.59287 -596.73534 0 1678200 -596.73876 -596.73876 7.7556498 -10.970622 25.085655 9.1519158 -596.73876 0 1678300 -596.73916 -596.73916 -0.15254748 -0.2563547 1.5238233 -1.725111 -596.73916 0 1678400 -596.73917 -596.73917 -2.204301 -0.44069368 -2.5231897 -3.6490198 -596.73917 0 1678500 -596.73917 -596.73917 0.88506485 0.062321774 0.79459377 1.798279 -596.73917 0 1678600 -596.73917 -596.73917 -0.52953475 -0.8331757 0.13541938 -0.89084794 -596.73917 0 1678700 -596.73917 -596.73917 0.13458642 0.87174992 -0.32257703 -0.14541363 -596.73917 0 1678800 -596.73917 -596.73917 -0.00031978689 -0.0075657406 0.006363943 0.000242437 -596.73917 0 1678900 -596.73917 -596.73917 -1.6362799e-05 -2.2197683e-05 -1.1607576e-05 -1.5283137e-05 -596.73917 0 1678964 -596.73917 -596.73917 -3.9816204e-06 -4.5930131e-06 -4.594335e-06 -2.757513e-06 -596.73917 0 Loop time of 3.05769 on 1 procs for 884 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.706599863 -596.739170079 -596.739170079 Force two-norm initial, final = 5.16488 1.39027e-08 Force max component initial, final = 5.0184 7.80275e-09 Final line search alpha, max atom move = 1 7.80275e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1995 | 2.1995 | 2.1995 | 0.0 | 71.93 Neigh | 0.39873 | 0.39873 | 0.39873 | 0.0 | 13.04 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 4.68 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.04 Other | | 0.3147 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678964 -597.08143 -597.08143 -1083.7548 90.561372 -46.482713 -3295.3429 -597.08143 0 1679000 -597.11912 -597.11912 360.02011 171.99386 473.34941 434.71706 -597.11912 0 1679100 -597.12224 -597.12224 -18.966047 -16.44753 -31.482511 -8.9680984 -597.12224 0 1679200 -597.12229 -597.12229 1.8966605 0.25928692 1.1866411 4.2440534 -597.12229 0 1679300 -597.12229 -597.12229 -2.8458925 -3.6952512 -1.3686642 -3.4737621 -597.12229 0 1679400 -597.12229 -597.12229 0.24540961 -1.4181714 5.6290448 -3.4746445 -597.12229 0 1679500 -597.12229 -597.12229 -0.00069754023 -0.00061064722 -0.0011465797 -0.00033539376 -597.12229 0 1679600 -597.12229 -597.12229 7.2795286e-05 0.00012870034 0.00023222564 -0.00014254013 -597.12229 0 1679617 -597.12229 -597.12229 1.2016573e-05 5.3685841e-06 1.1647742e-06 2.9516359e-05 -597.12229 0 Loop time of 2.31166 on 1 procs for 653 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.081428035 -597.122294 -597.122294 Force two-norm initial, final = 5.75693 5.77519e-08 Force max component initial, final = 5.59631 5.01275e-08 Final line search alpha, max atom move = 1 5.01275e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6926 | 1.6926 | 1.6926 | 0.0 | 73.22 Neigh | 0.31549 | 0.31549 | 0.31549 | 0.0 | 13.65 Comm | 0.076013 | 0.076013 | 0.076013 | 0.0 | 3.29 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.2265 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679617 -597.49785 -597.49785 -1151.7663 40.833502 -13.051971 -3483.0804 -597.49785 0 1679700 -597.54427 -597.54427 -54.622483 -42.286416 -93.802148 -27.778884 -597.54427 0 1679800 -597.54505 -597.54505 12.892279 -1.8409402 29.737739 10.78004 -597.54505 0 1679900 -597.54506 -597.54506 0.96827722 1.1944075 3.9168678 -2.2064436 -597.54506 0 1680000 -597.54506 -597.54506 0.92296198 -0.42637575 1.4049852 1.7902765 -597.54506 0 1680100 -597.54506 -597.54506 0.61853423 0.44890824 0.65444174 0.75225271 -597.54506 0 1680200 -597.54506 -597.54506 -0.12936756 1.8176607 -1.941166 -0.26459738 -597.54506 0 1680300 -597.54506 -597.54506 0.052278907 -0.017088607 0.049075012 0.12485032 -597.54506 0 1680400 -597.54506 -597.54506 2.3772806e-05 -0.00032247577 0.00072672968 -0.00033293549 -597.54506 0 1680500 -597.54506 -597.54506 2.9448029e-07 3.2671487e-07 2.8792988e-07 2.6879613e-07 -597.54506 0 1680600 -597.54506 -597.54506 6.9599339e-08 1.44289e-07 -1.0411406e-07 1.6862308e-07 -597.54506 0 1680618 -597.54506 -597.54506 8.2392065e-09 6.3098236e-09 2.7703032e-09 1.5637493e-08 -597.54506 0 Loop time of 3.4174 on 1 procs for 1001 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.497854408 -597.545062751 -597.545062751 Force two-norm initial, final = 6.0868 5.29657e-11 Force max component initial, final = 5.91188 2.65431e-11 Final line search alpha, max atom move = 1 2.65431e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5247 | 2.5247 | 2.5247 | 0.0 | 73.88 Neigh | 0.3952 | 0.3952 | 0.3952 | 0.0 | 11.56 Comm | 0.1641 | 0.1641 | 0.1641 | 0.0 | 4.80 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.49 Other | | 0.3162 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 195 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680618 -597.93888 -597.93888 -1189.515 -62.811457 30.930218 -3536.6636 -597.93888 0 1680700 -597.9879 -597.9879 -15.417457 -11.80017 -21.572037 -12.880164 -597.9879 0 1680800 -597.98878 -597.98878 -14.246028 -5.2993016 -11.17735 -26.261433 -597.98878 0 1680900 -597.98879 -597.98879 5.0273147 8.0498974 4.2735155 2.7585311 -597.98879 0 1681000 -597.9888 -597.9888 -0.13601086 -0.26120479 0.018463587 -0.16529139 -597.9888 0 1681100 -597.9888 -597.9888 -0.16721782 -0.14998678 -0.23600114 -0.11566554 -597.9888 0 1681153 -597.9888 -597.9888 0.069520346 0.10446133 0.06485084 0.039248871 -597.9888 0 Loop time of 2.09537 on 1 procs for 535 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.938880246 -597.98879762 -597.98879762 Force two-norm initial, final = 6.18438 0.000311288 Force max component initial, final = 5.99943 0.000177082 Final line search alpha, max atom move = 1 0.000177082 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3074 | 1.3074 | 1.3074 | 0.0 | 62.40 Neigh | 0.5254 | 0.5254 | 0.5254 | 0.0 | 25.07 Comm | 0.076419 | 0.076419 | 0.076419 | 0.0 | 3.65 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.80 Other | | 0.1691 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 240 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681153 -598.37478 -598.37478 -1163.5808 -202.05207 89.379886 -3378.0704 -598.37478 0 1681200 -598.41797 -598.41797 365.58681 365.68379 262.86532 468.21131 -598.41797 0 1681300 -598.42076 -598.42076 -1.0947337 -1.2655042 -3.3417146 1.3230178 -598.42076 0 1681400 -598.42077 -598.42077 2.8998144 4.1912904 6.4921711 -1.9840183 -598.42077 0 1681500 -598.42078 -598.42078 0.20742257 3.3091136 -0.23730135 -2.4495445 -598.42078 0 1681600 -598.42078 -598.42078 0.16425137 0.18127674 0.22817765 0.08329971 -598.42078 0 1681700 -598.42078 -598.42078 -0.0020536093 -0.013040986 -0.00013967702 0.0070198349 -598.42078 0 1681800 -598.42078 -598.42078 -0.0056929793 -0.0029471821 -0.03644669 0.022314934 -598.42078 0 1681900 -598.42078 -598.42078 0.00010757163 9.9682873e-05 -3.8218873e-05 0.0002612509 -598.42078 0 1682000 -598.42078 -598.42078 6.9855423e-06 7.765917e-06 7.9584197e-06 5.2322901e-06 -598.42078 0 1682100 -598.42078 -598.42078 -5.4629785e-08 -1.7115478e-07 -1.6323159e-07 1.7049702e-07 -598.42078 0 1682121 -598.42078 -598.42078 2.8379915e-08 1.2782051e-08 6.025979e-08 1.2097905e-08 -598.42078 0 Loop time of 3.22377 on 1 procs for 968 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.374783459 -598.420775403 -598.420775403 Force two-norm initial, final = 5.9191 1.41897e-10 Force max component initial, final = 5.72717 1.02112e-10 Final line search alpha, max atom move = 1 1.02112e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4479 | 2.4479 | 2.4479 | 0.0 | 75.93 Neigh | 0.38412 | 0.38412 | 0.38412 | 0.0 | 11.92 Comm | 0.083313 | 0.083313 | 0.083313 | 0.0 | 2.58 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.04 Other | | 0.3067 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 200 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682121 -598.75927 -598.75927 -1017.3085 -358.13166 200.43363 -2894.2274 -598.75927 0 1682200 -598.79235 -598.79235 18.203437 20.496382 47.315346 -13.201416 -598.79235 0 1682300 -598.79271 -598.79271 6.0043445 5.5111718 24.751853 -12.249991 -598.79271 0 1682400 -598.79273 -598.79273 -0.49524377 -0.20726844 -0.7599755 -0.51848738 -598.79273 0 1682500 -598.79273 -598.79273 -0.050501843 -0.044799964 -0.019743886 -0.086961677 -598.79273 0 1682600 -598.79273 -598.79273 -0.30101982 -0.44076619 -0.18530364 -0.27698965 -598.79273 0 1682700 -598.79273 -598.79273 -0.06398775 -0.1054523 -0.053255162 -0.033255789 -598.79273 0 1682800 -598.79273 -598.79273 -0.085918135 -0.16132459 -0.046437154 -0.049992667 -598.79273 0 1682900 -598.79273 -598.79273 0.0042698686 -0.019239094 -0.065799666 0.097848365 -598.79273 0 1683000 -598.79273 -598.79273 -0.0002815998 0.00022315786 -5.9239522e-05 -0.0010087177 -598.79273 0 1683100 -598.79273 -598.79273 -1.6895031e-05 -1.2993993e-05 -2.0418459e-05 -1.7272642e-05 -598.79273 0 1683155 -598.79273 -598.79273 2.3687889e-07 -1.8878608e-06 -4.9165157e-07 3.0901491e-06 -598.79273 0 Loop time of 3.09504 on 1 procs for 1034 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.759269063 -598.792733167 -598.792733167 Force two-norm initial, final = 5.10898 6.76333e-09 Force max component initial, final = 4.90428 5.23676e-09 Final line search alpha, max atom move = 1 5.23676e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3797 | 2.3797 | 2.3797 | 0.0 | 76.89 Neigh | 0.25398 | 0.25398 | 0.25398 | 0.0 | 8.21 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 4.99 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.04 Other | | 0.3053 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 224 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683155 -599.03283 -599.03283 -709.06717 -500.24039 352.14865 -1979.1098 -599.03283 0 1683200 -599.04759 -599.04759 -28.870339 -26.195429 4.8962565 -65.311843 -599.04759 0 1683300 -599.04845 -599.04845 -19.944996 -4.5944825 -53.233461 -2.0070445 -599.04845 0 1683400 -599.04849 -599.04849 -1.6266583 -2.4001544 -0.58036181 -1.8994586 -599.04849 0 1683500 -599.04849 -599.04849 -1.1012609 -1.1275581 0.0060639331 -2.1822886 -599.04849 0 1683600 -599.04849 -599.04849 1.5304308 3.2503918 0.41838794 0.92251266 -599.04849 0 1683700 -599.04849 -599.04849 0.13649713 0.15530374 0.22073918 0.033448468 -599.04849 0 1683800 -599.04849 -599.04849 0.54390473 0.2062188 0.97683017 0.44866521 -599.04849 0 1683900 -599.04849 -599.04849 -0.00014426221 -0.0075851129 0.0010040122 0.0061483141 -599.04849 0 1683934 -599.04849 -599.04849 0.0067071703 -0.0044391714 0.011219733 0.013340949 -599.04849 0 Loop time of 3.00758 on 1 procs for 779 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.032828277 -599.048490722 -599.048490722 Force two-norm initial, final = 3.61616 3.12165e-05 Force max component initial, final = 3.35215 2.25981e-05 Final line search alpha, max atom move = 1 2.25981e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1705 | 2.1705 | 2.1705 | 0.0 | 72.17 Neigh | 0.42945 | 0.42945 | 0.42945 | 0.0 | 14.28 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 3.61 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.04 Other | | 0.2978 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 202 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683934 -599.14707 -599.14707 -304.6105 -641.09545 524.59824 -797.33427 -599.14707 0 1684000 -599.14945 -599.14945 57.95545 103.34727 58.02431 12.494768 -599.14945 0 1684100 -599.14959 -599.14959 -8.5548296 -26.40562 27.26364 -26.522509 -599.14959 0 1684200 -599.14961 -599.14961 -2.076726 -8.3394809 -3.1419746 5.2512773 -599.14961 0 1684300 -599.14961 -599.14961 -0.64320976 -0.51137825 -0.59188248 -0.82636855 -599.14961 0 1684400 -599.14961 -599.14961 0.43754014 -0.59769191 0.44972922 1.4605831 -599.14961 0 1684500 -599.14961 -599.14961 -0.41955295 -0.7407449 0.23758757 -0.75550152 -599.14961 0 1684600 -599.14961 -599.14961 -0.00092873585 -0.00066494591 0.00021017809 -0.0023314397 -599.14961 0 1684700 -599.14961 -599.14961 5.6282619e-06 -4.5900162e-05 6.2739638e-05 4.5309686e-08 -599.14961 0 1684800 -599.14961 -599.14961 -1.4130838e-09 -1.4251394e-09 3.3574532e-08 -3.6388644e-08 -599.14961 0 1684823 -599.14961 -599.14961 2.6075063e-08 3.7818072e-08 6.1520789e-09 3.4255039e-08 -599.14961 0 Loop time of 2.69053 on 1 procs for 889 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.147069367 -599.149609345 -599.149609345 Force two-norm initial, final = 1.97837 1.38434e-10 Force max component initial, final = 1.35012 6.40379e-11 Final line search alpha, max atom move = 1 6.40379e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9547 | 1.9547 | 1.9547 | 0.0 | 72.65 Neigh | 0.38736 | 0.38736 | 0.38736 | 0.0 | 14.40 Comm | 0.09176 | 0.09176 | 0.09176 | 0.0 | 3.41 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.04 Other | | 0.2554 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 184 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684823 -599.09595 -599.09595 128.55782 -701.45229 657.79587 429.32989 -599.09595 0 1684900 -599.09692 -599.09692 -6.9585373 -13.771631 -11.174389 4.0704079 -599.09692 0 1685000 -599.09693 -599.09693 0.98902218 0.11891318 1.5048708 1.3432825 -599.09693 0 1685100 -599.09693 -599.09693 0.51066529 0.67591925 0.48952825 0.36654838 -599.09693 0 1685200 -599.09693 -599.09693 0.16611233 0.27028813 0.029290032 0.19875881 -599.09693 0 1685300 -599.09693 -599.09693 0.0039415405 0.010417758 0.0033130444 -0.0019061811 -599.09693 0 1685400 -599.09693 -599.09693 0.018779191 0.0051282823 0.034290066 0.016919224 -599.09693 0 1685500 -599.09693 -599.09693 0.005711969 0.0086479906 -0.0022092636 0.01069718 -599.09693 0 1685600 -599.09693 -599.09693 1.3182766e-05 -0.00015766514 0.00021224913 -1.5035695e-05 -599.09693 0 1685700 -599.09693 -599.09693 9.7177075e-09 6.3324588e-07 5.4633661e-07 -1.1504294e-06 -599.09693 0 1685740 -599.09693 -599.09693 -8.4909151e-09 1.9906246e-09 2.2367056e-09 -2.9700076e-08 -599.09693 0 Loop time of 3.1315 on 1 procs for 917 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.095949286 -599.096933268 -599.096933268 Force two-norm initial, final = 1.79469 1.01121e-10 Force max component initial, final = 1.18762 5.02835e-11 Final line search alpha, max atom move = 1 5.02835e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3868 | 2.3868 | 2.3868 | 0.0 | 76.22 Neigh | 0.27877 | 0.27877 | 0.27877 | 0.0 | 8.90 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 4.08 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.56 Other | | 0.3205 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685740 -598.92072 -598.92072 494.99484 -668.42231 723.45979 1429.947 -598.92072 0 1685800 -598.92786 -598.92786 32.939787 -51.266798 80.79989 69.286269 -598.92786 0 1685900 -598.92831 -598.92831 14.404247 -7.2270145 29.709601 20.730156 -598.92831 0 1686000 -598.92835 -598.92835 -1.5826916 2.2067209 -2.9045702 -4.0502253 -598.92835 0 1686100 -598.92835 -598.92835 -0.78168803 -3.650636 -0.37987462 1.6854466 -598.92835 0 1686200 -598.92835 -598.92835 0.20208388 0.46782632 -0.099984245 0.23840958 -598.92835 0 1686300 -598.92835 -598.92835 0.040295016 -0.064621134 0.31413463 -0.12862845 -598.92835 0 1686400 -598.92835 -598.92835 0.074302036 0.0057160425 0.070348379 0.14684169 -598.92835 0 1686500 -598.92835 -598.92835 0.052833138 0.10863466 0.017996386 0.031868371 -598.92835 0 1686600 -598.92835 -598.92835 0.0057357774 -0.045062404 -0.078726122 0.14099586 -598.92835 0 1686700 -598.92835 -598.92835 -0.0089845863 0.013999404 -0.024386154 -0.016567009 -598.92835 0 1686800 -598.92835 -598.92835 -0.040013294 -0.041470012 -0.046117132 -0.032452738 -598.92835 0 1686883 -598.92835 -598.92835 0.0052108313 0.003903031 0.002956296 0.0087731668 -598.92835 0 Loop time of 4.1088 on 1 procs for 1143 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.920719033 -598.928349849 -598.928349849 Force two-norm initial, final = 3.01091 1.70656e-05 Force max component initial, final = 2.42116 1.48537e-05 Final line search alpha, max atom move = 1 1.48537e-05 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0259 | 3.0259 | 3.0259 | 0.0 | 73.65 Neigh | 0.48883 | 0.48883 | 0.48883 | 0.0 | 11.90 Comm | 0.15911 | 0.15911 | 0.15911 | 0.0 | 3.87 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.04 Other | | 0.4331 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 236 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686883 -599.13053 -599.13053 -598.42513 -116.21974 -25.474081 -1653.5816 -599.13053 0 1686900 -599.13969 -599.13969 -111.14843 -169.27294 57.341108 -221.51345 -599.13969 0 1687000 -599.14127 -599.14127 -5.399677 -5.1819481 -2.4584764 -8.5586065 -599.14127 0 1687100 -599.14132 -599.14132 1.4430602 -3.8647609 6.3465086 1.8474329 -599.14132 0 1687200 -599.14132 -599.14132 -2.5009887 -1.3516566 -2.7182066 -3.4331028 -599.14132 0 1687300 -599.14132 -599.14132 0.48092982 1.1571944 -0.039326195 0.32492125 -599.14132 0 1687400 -599.14132 -599.14132 0.10354849 0.23788593 0.41620612 -0.34344658 -599.14132 0 1687500 -599.14132 -599.14132 0.15964527 0.24554402 0.35631889 -0.12292709 -599.14132 0 1687600 -599.14132 -599.14132 0.040237442 0.03961179 0.045960217 0.035140321 -599.14132 0 1687700 -599.14132 -599.14132 0.0013930148 -0.028652812 0.031729626 0.0011022308 -599.14132 0 1687800 -599.14132 -599.14132 0.019984934 0.024711032 0.035491885 -0.00024811323 -599.14132 0 1687900 -599.14132 -599.14132 0.0010612068 0.0032455617 0.00090538012 -0.00096732153 -599.14132 0 1687909 -599.14132 -599.14132 -0.010430461 -0.013695565 -0.019424046 0.0018282267 -599.14132 0 Loop time of 2.83323 on 1 procs for 1026 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.130530916 -599.14132153 -599.14132153 Force two-norm initial, final = 2.90202 4.05429e-05 Force max component initial, final = 2.80031 3.28848e-05 Final line search alpha, max atom move = 1 3.28848e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1177 | 2.1177 | 2.1177 | 0.0 | 74.74 Neigh | 0.38132 | 0.38132 | 0.38132 | 0.0 | 13.46 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 4.14 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.04 Other | | 0.2155 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687909 -598.92305 -598.92305 625.45824 -685.59254 794.16129 1767.806 -598.92305 0 1688000 -598.93421 -598.93421 57.616102 -17.676499 42.552258 147.97255 -598.93421 0 1688100 -598.93433 -598.93433 0.66998986 -0.20075998 6.015221 -3.8044915 -598.93433 0 1688200 -598.93433 -598.93433 -0.034323955 0.054411 -0.0073528994 -0.15002997 -598.93433 0 1688300 -598.93433 -598.93433 0.027175108 0.13701311 0.0082354163 -0.063723198 -598.93433 0 1688307 -598.93433 -598.93433 -0.12345605 -0.21539388 0.034987003 -0.18996127 -598.93433 0 Loop time of 1.16886 on 1 procs for 398 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.923048756 -598.934331371 -598.934331371 Force two-norm initial, final = 3.57045 0.000516487 Force max component initial, final = 2.99304 0.000364838 Final line search alpha, max atom move = 1 0.000364838 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76006 | 0.76006 | 0.76006 | 0.0 | 65.03 Neigh | 0.30645 | 0.30645 | 0.30645 | 0.0 | 26.22 Comm | 0.034161 | 0.034161 | 0.034161 | 0.0 | 2.92 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.04 Other | | 0.06758 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688307 -598.68332 -598.68332 748.86191 -587.09349 744.41966 2089.2596 -598.68332 0 1688400 -598.69796 -598.69796 12.482172 27.97122 13.321246 -3.8459498 -598.69796 0 1688500 -598.69806 -598.69806 23.147762 30.268619 11.87084 27.303826 -598.69806 0 1688600 -598.69807 -598.69807 -2.1628448 2.4410071 -5.2593659 -3.6701755 -598.69807 0 1688700 -598.69807 -598.69807 2.3032439 3.3771691 1.8964174 1.636145 -598.69807 0 1688800 -598.69807 -598.69807 -0.099642131 -0.11206116 -0.17801408 -0.0088511514 -598.69807 0 1688900 -598.69807 -598.69807 0.047920968 0.012816319 0.049748894 0.08119769 -598.69807 0 1689000 -598.69807 -598.69807 0.00039062447 0.0016762342 0.00064426292 -0.0011486237 -598.69807 0 1689100 -598.69807 -598.69807 8.8238953e-10 -1.0531893e-08 -9.8583164e-09 2.3037378e-08 -598.69807 0 1689187 -598.69807 -598.69807 -9.7414581e-09 -1.8550467e-08 -2.946243e-08 1.8788522e-08 -598.69807 0 Loop time of 1.91749 on 1 procs for 880 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.683323008 -598.698068402 -598.698068402 Force two-norm initial, final = 3.99233 7.02637e-11 Force max component initial, final = 3.5381 4.99021e-11 Final line search alpha, max atom move = 1 4.99021e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 75.55 Neigh | 0.23895 | 0.23895 | 0.23895 | 0.0 | 12.46 Comm | 0.078497 | 0.078497 | 0.078497 | 0.0 | 4.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1501 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 163 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689187 -598.45428 -598.45428 735.87814 -488.70257 641.57786 2054.7591 -598.45428 0 1689200 -598.46556 -598.46556 -48.51191 -30.548802 -69.743791 -45.243137 -598.46556 0 1689300 -598.46821 -598.46821 -4.9104646 -6.8233364 -3.9438211 -3.9642363 -598.46821 0 1689400 -598.46828 -598.46828 -0.85938796 -4.4792903 0.35573228 1.5453941 -598.46828 0 1689500 -598.46829 -598.46829 0.054827959 0.51397997 1.1552707 -1.5047668 -598.46829 0 1689600 -598.46829 -598.46829 -0.1629646 -0.12759644 -0.19534023 -0.16595713 -598.46829 0 1689693 -598.46829 -598.46829 -0.0006454751 0.0043538042 -0.0027015888 -0.0035886408 -598.46829 0 Loop time of 2.07396 on 1 procs for 506 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.454282909 -598.468286609 -598.468286609 Force two-norm initial, final = 3.84453 1.53235e-05 Force max component initial, final = 3.48062 7.37792e-06 Final line search alpha, max atom move = 1 7.37792e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 66.21 Neigh | 0.43841 | 0.43841 | 0.43841 | 0.0 | 21.14 Comm | 0.0706 | 0.0706 | 0.0706 | 0.0 | 3.40 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.03 Other | | 0.191 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689693 -598.25635 -598.25635 633.64364 -397.6526 517.00861 1781.5749 -598.25635 0 1689700 -598.26349 -598.26349 154.99015 18.599441 304.24375 142.12725 -598.26349 0 1689800 -598.26695 -598.26695 105.56894 50.033116 127.54107 139.13263 -598.26695 0 1689900 -598.26703 -598.26703 -0.0017103219 -3.6480472 -1.4808008 5.123717 -598.26703 0 1690000 -598.26704 -598.26704 3.7966428 4.162621 4.6124565 2.6148509 -598.26704 0 1690100 -598.26704 -598.26704 -0.10547812 -0.23449479 -0.12550577 0.043566188 -598.26704 0 1690200 -598.26704 -598.26704 -0.24803192 -0.26663234 -0.30408988 -0.17337353 -598.26704 0 1690300 -598.26704 -598.26704 -0.019775786 -0.022949127 -0.026957703 -0.0094205293 -598.26704 0 1690400 -598.26704 -598.26704 -0.013509855 0.04371203 0.013924715 -0.098166309 -598.26704 0 1690500 -598.26704 -598.26704 -0.00013537167 -0.00021583995 -8.315599e-05 -0.00010711906 -598.26704 0 1690600 -598.26704 -598.26704 1.3693097e-08 -1.3893728e-07 -1.8623121e-07 3.6624778e-07 -598.26704 0 1690634 -598.26704 -598.26704 3.2675312e-08 1.4601042e-07 5.4296304e-08 -1.0228079e-07 -598.26704 0 Loop time of 2.343 on 1 procs for 941 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.256345057 -598.267035824 -598.267035824 Force two-norm initial, final = 3.3077 3.20661e-10 Force max component initial, final = 3.01869 2.47479e-10 Final line search alpha, max atom move = 1 2.47479e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7701 | 1.7701 | 1.7701 | 0.0 | 75.55 Neigh | 0.20236 | 0.20236 | 0.20236 | 0.0 | 8.64 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 4.64 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.05 Other | | 0.2602 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690634 -598.10022 -598.10022 523.44798 -271.14615 404.66999 1436.8201 -598.10022 0 1690700 -598.10688 -598.10688 -75.323385 -129.84355 -54.424154 -41.702446 -598.10688 0 1690800 -598.10708 -598.10708 1.8303696 4.0354287 -0.45312877 1.9088088 -598.10708 0 1690900 -598.10709 -598.10709 -1.0513745 2.0026858 1.1493698 -6.3061789 -598.10709 0 1691000 -598.10709 -598.10709 -0.510144 -0.87345449 0.62293537 -1.2799129 -598.10709 0 1691100 -598.10709 -598.10709 -0.054125631 -0.20530438 0.52925199 -0.4863245 -598.10709 0 1691200 -598.10709 -598.10709 0.08086387 0.077706179 0.06258632 0.10229911 -598.10709 0 1691300 -598.10709 -598.10709 0.052951719 0.07968598 0.037887928 0.041281248 -598.10709 0 1691400 -598.10709 -598.10709 0.016436197 0.041392452 -0.014882739 0.022798877 -598.10709 0 1691500 -598.10709 -598.10709 0.00042012357 0.00076958667 0.0011937049 -0.00070292089 -598.10709 0 1691596 -598.10709 -598.10709 1.4643623e-05 2.6463477e-05 3.2811402e-05 -1.5344009e-05 -598.10709 0 Loop time of 3.07521 on 1 procs for 962 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.100221422 -598.107086978 -598.107086978 Force two-norm initial, final = 2.64434 8.0661e-08 Force max component initial, final = 2.43513 5.56185e-08 Final line search alpha, max atom move = 1 5.56185e-08 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3238 | 2.3238 | 2.3238 | 0.0 | 75.57 Neigh | 0.32133 | 0.32133 | 0.32133 | 0.0 | 10.45 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 4.05 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.04 Other | | 0.304 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691596 -597.99155 -597.99155 348.84809 -206.97489 262.04161 991.47753 -597.99155 0 1691600 -597.99215 -597.99215 -624.05409 -1045.1462 -1015.9078 188.89173 -597.99215 0 1691700 -597.99486 -597.99486 -3.5822699 -3.2803155 -2.3399912 -5.126503 -597.99486 0 1691800 -597.9949 -597.9949 -1.9034621 -3.7890981 -0.9450134 -0.9762746 -597.9949 0 1691900 -597.9949 -597.9949 0.23918573 -0.02428156 0.21433801 0.52750073 -597.9949 0 1692000 -597.9949 -597.9949 0.072308648 0.063903886 0.091276361 0.061745698 -597.9949 0 1692100 -597.9949 -597.9949 -0.00048068039 -0.0033167545 0.0013154925 0.0005592209 -597.9949 0 1692200 -597.9949 -597.9949 0.0001387778 0.00028656924 1.4433115e-05 0.00011533104 -597.9949 0 1692300 -597.9949 -597.9949 3.0228408e-07 9.6618724e-06 1.8443003e-05 -2.7198024e-05 -597.9949 0 1692308 -597.9949 -597.9949 1.417781e-07 5.9171509e-07 5.6374216e-06 -5.8038024e-06 -597.9949 0 Loop time of 2.22502 on 1 procs for 712 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.991548932 -597.99490024 -597.99490024 Force two-norm initial, final = 1.82455 1.42802e-08 Force max component initial, final = 1.6807 9.83814e-09 Final line search alpha, max atom move = 1 9.83814e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7128 | 1.7128 | 1.7128 | 0.0 | 76.98 Neigh | 0.23397 | 0.23397 | 0.23397 | 0.0 | 10.52 Comm | 0.046951 | 0.046951 | 0.046951 | 0.0 | 2.11 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.2302 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692308 -597.93268 -597.93268 179.96979 -113.52052 125.21964 528.21024 -597.93268 0 1692400 -597.93366 -597.93366 -3.7140827 -3.1429643 -6.2062971 -1.7929867 -597.93366 0 1692500 -597.93367 -597.93367 0.87026438 -1.9162392 1.3976878 3.1293445 -597.93367 0 1692600 -597.93367 -597.93367 -0.40288636 -0.78202417 0.41981711 -0.84645202 -597.93367 0 1692700 -597.93367 -597.93367 -0.030908497 -0.10390308 0.048834877 -0.037657288 -597.93367 0 1692800 -597.93367 -597.93367 -0.057832539 -0.18045552 0.038108057 -0.031150156 -597.93367 0 1692900 -597.93367 -597.93367 0.00069113742 0.0019971705 -0.0032821843 0.0033584261 -597.93367 0 1693000 -597.93367 -597.93367 0.00010087514 0.00050969685 -0.0004372774 0.00023020598 -597.93367 0 1693100 -597.93367 -597.93367 2.1122987e-06 -1.3553361e-05 1.3624396e-05 6.2658611e-06 -597.93367 0 1693200 -597.93367 -597.93367 1.536976e-08 -2.5861976e-08 3.1287647e-08 4.0683608e-08 -597.93367 0 1693217 -597.93367 -597.93367 2.0121178e-08 2.636221e-08 1.8948103e-08 1.505322e-08 -597.93367 0 Loop time of 2.04442 on 1 procs for 909 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.932676203 -597.933669281 -597.933669281 Force two-norm initial, final = 0.968581 7.93443e-11 Force max component initial, final = 0.89552 4.46981e-11 Final line search alpha, max atom move = 1 4.46981e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 79.01 Neigh | 0.15197 | 0.15197 | 0.15197 | 0.0 | 7.43 Comm | 0.075106 | 0.075106 | 0.075106 | 0.0 | 3.67 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.05 Other | | 0.2006 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693217 -597.92435 -597.92435 30.072619 -16.629519 22.130737 84.716637 -597.92435 0 1693300 -597.92438 -597.92438 -2.9377085 -11.626491 1.1836376 1.6297281 -597.92438 0 1693400 -597.92438 -597.92438 0.0042915431 -0.0019218931 0.044036189 -0.029239667 -597.92438 0 1693500 -597.92438 -597.92438 0.065983704 0.035558213 0.092535884 0.069857016 -597.92438 0 1693527 -597.92438 -597.92438 -0.0020251634 0.013728728 -0.00052492434 -0.019279294 -597.92438 0 Loop time of 0.74782 on 1 procs for 310 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.924352252 -597.924378108 -597.924378108 Force two-norm initial, final = 0.155633 4.06761e-05 Force max component initial, final = 0.143638 3.26882e-05 Final line search alpha, max atom move = 1 3.26882e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.627 | 0.627 | 0.627 | 0.0 | 83.84 Neigh | 0.027884 | 0.027884 | 0.027884 | 0.0 | 3.73 Comm | 0.017929 | 0.017929 | 0.017929 | 0.0 | 2.40 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.05 Other | | 0.07456 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693527 -597.96678 -597.96678 -122.46238 66.29707 -74.404534 -359.27966 -597.96678 0 1693600 -597.96722 -597.96722 -9.314341 -21.03671 -5.9333648 -0.97294796 -597.96722 0 1693700 -597.96724 -597.96724 -1.0869657 -3.4666762 2.6932232 -2.487444 -597.96724 0 1693800 -597.96724 -597.96724 1.360588 1.1674169 1.4281423 1.4862049 -597.96724 0 1693900 -597.96724 -597.96724 0.041372286 0.069195821 -0.00013775483 0.055058793 -597.96724 0 1694000 -597.96724 -597.96724 0.00014602799 -0.00014388474 0.0004394907 0.00014247801 -597.96724 0 1694100 -597.96724 -597.96724 8.7621066e-05 8.062546e-05 8.7277462e-05 9.4960276e-05 -597.96724 0 1694176 -597.96724 -597.96724 0.00029709202 0.00031794338 0.00038574392 0.00018758875 -597.96724 0 Loop time of 2.44168 on 1 procs for 649 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.966777463 -597.967235701 -597.967235701 Force two-norm initial, final = 0.650715 9.14703e-07 Force max component initial, final = 0.60917 6.54008e-07 Final line search alpha, max atom move = 1 6.54008e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 73.22 Neigh | 0.32131 | 0.32131 | 0.32131 | 0.0 | 13.16 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 4.88 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.2125 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694176 -598.05957 -598.05957 -274.08994 174.70351 -207.68136 -789.29196 -598.05957 0 1694200 -598.06159 -598.06159 45.299214 94.901424 70.191083 -29.194867 -598.06159 0 1694300 -598.0618 -598.0618 -3.7562021 -3.8911244 -2.465747 -4.9117349 -598.0618 0 1694400 -598.06181 -598.06181 -1.4547105 -5.9790924 -2.2756777 3.8906386 -598.06181 0 1694500 -598.06181 -598.06181 0.38541289 0.88837041 -0.63359283 0.90146109 -598.06181 0 1694600 -598.06181 -598.06181 -0.05748054 0.18750454 -0.057806641 -0.30213952 -598.06181 0 1694700 -598.06181 -598.06181 0.035356992 0.17602338 -0.15365402 0.083701617 -598.06181 0 1694800 -598.06181 -598.06181 0.023067119 -0.13963588 0.18850767 0.020329563 -598.06181 0 1694900 -598.06181 -598.06181 0.00063231921 -0.0043710198 0.0042480702 0.0020199072 -598.06181 0 1695000 -598.06181 -598.06181 0.00016066908 0.001071355 0.0013672835 -0.0019566312 -598.06181 0 1695100 -598.06181 -598.06181 7.417824e-07 -1.5087907e-07 1.0405715e-06 1.3356548e-06 -598.06181 0 1695200 -598.06181 -598.06181 -1.6331628e-07 -2.2737736e-07 -1.6020999e-07 -1.0236149e-07 -598.06181 0 1695300 -598.06181 -598.06181 -6.7062974e-09 -7.3629213e-08 4.8029622e-08 5.4806995e-09 -598.06181 0 1695341 -598.06181 -598.06181 5.0411907e-09 2.1427885e-09 1.5166147e-08 -2.1853633e-09 -598.06181 0 Loop time of 3.59593 on 1 procs for 1165 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.05957011 -598.061812739 -598.061812739 Force two-norm initial, final = 1.45487 2.82798e-11 Force max component initial, final = 1.3382 2.57108e-11 Final line search alpha, max atom move = 1 2.57108e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8901 | 2.8901 | 2.8901 | 0.0 | 80.37 Neigh | 0.27658 | 0.27658 | 0.27658 | 0.0 | 7.69 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 2.84 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.04 Other | | 0.3255 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52166 ave 52166 max 52166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52166 Ave neighs/atom = 449.707 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695341 -598.20053 -598.20053 -419.43125 239.49432 -314.99724 -1182.7908 -598.20053 0 1695400 -598.20543 -598.20543 -31.236615 -53.408664 11.569938 -51.871119 -598.20543 0 1695500 -598.20567 -598.20567 -1.0535216 -0.38598922 -3.0508501 0.27627441 -598.20567 0 1695600 -598.20567 -598.20567 0.76182493 -0.18403868 1.5047355 0.96477799 -598.20567 0 1695700 -598.20567 -598.20567 0.042442438 0.095132486 0.038284841 -0.0060900127 -598.20567 0 1695800 -598.20567 -598.20567 -0.017782041 -0.019467938 -0.019261523 -0.014616661 -598.20567 0 1695900 -598.20567 -598.20567 -0.02136168 -0.029052449 -0.022017224 -0.013015366 -598.20567 0 1695915 -598.20567 -598.20567 0.0047520789 0.0049739395 0.0060940495 0.0031882477 -598.20567 0 Loop time of 1.61727 on 1 procs for 574 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.200527848 -598.205671568 -598.205671568 Force two-norm initial, final = 2.17466 2.32677e-05 Force max component initial, final = 2.00512 1.03293e-05 Final line search alpha, max atom move = 1 1.03293e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 66.85 Neigh | 0.31851 | 0.31851 | 0.31851 | 0.0 | 19.69 Comm | 0.075927 | 0.075927 | 0.075927 | 0.0 | 4.69 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.1409 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695915 -598.38482 -598.38482 -539.35522 325.00324 -423.56477 -1519.5041 -598.38482 0 1696000 -598.39333 -598.39333 23.706072 17.518797 18.430057 35.169361 -598.39333 0 1696100 -598.3935 -598.3935 -0.023969232 7.6273659 4.6696105 -12.368884 -598.3935 0 1696200 -598.39351 -598.39351 0.80456143 1.3918431 0.5483425 0.47349869 -598.39351 0 1696300 -598.39351 -598.39351 -2.9671612 -3.5015058 -2.0279429 -3.3720348 -598.39351 0 1696400 -598.39351 -598.39351 0.11423995 0.05056816 0.24980693 0.042344749 -598.39351 0 1696500 -598.39351 -598.39351 0.04083497 0.18465971 0.011198198 -0.073352999 -598.39351 0 1696600 -598.39351 -598.39351 0.021819517 0.015389716 0.012359104 0.03770973 -598.39351 0 1696700 -598.39351 -598.39351 0.0061368137 0.0048935121 0.0049380843 0.0085788447 -598.39351 0 1696755 -598.39351 -598.39351 -1.0389738e-05 -1.3984523e-05 -1.303415e-05 -4.1505401e-06 -598.39351 0 Loop time of 2.373 on 1 procs for 840 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.384819995 -598.393506649 -598.393506649 Force two-norm initial, final = 2.80778 4.97924e-08 Force max component initial, final = 2.57548 2.36959e-08 Final line search alpha, max atom move = 1 2.36959e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 77.53 Neigh | 0.22235 | 0.22235 | 0.22235 | 0.0 | 9.37 Comm | 0.092108 | 0.092108 | 0.092108 | 0.0 | 3.88 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.2173 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52224 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 450.207 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696755 -598.6038 -598.6038 -630.91365 405.29023 -530.21746 -1767.8137 -598.6038 0 1696800 -598.61526 -598.61526 26.234333 -126.6823 152.16636 53.218937 -598.61526 0 1696900 -598.61576 -598.61576 -34.364596 -56.308313 25.588293 -72.373767 -598.61576 0 1697000 -598.61578 -598.61578 0.099806704 -1.3252827 -1.995529 3.6202318 -598.61578 0 1697100 -598.61579 -598.61579 2.4617946 2.3866689 1.562199 3.4365158 -598.61579 0 1697200 -598.61579 -598.61579 -0.58979138 -0.10689453 -1.2256005 -0.43687909 -598.61579 0 1697300 -598.61579 -598.61579 -0.12810687 0.084393357 -0.5139105 0.045196534 -598.61579 0 1697400 -598.61579 -598.61579 -0.012730202 -0.022711426 -0.01343667 -0.0020425097 -598.61579 0 1697500 -598.61579 -598.61579 -0.0010671794 -0.00041616026 0.0011628688 -0.0039482467 -598.61579 0 1697600 -598.61579 -598.61579 -9.5716066e-06 -8.8798683e-06 -8.4850596e-06 -1.1349892e-05 -598.61579 0 1697700 -598.61579 -598.61579 -2.4950977e-08 -7.3552876e-08 -1.0794643e-07 1.0664637e-07 -598.61579 0 1697705 -598.61579 -598.61579 1.1375448e-06 1.3085276e-06 1.0131423e-06 1.0909645e-06 -598.61579 0 Loop time of 2.85986 on 1 procs for 950 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.603795431 -598.615788448 -598.615788448 Force two-norm initial, final = 3.29318 3.42918e-09 Force max component initial, final = 2.99566 2.21657e-09 Final line search alpha, max atom move = 1 2.21657e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 65.70 Neigh | 0.51838 | 0.51838 | 0.51838 | 0.0 | 18.13 Comm | 0.1052 | 0.1052 | 0.1052 | 0.0 | 3.68 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.05 Other | | 0.3557 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 236 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697705 -598.84071 -598.84071 -676.35602 495.36971 -625.84472 -1898.5931 -598.84071 0 1697800 -598.85435 -598.85435 14.031627 26.893166 -30.086916 45.288632 -598.85435 0 1697900 -598.8545 -598.8545 -3.1065671 -4.7026607 -6.1711465 1.5541058 -598.8545 0 1698000 -598.85452 -598.85452 0.275315 0.016105058 0.68276053 0.1270794 -598.85452 0 1698100 -598.85452 -598.85452 -1.195923 0.49361067 -1.7190353 -2.3623444 -598.85452 0 1698200 -598.85452 -598.85452 -0.10614357 7.8647084e-05 -0.16280547 -0.15570388 -598.85452 0 1698300 -598.85452 -598.85452 -0.01394289 -0.05083763 -0.046261758 0.055270718 -598.85452 0 1698400 -598.85452 -598.85452 0.015012687 0.012192933 0.0018441817 0.031000946 -598.85452 0 1698440 -598.85452 -598.85452 0.0015483275 -0.00082747158 0.00069401234 0.0047784417 -598.85452 0 Loop time of 2.24445 on 1 procs for 735 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.840711951 -598.854517283 -598.854517283 Force two-norm initial, final = 3.58446 9.04433e-06 Force max component initial, final = 3.21643 8.09569e-06 Final line search alpha, max atom move = 1 8.09569e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 65.17 Neigh | 0.46148 | 0.46148 | 0.46148 | 0.0 | 20.56 Comm | 0.073909 | 0.073909 | 0.073909 | 0.0 | 3.29 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.05 Other | | 0.2452 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 211 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698440 -599.06673 -599.06673 -631.52084 586.56324 -704.09527 -1777.0305 -599.06673 0 1698500 -599.07841 -599.07841 -61.593356 -165.79337 -15.672603 -3.3140916 -599.07841 0 1698600 -599.07898 -599.07898 -0.87740935 -4.7542096 5.861025 -3.7390435 -599.07898 0 1698700 -599.07901 -599.07901 -0.70789904 0.085493919 -1.9221425 -0.2870485 -599.07901 0 1698800 -599.07901 -599.07901 0.26396163 0.25790783 0.30203857 0.23193849 -599.07901 0 1698900 -599.07901 -599.07901 -0.1149964 -0.1440304 -0.048640896 -0.15231789 -599.07901 0 1699000 -599.07901 -599.07901 -0.083267414 -0.041248028 -0.10816513 -0.10038908 -599.07901 0 1699100 -599.07901 -599.07901 -0.042592622 -0.005996595 -0.053979912 -0.06780136 -599.07901 0 1699200 -599.07901 -599.07901 0.0096128322 0.0059040369 0.01164461 0.011289849 -599.07901 0 1699242 -599.07901 -599.07901 0.00024612807 0.0001672728 0.00024187342 0.00032923799 -599.07901 0 Loop time of 2.36706 on 1 procs for 802 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.066725521 -599.079011067 -599.079011067 Force two-norm initial, final = 3.47372 1.23864e-06 Force max component initial, final = 3.00966 5.57649e-07 Final line search alpha, max atom move = 1 5.57649e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.795 | 1.795 | 1.795 | 0.0 | 75.83 Neigh | 0.23989 | 0.23989 | 0.23989 | 0.0 | 10.13 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 4.41 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Other | | 0.2263 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699242 -599.23753 -599.23753 -456.26843 676.51526 -744.08115 -1301.2394 -599.23753 0 1699300 -599.24414 -599.24414 -37.653581 57.850249 -36.089016 -134.72198 -599.24414 0 1699400 -599.24443 -599.24443 -3.3873563 -4.4425635 -0.33727032 -5.3822352 -599.24443 0 1699500 -599.24443 -599.24443 -0.51823724 2.3450626 -11.326624 7.4268493 -599.24443 0 1699600 -599.24443 -599.24443 0.025700539 0.019238849 -0.37202229 0.42988506 -599.24443 0 1699700 -599.24443 -599.24443 0.038572488 0.029798918 0.017002745 0.0689158 -599.24443 0 1699800 -599.24443 -599.24443 0.020598519 0.021015493 0.01824745 0.022532615 -599.24443 0 1699900 -599.24443 -599.24443 0.00043832824 0.00025805349 0.00023592583 0.00082100541 -599.24443 0 1700000 -599.24443 -599.24443 -1.6022591e-07 -2.024192e-05 1.681601e-05 2.9452317e-06 -599.24443 0 1700030 -599.24443 -599.24443 -1.4821924e-07 -1.5174057e-07 -1.3469641e-07 -1.5822073e-07 -599.24443 0 Loop time of 2.17789 on 1 procs for 788 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.237533047 -599.244432089 -599.244432089 Force two-norm initial, final = 2.84437 4.4754e-10 Force max component initial, final = 2.20328 2.67918e-10 Final line search alpha, max atom move = 1 2.67918e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6521 | 1.6521 | 1.6521 | 0.0 | 75.86 Neigh | 0.2252 | 0.2252 | 0.2252 | 0.0 | 10.34 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 6.12 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.04 Other | | 0.1662 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 123 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700030 -599.29671 -599.29671 -132.39657 742.134 -724.25729 -415.06644 -599.29671 0 1700100 -599.29769 -599.29769 31.00001 30.277966 43.668039 19.054024 -599.29769 0 1700200 -599.2977 -599.2977 0.8811731 0.071937761 1.3323228 1.2392587 -599.2977 0 1700300 -599.2977 -599.2977 -0.21321228 0.37993085 -0.82345942 -0.19610827 -599.2977 0 1700400 -599.29771 -599.29771 -0.67851793 -0.44155845 -1.2025103 -0.39148501 -599.29771 0 1700447 -599.29771 -599.29771 0.010835354 0.094237955 -0.12590744 0.06417555 -599.29771 0 Loop time of 0.902938 on 1 procs for 417 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.29670901 -599.297705054 -599.297705054 Force two-norm initial, final = 1.90125 0.0003009 Force max component initial, final = 1.25637 0.000213181 Final line search alpha, max atom move = 1 0.000213181 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69239 | 0.69239 | 0.69239 | 0.0 | 76.68 Neigh | 0.092845 | 0.092845 | 0.092845 | 0.0 | 10.28 Comm | 0.027178 | 0.027178 | 0.027178 | 0.0 | 3.01 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.05 Other | | 0.08991 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700447 -599.19508 -599.19508 315.63266 760.383 -642.58061 829.09558 -599.19508 0 1700500 -599.19754 -599.19754 2.569532 6.6002576 7.92805 -6.8197114 -599.19754 0 1700600 -599.19765 -599.19765 1.7745093 -1.737934 9.651352 -2.5898903 -599.19765 0 1700700 -599.19766 -599.19766 -0.38009624 -0.55751266 -0.37627509 -0.20650098 -599.19766 0 1700800 -599.19766 -599.19766 0.31441636 -1.3938123 2.3159405 0.021120892 -599.19766 0 1700900 -599.19766 -599.19766 -0.027642147 -0.16281997 -0.017385386 0.097278912 -599.19766 0 1700956 -599.19766 -599.19766 -0.0035905997 0.011764073 -0.0096365238 -0.012899348 -599.19766 0 Loop time of 1.26844 on 1 procs for 509 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.195077673 -599.197659628 -599.197659628 Force two-norm initial, final = 2.22262 7.33005e-05 Force max component initial, final = 1.40352 2.18358e-05 Final line search alpha, max atom move = 1 2.18358e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91471 | 0.91471 | 0.91471 | 0.0 | 72.11 Neigh | 0.19592 | 0.19592 | 0.19592 | 0.0 | 15.45 Comm | 0.069142 | 0.069142 | 0.069142 | 0.0 | 5.45 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.0879 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 113 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700956 -598.92208 -598.92208 802.08572 693.13555 -501.60222 2214.7238 -598.92208 0 1701000 -598.93825 -598.93825 -35.458792 136.99391 -74.351253 -169.01904 -598.93825 0 1701100 -598.93906 -598.93906 -11.708482 -15.124362 -5.0778724 -14.923212 -598.93906 0 1701200 -598.93912 -598.93912 -2.7418254 -0.8428772 0.27542467 -7.6580238 -598.93912 0 1701300 -598.93912 -598.93912 -0.28915257 -0.11459818 -0.43398565 -0.3188739 -598.93912 0 1701369 -598.93912 -598.93912 -0.01860055 0.074231488 -0.085845861 -0.044187278 -598.93912 0 Loop time of 1.23527 on 1 procs for 413 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.92207827 -598.939122636 -598.939122636 Force two-norm initial, final = 4.14008 0.000291863 Force max component initial, final = 3.74957 0.000145399 Final line search alpha, max atom move = 1 0.000145399 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84783 | 0.84783 | 0.84783 | 0.0 | 68.64 Neigh | 0.26222 | 0.26222 | 0.26222 | 0.0 | 21.23 Comm | 0.047866 | 0.047866 | 0.047866 | 0.0 | 3.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.04 Other | | 0.07675 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701369 -598.51911 -598.51911 1224.6096 555.33075 -335.27849 3453.7766 -598.51911 0 1701400 -598.55509 -598.55509 -304.68042 -491.74215 97.066605 -519.36572 -598.55509 0 1701500 -598.55781 -598.55781 -12.955921 -42.030572 7.3983338 -4.2355243 -598.55781 0 1701600 -598.55797 -598.55797 7.7424519 7.0915313 -4.6855319 20.821356 -598.55797 0 1701700 -598.55797 -598.55797 -0.25593858 0.81660096 -1.0684726 -0.51594415 -598.55797 0 1701800 -598.55797 -598.55797 0.32475885 0.099560658 0.62106227 0.25365361 -598.55797 0 1701900 -598.55797 -598.55797 0.63278267 0.40512868 1.4997392 -0.0065198245 -598.55797 0 1702000 -598.55797 -598.55797 0.010371834 -0.12746407 0.11354068 0.045038884 -598.55797 0 1702100 -598.55797 -598.55797 0.015496809 -0.018750334 0.067863476 -0.0026227145 -598.55797 0 1702200 -598.55797 -598.55797 0.024692952 0.010972639 0.012925503 0.050180715 -598.55797 0 1702294 -598.55797 -598.55797 -0.0073042444 -0.011671151 -0.0035218839 -0.0067196984 -598.55797 0 Loop time of 2.37628 on 1 procs for 925 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.519111339 -598.557968893 -598.557968893 Force two-norm initial, final = 6.14534 2.36499e-05 Force max component initial, final = 5.84896 1.97745e-05 Final line search alpha, max atom move = 1 1.97745e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6811 | 1.6811 | 1.6811 | 0.0 | 70.74 Neigh | 0.37947 | 0.37947 | 0.37947 | 0.0 | 15.97 Comm | 0.096087 | 0.096087 | 0.096087 | 0.0 | 4.04 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.05 Other | | 0.2182 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52281 ave 52281 max 52281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52281 Ave neighs/atom = 450.698 Neighbor list builds = 198 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702294 -598.05442 -598.05442 1485.375 364.3026 -191.66713 4283.4896 -598.05442 0 1702300 -598.0921 -598.0921 -508.94823 -356.98189 -606.29979 -563.56303 -598.0921 0 1702400 -598.11061 -598.11061 -207.44229 -318.124 -125.91682 -178.28604 -598.11061 0 1702500 -598.1107 -598.1107 0.88691633 0.62286427 -0.03332512 2.0712099 -598.1107 0 1702600 -598.11071 -598.11071 -2.1528191 2.1105176 0.86674815 -9.435723 -598.11071 0 1702700 -598.11071 -598.11071 -0.00046508713 -0.08804269 -0.23356894 0.32021637 -598.11071 0 1702800 -598.11071 -598.11071 -0.0024213557 0.019846028 0.0038227309 -0.030932826 -598.11071 0 1702900 -598.11071 -598.11071 -0.070789491 -0.049384341 -0.071315833 -0.0916683 -598.11071 0 1703000 -598.11071 -598.11071 0.10440523 0.10009436 0.11711111 0.096010229 -598.11071 0 1703100 -598.11071 -598.11071 -0.0031809627 -0.004876044 -0.0014917904 -0.0031750538 -598.11071 0 1703124 -598.11071 -598.11071 -1.3203143e-05 1.5898448e-05 4.9738755e-05 -0.00010524663 -598.11071 0 Loop time of 1.76937 on 1 procs for 830 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.054424528 -598.11070671 -598.11070671 Force two-norm initial, final = 7.52529 4.46037e-07 Force max component initial, final = 7.25724 1.78295e-07 Final line search alpha, max atom move = 1 1.78295e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 71.25 Neigh | 0.28806 | 0.28806 | 0.28806 | 0.0 | 16.28 Comm | 0.071752 | 0.071752 | 0.071752 | 0.0 | 4.06 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.07 Other | | 0.1474 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703124 -597.58497 -597.58497 1547.8864 157.97577 -87.902955 4573.5863 -597.58497 0 1703200 -597.64594 -597.64594 -25.613716 -20.330586 -24.343264 -32.167298 -597.64594 0 1703300 -597.6476 -597.6476 8.515994 -8.4373902 16.293125 17.692248 -597.6476 0 1703400 -597.64761 -597.64761 0.27421356 2.5075902 1.5298598 -3.2148093 -597.64761 0 1703500 -597.64762 -597.64762 0.043934153 0.45196406 0.083647959 -0.40380956 -597.64762 0 1703600 -597.64762 -597.64762 -1.1656712 -1.6832962 -1.3197515 -0.49396588 -597.64762 0 1703700 -597.64762 -597.64762 0.22438504 0.1435019 -0.2802359 0.80988913 -597.64762 0 1703800 -597.64762 -597.64762 0.21172304 0.057194416 0.10454454 0.47343017 -597.64762 0 1703900 -597.64762 -597.64762 0.1240708 0.047941855 0.27330166 0.050968875 -597.64762 0 1704000 -597.64762 -597.64762 -0.032825752 -0.019006562 -0.038995739 -0.040474953 -597.64762 0 1704100 -597.64762 -597.64762 -6.5184794e-05 -0.00029216352 -2.8429296e-06 9.9452068e-05 -597.64762 0 1704200 -597.64762 -597.64762 4.322146e-05 -2.3301737e-05 -1.9512395e-05 0.00017247851 -597.64762 0 1704300 -597.64762 -597.64762 -1.3412892e-09 -3.7721332e-09 -4.3774055e-09 4.1256711e-09 -597.64762 0 1704314 -597.64762 -597.64762 1.3427043e-08 2.8372573e-08 1.2650008e-08 -7.4145186e-10 -597.64762 0 Loop time of 3.38057 on 1 procs for 1190 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.584969783 -597.647619646 -597.647619646 Force two-norm initial, final = 8.0059 5.3577e-11 Force max component initial, final = 7.75289 4.81294e-11 Final line search alpha, max atom move = 1 4.81294e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5693 | 2.5693 | 2.5693 | 0.0 | 76.00 Neigh | 0.31361 | 0.31361 | 0.31361 | 0.0 | 9.28 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 3.30 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.05 Other | | 0.3841 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 230 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704314 -597.1447 -597.1447 1493.4516 0.2265629 -26.070293 4506.1985 -597.1447 0 1704400 -597.20364 -597.20364 -3.1676413 -15.623197 26.368446 -20.248174 -597.20364 0 1704500 -597.20437 -597.20437 48.330834 73.493258 65.674254 5.8249907 -597.20437 0 1704600 -597.2044 -597.2044 -0.30657038 -0.43058372 -0.47522508 -0.013902335 -597.2044 0 1704700 -597.20441 -597.20441 0.12915284 0.11031863 0.35910037 -0.081960459 -597.20441 0 1704800 -597.20441 -597.20441 -0.017842379 0.013330899 0.008121447 -0.074979484 -597.20441 0 1704900 -597.20441 -597.20441 0.043847453 0.059762526 0.031388284 0.04039155 -597.20441 0 1705000 -597.20441 -597.20441 0.00071498381 -4.0959636e-05 0.00098068972 0.0012052213 -597.20441 0 1705100 -597.20441 -597.20441 1.9446226e-05 2.1511207e-05 1.7270124e-05 1.9557346e-05 -597.20441 0 1705154 -597.20441 -597.20441 3.2729985e-07 -3.4533677e-07 -1.1108524e-07 1.4383216e-06 -597.20441 0 Loop time of 1.86214 on 1 procs for 840 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.144698861 -597.204407367 -597.204407367 Force two-norm initial, final = 7.8799 2.58747e-09 Force max component initial, final = 7.64312 2.43945e-09 Final line search alpha, max atom move = 1 2.43945e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 74.16 Neigh | 0.19759 | 0.19759 | 0.19759 | 0.0 | 10.61 Comm | 0.084018 | 0.084018 | 0.084018 | 0.0 | 4.51 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.05 Other | | 0.1984 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705154 -596.74894 -596.74894 1375.0827 -89.550463 1.8613204 4212.9371 -596.74894 0 1705200 -596.79848 -596.79848 -42.879278 -42.87894 -43.904621 -41.854273 -596.79848 0 1705300 -596.80042 -596.80042 -286.61679 -142.9818 -267.88694 -448.98162 -596.80042 0 1705400 -596.80049 -596.80049 -3.8565086 -1.3739608 -6.1196821 -4.0758828 -596.80049 0 1705500 -596.80049 -596.80049 -1.4604311 -2.022916 -1.3052225 -1.0531548 -596.80049 0 1705600 -596.80049 -596.80049 0.0015360607 -0.056652944 -0.064687115 0.12594824 -596.80049 0 1705700 -596.80049 -596.80049 -0.050864946 -0.082040283 -0.083125761 0.012571206 -596.80049 0 1705800 -596.80049 -596.80049 -0.011825157 -0.002135334 -0.022360463 -0.010979675 -596.80049 0 1705900 -596.80049 -596.80049 -0.00013039185 -0.00055034892 -0.0005394961 0.00069866948 -596.80049 0 1706000 -596.80049 -596.80049 -6.5143834e-06 6.0075925e-07 -1.5983175e-05 -4.1607343e-06 -596.80049 0 1706100 -596.80049 -596.80049 5.0499698e-08 5.908749e-08 5.204924e-08 4.0362363e-08 -596.80049 0 1706116 -596.80049 -596.80049 -3.6020624e-08 -2.1509587e-08 -4.2677401e-08 -4.3874884e-08 -596.80049 0 Loop time of 3.2229 on 1 procs for 962 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.748939344 -596.800494548 -596.800494548 Force two-norm initial, final = 7.3652 1.24763e-10 Force max component initial, final = 7.14991 7.4459e-11 Final line search alpha, max atom move = 1 7.4459e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3439 | 2.3439 | 2.3439 | 0.0 | 72.73 Neigh | 0.41876 | 0.41876 | 0.41876 | 0.0 | 12.99 Comm | 0.187 | 0.187 | 0.187 | 0.0 | 5.80 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.04 Other | | 0.2716 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 232 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706116 -596.40349 -596.40349 1231.0466 -137.18913 22.141752 3808.1871 -596.40349 0 1706200 -596.44465 -596.44465 4.4329465 -47.840999 -99.032206 160.17204 -596.44465 0 1706300 -596.44512 -596.44512 -20.98774 -7.9692831 -4.8763246 -50.117613 -596.44512 0 1706400 -596.44513 -596.44513 -1.158575 -0.49992307 -1.2415452 -1.7342569 -596.44513 0 1706500 -596.44514 -596.44514 0.64647838 -3.2569679 2.6279924 2.5684107 -596.44514 0 1706600 -596.44514 -596.44514 -0.094072362 -0.087663801 -0.065666639 -0.12888665 -596.44514 0 1706624 -596.44514 -596.44514 -0.05542943 -0.069494488 -0.079796098 -0.016997705 -596.44514 0 Loop time of 1.34855 on 1 procs for 508 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.403493026 -596.445137132 -596.445137132 Force two-norm initial, final = 6.65569 0.000248544 Force max component initial, final = 6.46663 0.000135565 Final line search alpha, max atom move = 1 0.000135565 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82951 | 0.82951 | 0.82951 | 0.0 | 61.51 Neigh | 0.34175 | 0.34175 | 0.34175 | 0.0 | 25.34 Comm | 0.060974 | 0.060974 | 0.060974 | 0.0 | 4.52 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.05 Other | | 0.1155 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 238 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706624 -596.11 -596.11 1043.643 -180.78846 36.499234 3275.2183 -596.11 0 1706700 -596.14054 -596.14054 4.3814631 44.085298 -63.813129 32.87222 -596.14054 0 1706800 -596.14124 -596.14124 -2.1122522 -0.78158237 -4.172557 -1.3826172 -596.14124 0 1706900 -596.14125 -596.14125 -0.76602066 -2.2959501 -0.45709806 0.45498619 -596.14125 0 1707000 -596.14126 -596.14126 1.5907591 5.723209 -1.7834453 0.83251357 -596.14126 0 1707100 -596.14126 -596.14126 -0.32386359 -0.25554475 -0.31889026 -0.39715576 -596.14126 0 1707200 -596.14126 -596.14126 0.0046862975 0.032992709 0.0065196295 -0.025453446 -596.14126 0 1707300 -596.14126 -596.14126 -0.00051293513 6.4462904e-05 -0.00026572467 -0.0013375436 -596.14126 0 1707400 -596.14126 -596.14126 1.8516859e-07 -3.6073385e-06 -3.9237506e-06 8.0865949e-06 -596.14126 0 1707500 -596.14126 -596.14126 -2.6975924e-07 -5.4711376e-07 1.3576709e-07 -3.9793106e-07 -596.14126 0 1707574 -596.14126 -596.14126 -1.2035501e-07 8.5133839e-09 -2.3318529e-07 -1.3639314e-07 -596.14126 0 Loop time of 2.9564 on 1 procs for 950 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.109998551 -596.141255449 -596.141255449 Force two-norm initial, final = 5.73029 4.61978e-10 Force max component initial, final = 5.56452 3.96339e-10 Final line search alpha, max atom move = 1 3.96339e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1283 | 2.1283 | 2.1283 | 0.0 | 71.99 Neigh | 0.38715 | 0.38715 | 0.38715 | 0.0 | 13.10 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 4.50 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.04 Other | | 0.3064 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707574 -595.8657 -595.8657 865.66148 -193.13267 39.657628 2750.4595 -595.8657 0 1707600 -595.88569 -595.88569 -87.528002 -34.518314 150.57237 -378.63806 -595.88569 0 1707700 -595.88787 -595.88787 -71.513931 -107.03345 -0.9261286 -106.58221 -595.88787 0 1707800 -595.88795 -595.88795 -5.2383465 -3.9146859 0.31109486 -12.111449 -595.88795 0 1707900 -595.88796 -595.88796 4.852144 1.4731052 20.986758 -7.9034312 -595.88796 0 1708000 -595.88796 -595.88796 -0.39403418 -0.73152733 -0.16007297 -0.29050223 -595.88796 0 1708100 -595.88796 -595.88796 -0.14861923 -0.047562269 -0.0815689 -0.31672652 -595.88796 0 1708181 -595.88796 -595.88796 0.00058724623 0.0014117019 -0.0051955975 0.0055456343 -595.88796 0 Loop time of 1.83558 on 1 procs for 607 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.865695225 -595.887963342 -595.887963342 Force two-norm initial, final = 4.81615 2.38744e-05 Force max component initial, final = 4.67512 9.42624e-06 Final line search alpha, max atom move = 1 9.42624e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 70.65 Neigh | 0.25265 | 0.25265 | 0.25265 | 0.0 | 13.76 Comm | 0.082161 | 0.082161 | 0.082161 | 0.0 | 4.48 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.04 Other | | 0.203 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708181 -595.66861 -595.66861 701.65931 -170.15049 36.720468 2238.4079 -595.66861 0 1708200 -595.68136 -595.68136 -19.365786 -303.05739 327.26899 -82.308953 -595.68136 0 1708300 -595.68336 -595.68336 -11.474467 -16.451538 -13.427993 -4.5438689 -595.68336 0 1708400 -595.6835 -595.6835 -3.361767 0.5410184 -8.809133 -1.8171863 -595.6835 0 1708500 -595.68351 -595.68351 0.32604475 0.70396576 -0.49304555 0.76721403 -595.68351 0 1708600 -595.68351 -595.68351 0.49874952 0.81852818 0.16516279 0.5125576 -595.68351 0 1708700 -595.68351 -595.68351 -0.21603771 -0.2329501 -0.20572947 -0.20943355 -595.68351 0 1708797 -595.68351 -595.68351 -0.15510303 -0.20584305 -0.1064002 -0.15306583 -595.68351 0 Loop time of 1.64828 on 1 procs for 616 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.668606568 -595.683505988 -595.683505988 Force two-norm initial, final = 3.92014 0.000579847 Force max component initial, final = 3.80627 0.00035015 Final line search alpha, max atom move = 1 0.00035015 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 68.02 Neigh | 0.19634 | 0.19634 | 0.19634 | 0.0 | 11.91 Comm | 0.08523 | 0.08523 | 0.08523 | 0.0 | 5.17 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.2446 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 169 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708797 -595.51669 -595.51669 513.51214 -172.77164 8.706387 1704.6017 -595.51669 0 1708800 -595.51756 -595.51756 475.36461 197.40389 115.36567 1113.3243 -595.51756 0 1708900 -595.52552 -595.52552 11.665727 18.752273 40.554116 -24.309208 -595.52552 0 1709000 -595.52557 -595.52557 1.1949141 1.30842 1.1139439 1.1623784 -595.52557 0 1709100 -595.52558 -595.52558 -0.45927517 -1.5683319 0.80214599 -0.61163965 -595.52558 0 1709200 -595.52558 -595.52558 -0.11989513 0.39396679 -0.3873504 -0.3663018 -595.52558 0 1709300 -595.52558 -595.52558 0.06052544 -0.04058226 0.23436275 -0.012204169 -595.52558 0 1709364 -595.52558 -595.52558 -0.050326105 -0.025254013 -0.10444804 -0.021276266 -595.52558 0 Loop time of 1.42313 on 1 procs for 567 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.516687308 -595.52557784 -595.52557784 Force two-norm initial, final = 2.99284 0.000193903 Force max component initial, final = 2.89953 0.000177707 Final line search alpha, max atom move = 1 0.000177707 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97983 | 0.97983 | 0.97983 | 0.0 | 68.85 Neigh | 0.21336 | 0.21336 | 0.21336 | 0.0 | 14.99 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 3.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.04 Other | | 0.1747 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51870 ave 51870 max 51870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51870 Ave neighs/atom = 447.155 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709364 -595.40775 -595.40775 379.34889 -107.35596 12.895909 1232.5067 -595.40775 0 1709400 -595.41213 -595.41213 -30.645872 -40.191318 -115.5391 63.7928 -595.41213 0 1709500 -595.41241 -595.41241 0.99390139 0.82543853 2.7033061 -0.54704043 -595.41241 0 1709600 -595.41242 -595.41242 -0.780398 -1.5418335 0.72635088 -1.5257113 -595.41242 0 1709700 -595.41242 -595.41242 0.39850452 0.0042868052 -0.70217019 1.8933969 -595.41242 0 1709800 -595.41242 -595.41242 -0.025046264 0.13585036 -0.076878947 -0.13411021 -595.41242 0 1709900 -595.41242 -595.41242 -0.0074603314 -0.011730756 -0.0039733064 -0.0066769317 -595.41242 0 1710000 -595.41242 -595.41242 -3.1284495e-05 4.0602684e-05 -0.00046811192 0.00033365575 -595.41242 0 1710100 -595.41242 -595.41242 2.4054598e-06 1.3978389e-06 3.2534822e-06 2.5650584e-06 -595.41242 0 1710200 -595.41242 -595.41242 -1.9473779e-07 2.0101258e-08 -4.0801836e-07 -1.9629626e-07 -595.41242 0 1710300 -595.41242 -595.41242 -5.8633115e-09 -1.0036698e-08 5.6436697e-08 -6.3989934e-08 -595.41242 0 1710400 -595.41242 -595.41242 -8.0408217e-09 -4.9508701e-09 -6.3860745e-09 -1.2785521e-08 -595.41242 0 1710412 -595.41242 -595.41242 4.3598831e-09 4.9406082e-09 6.1750323e-09 1.9640088e-09 -595.41242 0 Loop time of 2.30296 on 1 procs for 1048 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.407754599 -595.412416472 -595.412416472 Force two-norm initial, final = 2.16038 1.50572e-11 Force max component initial, final = 2.09703 1.05082e-11 Final line search alpha, max atom move = 1 1.05082e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 77.91 Neigh | 0.19822 | 0.19822 | 0.19822 | 0.0 | 8.61 Comm | 0.1248 | 0.1248 | 0.1248 | 0.0 | 5.42 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.05 Other | | 0.1841 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710412 -595.34019 -595.34019 232.60304 -77.451862 12.61207 762.6489 -595.34019 0 1710500 -595.34198 -595.34198 -25.038873 -13.239751 -41.178221 -20.698648 -595.34198 0 1710600 -595.342 -595.342 0.031322436 -3.0895552 2.2649111 0.91861141 -595.342 0 1710700 -595.342 -595.342 0.083279729 0.018812435 -0.90964403 1.1406708 -595.342 0 1710800 -595.342 -595.342 -0.00064654256 0.11452231 -0.13094954 0.014487594 -595.342 0 1710900 -595.342 -595.342 -0.068964262 -0.03455364 0.048322646 -0.22066179 -595.342 0 1711000 -595.342 -595.342 -0.052174147 -0.061557732 -0.015829916 -0.079134792 -595.342 0 1711100 -595.342 -595.342 -0.030288657 -0.045728183 -0.025056597 -0.020081192 -595.342 0 1711200 -595.342 -595.342 -0.035932622 -0.052559334 0.0216078 -0.076846332 -595.342 0 1711275 -595.342 -595.342 0.00050077623 0.00056136776 0.00070068746 0.00024027347 -595.342 0 Loop time of 2.16048 on 1 procs for 863 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.34019143 -595.3420018 -595.3420018 Force two-norm initial, final = 1.33839 1.87061e-06 Force max component initial, final = 1.29784 1.19253e-06 Final line search alpha, max atom move = 1 1.19253e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7052 | 1.7052 | 1.7052 | 0.0 | 78.92 Neigh | 0.21808 | 0.21808 | 0.21808 | 0.0 | 10.09 Comm | 0.048908 | 0.048908 | 0.048908 | 0.0 | 2.26 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.05 Other | | 0.1871 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51800 ave 51800 max 51800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51800 Ave neighs/atom = 446.552 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711275 -595.31327 -595.31327 94.216382 -24.674503 9.659375 297.66427 -595.31327 0 1711300 -595.31353 -595.31353 42.297839 43.241375 43.827867 39.824274 -595.31353 0 1711400 -595.31356 -595.31356 -0.82862734 -1.764967 -1.5622834 0.84136838 -595.31356 0 1711500 -595.31356 -595.31356 -0.28067487 -0.46095904 -0.45998397 0.078918412 -595.31356 0 1711600 -595.31356 -595.31356 0.025695084 0.20624124 0.013231432 -0.14238742 -595.31356 0 1711700 -595.31356 -595.31356 -0.012019634 -0.016046343 -0.12122894 0.10121638 -595.31356 0 1711800 -595.31356 -595.31356 -0.0068792851 -0.020528954 -0.0049965928 0.0048876915 -595.31356 0 1711900 -595.31356 -595.31356 -0.0014362949 -0.005739164 -0.0022944672 0.0037247465 -595.31356 0 1712000 -595.31356 -595.31356 1.7456471e-05 3.3944914e-05 2.9956832e-05 -1.1532332e-05 -595.31356 0 1712097 -595.31356 -595.31356 -2.6953148e-08 -5.8467618e-08 -3.6676148e-09 -1.8724211e-08 -595.31356 0 Loop time of 2.3117 on 1 procs for 822 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.313272743 -595.313564933 -595.313564933 Force two-norm initial, final = 0.52246 1.53768e-10 Force max component initial, final = 0.506612 9.95144e-11 Final line search alpha, max atom move = 1 9.95144e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8957 | 1.8957 | 1.8957 | 0.0 | 82.00 Neigh | 0.074041 | 0.074041 | 0.074041 | 0.0 | 3.20 Comm | 0.079395 | 0.079395 | 0.079395 | 0.0 | 3.43 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.04 Other | | 0.2614 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51815 ave 51815 max 51815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51815 Ave neighs/atom = 446.681 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712097 -595.32676 -595.32676 -28.398799 32.654205 3.0623826 -120.91298 -595.32676 0 1712100 -595.32677 -595.32677 -13.706804 -117.41065 -12.833501 89.123741 -595.32677 0 1712200 -595.32681 -595.32681 1.1336985 1.2682076 -1.3515495 3.4844373 -595.32681 0 1712300 -595.32681 -595.32681 -0.052746174 -0.03010308 -0.065166897 -0.062968545 -595.32681 0 1712400 -595.32681 -595.32681 -0.0061930776 -0.016435745 -0.00038341634 -0.0017600715 -595.32681 0 1712500 -595.32681 -595.32681 0.0030567342 -0.00029295776 0.0048647596 0.0045984008 -595.32681 0 1712600 -595.32681 -595.32681 0.00046800962 0.00077689364 0.0005197616 0.00010737363 -595.32681 0 1712700 -595.32681 -595.32681 1.8099742e-06 -2.5093392e-06 4.0326671e-06 3.9065947e-06 -595.32681 0 1712800 -595.32681 -595.32681 3.0869114e-08 1.4640092e-08 5.8272302e-09 7.2140019e-08 -595.32681 0 1712809 -595.32681 -595.32681 1.4710437e-07 6.4698663e-08 2.5616788e-07 1.2044657e-07 -595.32681 0 Loop time of 2.13086 on 1 procs for 712 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.326757647 -595.326812631 -595.326812631 Force two-norm initial, final = 0.219607 4.99286e-10 Force max component initial, final = 0.205799 4.36001e-10 Final line search alpha, max atom move = 1 4.36001e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7205 | 1.7205 | 1.7205 | 0.0 | 80.74 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 6.47 Comm | 0.078107 | 0.078107 | 0.078107 | 0.0 | 3.67 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.04 Other | | 0.1934 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712809 -595.38051 -595.38051 -181.5749 41.719953 -15.706299 -570.73834 -595.38051 0 1712900 -595.38156 -595.38156 13.266696 33.08854 0.034368784 6.6771798 -595.38156 0 1713000 -595.38157 -595.38157 2.101017 6.5474842 1.6575266 -1.9019599 -595.38157 0 1713100 -595.38157 -595.38157 0.97327371 0.60320936 1.8121673 0.50444449 -595.38157 0 1713200 -595.38157 -595.38157 0.02054538 0.033099936 0.027116204 0.0014199999 -595.38157 0 1713300 -595.38157 -595.38157 -0.0007388773 -0.0028197352 0.0044696362 -0.0038665329 -595.38157 0 1713400 -595.38157 -595.38157 -3.0776145e-05 -0.00023299005 3.5022262e-05 0.00010563936 -595.38157 0 1713500 -595.38157 -595.38157 -4.4898966e-07 -3.2712227e-06 1.0499368e-06 8.7431683e-07 -595.38157 0 1713600 -595.38157 -595.38157 -1.6700797e-07 -2.7174487e-07 -1.6186316e-08 -2.1309272e-07 -595.38157 0 1713609 -595.38157 -595.38157 1.4883245e-08 4.0062445e-09 1.2634908e-08 2.8008583e-08 -595.38157 0 Loop time of 2.10357 on 1 procs for 800 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.380506224 -595.381574135 -595.381574135 Force two-norm initial, final = 0.999437 7.60196e-11 Force max component initial, final = 0.971402 4.76707e-11 Final line search alpha, max atom move = 1 4.76707e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 81.13 Neigh | 0.17474 | 0.17474 | 0.17474 | 0.0 | 8.31 Comm | 0.066962 | 0.066962 | 0.066962 | 0.0 | 3.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.04 Other | | 0.1541 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51791 ave 51791 max 51791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51791 Ave neighs/atom = 446.474 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713609 -595.47525 -595.47525 -304.30372 94.186681 -15.468369 -991.62948 -595.47525 0 1713700 -595.47848 -595.47848 -39.24838 -17.739549 -39.141811 -60.863779 -595.47848 0 1713800 -595.47854 -595.47854 0.57824027 0.28702728 0.95403481 0.49365871 -595.47854 0 1713900 -595.47854 -595.47854 1.0759279 0.85230963 1.0380047 1.3374694 -595.47854 0 1714000 -595.47854 -595.47854 0.065629038 0.40321764 0.095509629 -0.30184016 -595.47854 0 1714100 -595.47854 -595.47854 -0.14263019 -0.251428 -0.49796154 0.32149899 -595.47854 0 1714200 -595.47854 -595.47854 -0.34317487 -0.50249911 -0.51765926 -0.0093662463 -595.47854 0 1714300 -595.47854 -595.47854 -0.023465495 -0.13628159 -0.041426286 0.10731139 -595.47854 0 1714400 -595.47854 -595.47854 0.031965779 -0.097538116 0.18913925 0.0042962047 -595.47854 0 1714500 -595.47854 -595.47854 0.00060205206 0.011066574 -0.013992048 0.0047316302 -595.47854 0 1714600 -595.47854 -595.47854 -0.0016328795 -0.0028250225 -0.00070529826 -0.0013683177 -595.47854 0 1714700 -595.47854 -595.47854 -4.3995323e-06 1.768905e-05 2.5478381e-05 -5.6366028e-05 -595.47854 0 1714782 -595.47854 -595.47854 -3.8977058e-08 -4.3270908e-08 -3.2644437e-08 -4.1015828e-08 -595.47854 0 Loop time of 2.64064 on 1 procs for 1173 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.47525349 -595.478543273 -595.478543273 Force two-norm initial, final = 1.73915 1.71415e-10 Force max component initial, final = 1.6876 7.36276e-11 Final line search alpha, max atom move = 1 7.36276e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0074 | 2.0074 | 2.0074 | 0.0 | 76.02 Neigh | 0.27048 | 0.27048 | 0.27048 | 0.0 | 10.24 Comm | 0.094936 | 0.094936 | 0.094936 | 0.0 | 3.60 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.05 Other | | 0.2662 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714782 -595.61255 -595.61255 -432.16019 116.65865 -9.4530165 -1403.6862 -595.61255 0 1714800 -595.61831 -595.61831 -21.570709 -30.336807 -34.781071 0.40575302 -595.61831 0 1714900 -595.61923 -595.61923 15.808748 45.946424 -23.182058 24.661878 -595.61923 0 1715000 -595.61929 -595.61929 -1.5624576 -2.3022821 -3.5937598 1.208669 -595.61929 0 1715100 -595.61929 -595.61929 -0.13026895 -0.075631257 -0.12652675 -0.18864883 -595.61929 0 1715200 -595.6193 -595.6193 0.55565167 0.2962347 1.1648493 0.20587097 -595.6193 0 1715300 -595.6193 -595.6193 -0.0063747476 -0.024766715 0.030879492 -0.025237019 -595.6193 0 1715362 -595.6193 -595.6193 0.0011551531 0.0033614743 0.0051023948 -0.0049984099 -595.6193 0 Loop time of 1.40726 on 1 procs for 580 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.61254999 -595.619295141 -595.619295141 Force two-norm initial, final = 2.4595 2.01557e-05 Force max component initial, final = 2.38847 8.68026e-06 Final line search alpha, max atom move = 1 8.68026e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86373 | 0.86373 | 0.86373 | 0.0 | 61.38 Neigh | 0.37816 | 0.37816 | 0.37816 | 0.0 | 26.87 Comm | 0.062963 | 0.062963 | 0.062963 | 0.0 | 4.47 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1016 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715362 -595.79428 -595.79428 -565.67919 142.63354 -32.095994 -1807.5751 -595.79428 0 1715400 -595.80485 -595.80485 -18.599799 -25.549665 -26.214957 -4.0347748 -595.80485 0 1715500 -595.80577 -595.80577 2.0327648 -0.71062308 4.1156728 2.6932447 -595.80577 0 1715600 -595.80578 -595.80578 1.1518928 1.4371139 -4.8273866 6.8459509 -595.80578 0 1715700 -595.80579 -595.80579 0.19194329 -0.064598548 -0.96149013 1.6019185 -595.80579 0 1715800 -595.80579 -595.80579 0.13359139 0.02059712 0.25068595 0.1294911 -595.80579 0 1715900 -595.80579 -595.80579 0.1951572 -0.11060236 0.40386017 0.29221381 -595.80579 0 1716000 -595.80579 -595.80579 0.038651978 0.031317179 0.087523017 -0.0028842626 -595.80579 0 1716100 -595.80579 -595.80579 0.070211251 0.13836623 -0.024563827 0.096831353 -595.80579 0 1716161 -595.80579 -595.80579 -0.004241964 -0.010102129 0.010172078 -0.012795842 -595.80579 0 Loop time of 1.82738 on 1 procs for 799 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.794280117 -595.805785765 -595.805785765 Force two-norm initial, final = 3.16714 3.41173e-05 Force max component initial, final = 3.07501 2.17679e-05 Final line search alpha, max atom move = 1 2.17679e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 75.85 Neigh | 0.22704 | 0.22704 | 0.22704 | 0.0 | 12.42 Comm | 0.051379 | 0.051379 | 0.051379 | 0.0 | 2.81 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.1618 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716161 -596.02278 -596.02278 -693.84644 155.48813 -31.663402 -2205.364 -596.02278 0 1716200 -596.03901 -596.03901 56.999881 39.050574 92.378081 39.57099 -596.03901 0 1716300 -596.04022 -596.04022 2.804711 1.2729089 4.2331151 2.908109 -596.04022 0 1716400 -596.04023 -596.04023 0.74051395 1.0232281 0.47721409 0.72109961 -596.04023 0 1716500 -596.04024 -596.04024 0.181186 0.24505825 -0.43278768 0.73128745 -596.04024 0 1716600 -596.04024 -596.04024 0.16540859 0.14994889 0.11397437 0.23230253 -596.04024 0 1716700 -596.04024 -596.04024 0.0075986515 -0.032633358 -0.034366298 0.08979561 -596.04024 0 1716800 -596.04024 -596.04024 -0.039559913 -0.048581783 -0.10244211 0.032344157 -596.04024 0 1716900 -596.04024 -596.04024 -0.1074958 -0.027497127 -0.14404584 -0.15094445 -596.04024 0 1717000 -596.04024 -596.04024 6.096664e-05 3.8517504e-05 0.00012803443 1.6347985e-05 -596.04024 0 1717100 -596.04024 -596.04024 2.2537039e-06 2.236865e-06 2.6988748e-06 1.8253718e-06 -596.04024 0 1717187 -596.04024 -596.04024 4.5156284e-08 3.6071286e-07 -2.7528837e-07 5.004436e-08 -596.04024 0 Loop time of 2.38661 on 1 procs for 1026 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.022778354 -596.040237072 -596.040237072 Force two-norm initial, final = 3.86201 7.77622e-10 Force max component initial, final = 3.75057 6.13198e-10 Final line search alpha, max atom move = 1 6.13198e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8419 | 1.8419 | 1.8419 | 0.0 | 77.18 Neigh | 0.20195 | 0.20195 | 0.20195 | 0.0 | 8.46 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 5.01 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.06 Other | | 0.2216 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717187 -596.29988 -596.29988 -829.35375 148.48108 -32.359104 -2604.1832 -596.29988 0 1717200 -596.32001 -596.32001 -363.71678 -802.82034 -155.38302 -132.94699 -596.32001 0 1717300 -596.32453 -596.32453 -22.722331 -19.089556 -14.523389 -34.554048 -596.32453 0 1717400 -596.3246 -596.3246 -4.1523991 0.40002409 -16.403862 3.5466406 -596.3246 0 1717500 -596.32461 -596.32461 0.80592272 -0.6963345 4.6262837 -1.5121811 -596.32461 0 1717600 -596.32461 -596.32461 -0.1130089 -0.05084335 0.16024599 -0.44842935 -596.32461 0 1717700 -596.32461 -596.32461 -0.092790666 -0.21345716 -0.10600311 0.041088277 -596.32461 0 1717800 -596.32461 -596.32461 -0.0065651428 0.011321209 -0.02886759 -0.002149047 -596.32461 0 1717900 -596.32461 -596.32461 0.0081816208 0.088525798 0.012108507 -0.076089442 -596.32461 0 1718000 -596.32461 -596.32461 -0.0020985203 -0.008278098 -0.0054337531 0.0074162903 -596.32461 0 1718100 -596.32461 -596.32461 -9.9692771e-05 -6.30396e-05 0.00012208395 -0.00035812267 -596.32461 0 1718183 -596.32461 -596.32461 1.5917846e-06 -2.1937069e-06 2.2078078e-06 4.7612531e-06 -596.32461 0 Loop time of 2.61836 on 1 procs for 996 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.299880128 -596.324609087 -596.324609087 Force two-norm initial, final = 4.55591 2.0078e-08 Force max component initial, final = 4.42719 8.0943e-09 Final line search alpha, max atom move = 1 8.0943e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9944 | 1.9944 | 1.9944 | 0.0 | 76.17 Neigh | 0.30368 | 0.30368 | 0.30368 | 0.0 | 11.60 Comm | 0.062762 | 0.062762 | 0.062762 | 0.0 | 2.40 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.05 Other | | 0.2559 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718183 -596.62703 -596.62703 -961.37459 128.68503 -41.365435 -2971.4434 -596.62703 0 1718200 -596.65515 -596.65515 106.03254 283.45562 -31.452068 66.094056 -596.65515 0 1718300 -596.65986 -596.65986 -79.202133 -112.8986 -30.808561 -93.899235 -596.65986 0 1718400 -596.65996 -596.65996 2.0979418 4.1925958 3.0580089 -0.95677916 -596.65996 0 1718500 -596.65997 -596.65997 -0.067419209 0.56995974 -1.0956998 0.32348242 -596.65997 0 1718600 -596.65997 -596.65997 1.3350141 2.1093773 -0.44512679 2.3407918 -596.65997 0 1718700 -596.65997 -596.65997 0.122 -0.64000266 0.6615504 0.34445225 -596.65997 0 1718800 -596.65997 -596.65997 0.011911824 0.0023033293 0.036031673 -0.002599531 -596.65997 0 1718900 -596.65997 -596.65997 0.00060443425 0.0004652044 0.00069044062 0.00065765772 -596.65997 0 1719000 -596.65997 -596.65997 -4.3505835e-07 -6.7491897e-06 4.9375074e-06 5.0650718e-07 -596.65997 0 1719078 -596.65997 -596.65997 -2.4872389e-07 -1.700727e-07 -9.2525898e-08 -4.8357309e-07 -596.65997 0 Loop time of 2.17637 on 1 procs for 895 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.627029413 -596.659969462 -596.659969462 Force two-norm initial, final = 5.19563 9.82754e-10 Force max component initial, final = 5.04933 8.21737e-10 Final line search alpha, max atom move = 1 8.21737e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6077 | 1.6077 | 1.6077 | 0.0 | 73.87 Neigh | 0.26901 | 0.26901 | 0.26901 | 0.0 | 12.36 Comm | 0.083334 | 0.083334 | 0.083334 | 0.0 | 3.83 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.016565 | 0.016565 | 0.016565 | 0.0 | 0.76 Other | | 0.1995 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 Neighbor list builds = 214 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719078 -597.00402 -597.00402 -1078.9737 91.775677 -14.422117 -3314.2747 -597.00402 0 1719100 -597.04046 -597.04046 152.1335 297.21729 72.0946 87.088627 -597.04046 0 1719200 -597.0454 -597.0454 9.955691 32.01142 11.324554 -13.468901 -597.0454 0 1719300 -597.04551 -597.04551 0.98476122 0.92757115 0.53655542 1.4901571 -597.04551 0 1719400 -597.04552 -597.04552 -0.12144811 -0.017663407 -0.21581382 -0.1308671 -597.04552 0 1719500 -597.04552 -597.04552 -1.4902526 -1.5328206 -0.73448325 -2.203454 -597.04552 0 1719600 -597.04552 -597.04552 -0.25359126 -0.47895559 0.09890538 -0.38072358 -597.04552 0 1719700 -597.04552 -597.04552 0.22836776 0.76416246 0.088246755 -0.16730594 -597.04552 0 1719800 -597.04552 -597.04552 -0.0914441 -0.058179518 -0.060015256 -0.15613753 -597.04552 0 1719900 -597.04552 -597.04552 -0.017452766 -0.0066396087 -0.01942927 -0.026289417 -597.04552 0 1720000 -597.04552 -597.04552 -0.00024540467 0.001447322 -0.0021982398 1.4703788e-05 -597.04552 0 1720100 -597.04552 -597.04552 -3.9122309e-05 6.0511268e-05 1.0541654e-05 -0.00018841985 -597.04552 0 1720186 -597.04552 -597.04552 5.4555801e-07 -1.2695216e-09 -1.4426695e-08 1.6523702e-06 -597.04552 0 Loop time of 3.21542 on 1 procs for 1108 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.004017669 -597.045519203 -597.045519203 Force two-norm initial, final = 5.7906 4.539e-09 Force max component initial, final = 5.62908 2.80652e-09 Final line search alpha, max atom move = 1 2.80652e-09 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5823 | 2.5823 | 2.5823 | 0.0 | 80.31 Neigh | 0.18747 | 0.18747 | 0.18747 | 0.0 | 5.83 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 4.02 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.04 Other | | 0.3147 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 169 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720186 -597.42581 -597.42581 -1170.4894 28.370171 2.271009 -3542.1093 -597.42581 0 1720200 -597.46694 -597.46694 400.56735 960.02263 -433.42033 675.09976 -597.46694 0 1720300 -597.47466 -597.47466 -42.269594 -23.662072 -80.399495 -22.747217 -597.47466 0 1720400 -597.47483 -597.47483 -5.1674174 -6.1217256 -6.0465264 -3.3340001 -597.47483 0 1720500 -597.47485 -597.47485 -2.9503942 -1.4098177 -9.2558566 1.8144917 -597.47485 0 1720600 -597.47485 -597.47485 -1.1757912 -0.81585198 -2.0137159 -0.69780579 -597.47485 0 1720700 -597.47485 -597.47485 -0.72457259 -0.40082722 -0.8053858 -0.96750476 -597.47485 0 1720800 -597.47485 -597.47485 -0.25462333 -0.17953479 -0.13829448 -0.44604071 -597.47485 0 1720900 -597.47485 -597.47485 0.078807912 0.026025035 -0.060585517 0.27098422 -597.47485 0 1721000 -597.47485 -597.47485 0.046271019 0.067812061 0.026738896 0.0442621 -597.47485 0 1721100 -597.47485 -597.47485 -0.00061935034 0.00064056565 -0.0041040998 0.0016054831 -597.47485 0 1721200 -597.47485 -597.47485 -3.0070605e-05 4.7705578e-05 -5.8069441e-05 -7.9847953e-05 -597.47485 0 1721300 -597.47485 -597.47485 1.3790999e-07 1.4359848e-07 1.3362074e-07 1.3651077e-07 -597.47485 0 1721378 -597.47485 -597.47485 6.7990598e-08 1.3864011e-07 2.4808582e-08 4.0523099e-08 -597.47485 0 Loop time of 2.71709 on 1 procs for 1192 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.425808962 -597.474849039 -597.474849039 Force two-norm initial, final = 6.18977 2.49863e-10 Force max component initial, final = 6.01272 2.35178e-10 Final line search alpha, max atom move = 1 2.35178e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9835 | 1.9835 | 1.9835 | 0.0 | 73.00 Neigh | 0.3935 | 0.3935 | 0.3935 | 0.0 | 14.48 Comm | 0.08022 | 0.08022 | 0.08022 | 0.0 | 2.95 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.05 Other | | 0.2581 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 272 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721378 -597.8792 -597.8792 -1222.4538 -81.274295 57.554631 -3643.6417 -597.8792 0 1721400 -597.92562 -597.92562 -67.406636 -122.67946 -53.309366 -26.231078 -597.92562 0 1721500 -597.93218 -597.93218 -24.398798 -42.464151 -0.197202 -30.53504 -597.93218 0 1721600 -597.93233 -597.93233 1.7803963 -2.4802612 10.629646 -2.8081961 -597.93233 0 1721700 -597.93234 -597.93234 -1.4507253 7.2119714 -8.161175 -3.4029724 -597.93234 0 1721800 -597.93234 -597.93234 -0.34830598 -0.64399569 -0.48999163 0.089069383 -597.93234 0 1721900 -597.93234 -597.93234 0.4114087 -0.46217676 1.0009825 0.69542041 -597.93234 0 1722000 -597.93234 -597.93234 0.0037388747 0.0035825291 0.0076191257 1.4969274e-05 -597.93234 0 1722049 -597.93234 -597.93234 0.0055072178 0.027013021 -0.0049390553 -0.0055523127 -597.93234 0 Loop time of 2.12506 on 1 procs for 671 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.879196536 -597.932342865 -597.932342865 Force two-norm initial, final = 6.37241 4.79371e-05 Force max component initial, final = 6.18146 4.57954e-05 Final line search alpha, max atom move = 1 4.57954e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 66.65 Neigh | 0.40852 | 0.40852 | 0.40852 | 0.0 | 19.22 Comm | 0.09301 | 0.09301 | 0.09301 | 0.0 | 4.38 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.04 Other | | 0.2061 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 249 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722049 -598.33778 -598.33778 -1216.3871 -225.12051 122.94406 -3546.9847 -598.33778 0 1722100 -598.3866 -598.3866 20.170754 -37.769585 64.746001 33.535847 -598.3866 0 1722200 -598.38894 -598.38894 -20.8798 -17.357011 -46.808052 1.5256644 -598.38894 0 1722300 -598.38899 -598.38899 -5.5729059 -5.1386128 -4.590555 -6.9895499 -598.38899 0 1722400 -598.38899 -598.38899 0.31042723 0.13632791 0.66725135 0.12770245 -598.38899 0 1722500 -598.389 -598.389 3.3584464 -0.88511271 5.9718544 4.9885974 -598.389 0 1722600 -598.389 -598.389 -1.7133057 -1.7089653 -2.044516 -1.3864358 -598.389 0 1722700 -598.389 -598.389 -0.14931462 -0.14027997 -0.14346453 -0.16419937 -598.389 0 1722800 -598.389 -598.389 -0.00080924664 0.00034531682 -0.0020296136 -0.00074344315 -598.389 0 1722900 -598.389 -598.389 -0.00013206338 -0.00031548059 -0.00024631434 0.0001656048 -598.389 0 1723000 -598.389 -598.389 -1.3557091e-06 -2.7603416e-06 -2.4646984e-07 -1.0603158e-06 -598.389 0 1723071 -598.389 -598.389 1.739212e-08 9.1139066e-09 3.0787905e-08 1.227455e-08 -598.389 0 Loop time of 3.12372 on 1 procs for 1022 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.33778128 -598.388996767 -598.388996767 Force two-norm initial, final = 6.21866 1.42424e-10 Force max component initial, final = 6.01395 5.21731e-11 Final line search alpha, max atom move = 1 5.21731e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.344 | 2.344 | 2.344 | 0.0 | 75.04 Neigh | 0.35639 | 0.35639 | 0.35639 | 0.0 | 11.41 Comm | 0.17522 | 0.17522 | 0.17522 | 0.0 | 5.61 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.04 Other | | 0.2465 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 240 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723071 -598.75936 -598.75936 -1107.6846 -390.24109 233.66398 -3166.4767 -598.75936 0 1723100 -598.79655 -598.79655 -63.855181 -132.58131 -142.26834 83.284108 -598.79655 0 1723200 -598.79978 -598.79978 -31.067044 38.688237 -60.083317 -71.806053 -598.79978 0 1723300 -598.79986 -598.79986 0.2879372 -0.92188913 0.57369794 1.2120028 -598.79986 0 1723400 -598.79987 -598.79987 0.1136226 -0.39947841 0.79169121 -0.051344988 -598.79987 0 1723500 -598.79987 -598.79987 -0.41043535 -0.70290364 -0.32618604 -0.20221637 -598.79987 0 1723600 -598.79987 -598.79987 0.021538934 0.16285193 -0.091790704 -0.0064444198 -598.79987 0 1723700 -598.79987 -598.79987 0.055625635 0.17530885 -0.041469353 0.033037407 -598.79987 0 1723800 -598.79987 -598.79987 -0.0027639992 -0.017407039 0.00055659933 0.0085584422 -598.79987 0 1723900 -598.79987 -598.79987 -0.00047245536 -0.00029922066 -0.00075789494 -0.0003602505 -598.79987 0 1724000 -598.79987 -598.79987 -6.8776874e-07 -8.0075438e-07 -7.3787685e-07 -5.2467498e-07 -598.79987 0 1724100 -598.79987 -598.79987 -5.0762674e-09 -4.2949457e-09 -5.5269921e-09 -5.4068643e-09 -598.79987 0 1724171 -598.79987 -598.79987 -5.7168534e-10 -2.2814067e-09 -4.4326612e-10 1.0096168e-09 -598.79987 0 Loop time of 2.92247 on 1 procs for 1100 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.75935823 -598.799868557 -598.799868557 Force two-norm initial, final = 5.59127 6.55458e-12 Force max component initial, final = 5.36578 3.86387e-12 Final line search alpha, max atom move = 1 3.86387e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3035 | 2.3035 | 2.3035 | 0.0 | 78.82 Neigh | 0.30214 | 0.30214 | 0.30214 | 0.0 | 10.34 Comm | 0.08727 | 0.08727 | 0.08727 | 0.0 | 2.99 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.05 Other | | 0.228 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724171 -599.08581 -599.08581 -843.16399 -548.82329 376.76848 -2357.4372 -599.08581 0 1724200 -599.10604 -599.10604 306.07282 263.53744 418.89435 235.78667 -599.10604 0 1724300 -599.10828 -599.10828 -9.632403 -27.105883 1.2248671 -3.0161935 -599.10828 0 1724400 -599.10835 -599.10835 -3.0662055 -5.6295416 -4.5508193 0.98174433 -599.10835 0 1724500 -599.10835 -599.10835 -0.23544336 -0.0090448001 -1.7749171 1.0776318 -599.10835 0 1724600 -599.10835 -599.10835 -0.40050562 -0.62555772 0.94220214 -1.5181613 -599.10835 0 1724700 -599.10835 -599.10835 -0.015822894 -0.038300477 0.025407287 -0.034575492 -599.10835 0 1724800 -599.10835 -599.10835 0.044297992 0.01141121 0.11249699 0.0089857774 -599.10835 0 1724900 -599.10835 -599.10835 0.0010724516 -0.0019041219 0.0056822687 -0.0005607919 -599.10835 0 1724957 -599.10835 -599.10835 -0.0002616201 -0.00026388834 -0.00036749 -0.00015348196 -599.10835 0 Loop time of 2.38956 on 1 procs for 786 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.0858051 -599.108352855 -599.108352855 Force two-norm initial, final = 4.27804 8.14753e-07 Force max component initial, final = 3.99291 6.2216e-07 Final line search alpha, max atom move = 1 6.2216e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7967 | 1.7967 | 1.7967 | 0.0 | 75.19 Neigh | 0.26032 | 0.26032 | 0.26032 | 0.0 | 10.89 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 5.26 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.04 Other | | 0.2056 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724957 -599.262 -599.262 -469.27002 -711.66784 551.1311 -1247.2733 -599.262 0 1725000 -599.26782 -599.26782 5.1666219 -24.052215 8.2460712 31.306009 -599.26782 0 1725100 -599.26814 -599.26814 46.251602 52.674622 53.618899 32.461286 -599.26814 0 1725200 -599.26818 -599.26818 0.069771604 0.69519887 -0.49134666 0.0054626023 -599.26818 0 1725300 -599.26818 -599.26818 -0.21356355 0.017867054 -0.25973133 -0.39882637 -599.26818 0 1725396 -599.26818 -599.26818 0.073028711 0.08053493 0.096577337 0.041973865 -599.26818 0 Loop time of 1.14752 on 1 procs for 439 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.262001171 -599.26818439 -599.26818439 Force two-norm initial, final = 2.66223 0.000225974 Force max component initial, final = 2.11185 0.000163465 Final line search alpha, max atom move = 1 0.000163465 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81653 | 0.81653 | 0.81653 | 0.0 | 71.16 Neigh | 0.14026 | 0.14026 | 0.14026 | 0.0 | 12.22 Comm | 0.047179 | 0.047179 | 0.047179 | 0.0 | 4.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.1429 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725396 -599.2684 -599.2684 -40.485381 -780.66621 705.51956 -46.309492 -599.2684 0 1725400 -599.26866 -599.26866 1.4095148 2.149783 0.91935987 1.1594015 -599.26866 0 1725500 -599.26866 -599.26866 0.033303342 0.042458753 -0.0072037223 0.064654996 -599.26866 0 1725600 -599.26866 -599.26866 0.004745908 -0.027101026 0.0093560921 0.031982658 -599.26866 0 1725700 -599.26866 -599.26866 0.001493875 0.031605676 -0.040876485 0.013752433 -599.26866 0 1725708 -599.26866 -599.26866 -0.0054723057 0.035114601 -0.046249683 -0.0052818355 -599.26866 0 Loop time of 0.679986 on 1 procs for 312 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.268399518 -599.268656687 -599.268656687 Force two-norm initial, final = 1.78303 0.000103405 Force max component initial, final = 1.32157 7.8278e-05 Final line search alpha, max atom move = 1 7.8278e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59038 | 0.59038 | 0.59038 | 0.0 | 86.82 Neigh | 0.0096052 | 0.0096052 | 0.0096052 | 0.0 | 1.41 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 2.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.06267 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725708 -599.13475 -599.13475 389.81365 -745.24463 805.8282 1108.8574 -599.13475 0 1725800 -599.1393 -599.1393 -22.825932 -113.15912 -35.703813 80.385134 -599.1393 0 1725900 -599.1394 -599.1394 0.30216883 0.20669164 0.25761555 0.4421993 -599.1394 0 1726000 -599.1394 -599.1394 -0.26486436 -2.164215 1.0284907 0.34113122 -599.1394 0 1726100 -599.1394 -599.1394 -0.23642877 0.14937572 -0.02485151 -0.83381053 -599.1394 0 1726200 -599.1394 -599.1394 0.0038065046 0.00324823 0.0071666183 0.0010046653 -599.1394 0 1726229 -599.1394 -599.1394 -0.0047471707 -0.0058512083 -0.0045696929 -0.0038206109 -599.1394 0 Loop time of 1.22257 on 1 procs for 521 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.134747532 -599.139399669 -599.139399669 Force two-norm initial, final = 2.6869 1.6517e-05 Force max component initial, final = 1.87712 9.90887e-06 Final line search alpha, max atom move = 1 9.90887e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93191 | 0.93191 | 0.93191 | 0.0 | 76.23 Neigh | 0.13668 | 0.13668 | 0.13668 | 0.0 | 11.18 Comm | 0.034655 | 0.034655 | 0.034655 | 0.0 | 2.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.1186 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726229 -599.3245 -599.3245 -559.81386 -111.8959 -49.400242 -1518.1454 -599.3245 0 1726300 -599.33322 -599.33322 13.918549 103.20458 -141.6974 80.248465 -599.33322 0 1726400 -599.33342 -599.33342 6.6006189 12.687321 6.8103553 0.30418031 -599.33342 0 1726500 -599.33345 -599.33345 -0.31473261 -1.7492856 1.6258275 -0.8207397 -599.33345 0 1726600 -599.33345 -599.33345 0.25988627 0.99487401 -0.060903708 -0.15431149 -599.33345 0 1726700 -599.33345 -599.33345 -0.5887782 -1.0995642 -0.19897893 -0.46779147 -599.33345 0 1726800 -599.33345 -599.33345 -0.23040996 -0.048491079 -0.40269229 -0.24004651 -599.33345 0 1726803 -599.33345 -599.33345 0.04823785 0.044975624 0.070081791 0.029656136 -599.33345 0 Loop time of 1.71728 on 1 procs for 574 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.324499572 -599.333445879 -599.333445879 Force two-norm initial, final = 2.66385 0.000180219 Force max component initial, final = 2.57035 0.000118623 Final line search alpha, max atom move = 1 0.000118623 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 68.25 Neigh | 0.35476 | 0.35476 | 0.35476 | 0.0 | 20.66 Comm | 0.058997 | 0.058997 | 0.058997 | 0.0 | 3.44 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.04 Other | | 0.1307 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726803 -599.14326 -599.14326 544.0798 -759.96332 874.47776 1517.725 -599.14326 0 1726900 -599.15173 -599.15173 -99.495476 -58.212965 -230.63822 -9.6352438 -599.15173 0 1727000 -599.15184 -599.15184 -0.16851185 0.92415002 -1.5893134 0.15962783 -599.15184 0 1727100 -599.15184 -599.15184 -0.21544713 -0.16699078 1.0423972 -1.5217478 -599.15184 0 1727200 -599.15184 -599.15184 0.0011807412 -0.038717111 0.0011154254 0.04114391 -599.15184 0 1727300 -599.15184 -599.15184 -0.062347811 -0.065853033 -0.070904617 -0.050285784 -599.15184 0 1727400 -599.15184 -599.15184 -0.011512334 -0.014622795 -0.01152814 -0.0083860685 -599.15184 0 1727500 -599.15184 -599.15184 -0.0070495803 -0.011986777 -0.015575899 0.0064139353 -599.15184 0 1727600 -599.15184 -599.15184 -0.00017984536 0.00041407488 0.0023646558 -0.0033182668 -599.15184 0 1727700 -599.15184 -599.15184 -2.3014704e-06 -9.8736365e-06 1.7735919e-05 -1.4766694e-05 -599.15184 0 1727712 -599.15184 -599.15184 -5.7151107e-06 -7.3944716e-05 -1.8368406e-06 5.8636225e-05 -599.15184 0 Loop time of 2.00365 on 1 procs for 909 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.143263573 -599.151842192 -599.151842192 Force two-norm initial, final = 3.30445 1.80127e-07 Force max component initial, final = 2.56908 1.2522e-07 Final line search alpha, max atom move = 1 1.2522e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6241 | 1.6241 | 1.6241 | 0.0 | 81.06 Neigh | 0.1575 | 0.1575 | 0.1575 | 0.0 | 7.86 Comm | 0.085093 | 0.085093 | 0.085093 | 0.0 | 4.25 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.05 Other | | 0.1357 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727712 -598.91672 -598.91672 707.56942 -644.23458 828.19342 1938.7494 -598.91672 0 1727800 -598.92935 -598.92935 -8.8886339 3.8115919 -29.702538 -0.7749552 -598.92935 0 1727900 -598.92957 -598.92957 0.78764342 -3.7615558 1.1435086 4.9809775 -598.92957 0 1728000 -598.92957 -598.92957 0.76026003 -1.5233538 0.48893035 3.3152036 -598.92957 0 1728100 -598.92958 -598.92958 0.65669903 0.40220125 5.4267455 -3.8588497 -598.92958 0 1728200 -598.92958 -598.92958 0.82453757 1.2472847 1.3310476 -0.10471958 -598.92958 0 1728300 -598.92958 -598.92958 -0.14814472 0.19241876 -0.39254069 -0.24431224 -598.92958 0 1728400 -598.92958 -598.92958 -0.072216358 0.15292368 -0.3002344 -0.069338351 -598.92958 0 1728500 -598.92958 -598.92958 0.00035305759 -0.0025337275 -0.00060912723 0.0042020275 -598.92958 0 1728600 -598.92958 -598.92958 1.6702402e-05 -0.00096460365 -0.0001333931 0.001148104 -598.92958 0 1728648 -598.92958 -598.92958 -3.7752853e-05 -5.8902966e-05 -1.8229707e-05 -3.6125886e-05 -598.92958 0 Loop time of 1.79976 on 1 procs for 936 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.916723749 -598.929575464 -598.929575464 Force two-norm initial, final = 3.82817 1.23047e-07 Force max component initial, final = 3.2824 9.97686e-08 Final line search alpha, max atom move = 1 9.97686e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 79.83 Neigh | 0.15377 | 0.15377 | 0.15377 | 0.0 | 8.54 Comm | 0.057027 | 0.057027 | 0.057027 | 0.0 | 3.17 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.07 Other | | 0.1508 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728648 -598.69351 -598.69351 712.30423 -535.47447 718.10022 1954.2869 -598.69351 0 1728700 -598.70596 -598.70596 -107.51669 -160.89178 -107.49676 -54.161533 -598.70596 0 1728800 -598.70641 -598.70641 1.4016066 4.3032455 2.2711337 -2.3695594 -598.70641 0 1728900 -598.70642 -598.70642 -1.2598727 -4.7272178 -0.10199094 1.0495907 -598.70642 0 1729000 -598.70642 -598.70642 -0.18479207 -0.070104432 -0.18765132 -0.29662046 -598.70642 0 1729100 -598.70642 -598.70642 -0.87362982 -0.75632747 -1.013513 -0.85104901 -598.70642 0 1729200 -598.70642 -598.70642 -0.12244259 -0.14805152 -0.15124224 -0.068034005 -598.70642 0 1729300 -598.70642 -598.70642 0.048899722 -0.15026763 0.037137525 0.25982927 -598.70642 0 1729400 -598.70642 -598.70642 0.053760412 -0.034319056 0.18044954 0.015150747 -598.70642 0 1729500 -598.70642 -598.70642 0.022404831 0.023134819 0.023064002 0.021015672 -598.70642 0 1729593 -598.70642 -598.70642 -0.018003611 -0.029488175 -0.011693134 -0.012829524 -598.70642 0 Loop time of 1.99744 on 1 procs for 945 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69350894 -598.706424443 -598.706424443 Force two-norm initial, final = 3.74011 8.8996e-05 Force max component initial, final = 3.30954 4.9957e-05 Final line search alpha, max atom move = 1 4.9957e-05 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 74.11 Neigh | 0.26046 | 0.26046 | 0.26046 | 0.0 | 13.04 Comm | 0.080179 | 0.080179 | 0.080179 | 0.0 | 4.01 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.06 Other | | 0.175 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729593 -598.49745 -598.49745 623.99367 -431.94886 581.02004 1722.9098 -598.49745 0 1729600 -598.5043 -598.5043 185.80991 54.435025 327.47563 175.51907 -598.5043 0 1729700 -598.5076 -598.5076 -12.798517 4.5423332 -12.807432 -30.130451 -598.5076 0 1729800 -598.50768 -598.50768 -0.4644282 -0.65383796 -0.23009948 -0.50934716 -598.50768 0 1729900 -598.50768 -598.50768 0.3530008 0.67272316 3.008025 -2.6217457 -598.50768 0 1730000 -598.50768 -598.50768 0.0064590695 0.011261345 0.0084976026 -0.00038173934 -598.50768 0 1730051 -598.50768 -598.50768 0.0046343099 0.0062651755 0.0060995164 0.0015382378 -598.50768 0 Loop time of 0.90792 on 1 procs for 458 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.497450325 -598.507680008 -598.507680008 Force two-norm initial, final = 3.25561 2.54375e-05 Force max component initial, final = 2.91846 1.06162e-05 Final line search alpha, max atom move = 1 1.06162e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6437 | 0.6437 | 0.6437 | 0.0 | 70.90 Neigh | 0.145 | 0.145 | 0.145 | 0.0 | 15.97 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 3.65 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.08547 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730051 -598.34171 -598.34171 511.73539 -301.33066 446.26317 1390.2736 -598.34171 0 1730100 -598.34803 -598.34803 22.631004 -68.082803 17.009511 118.9663 -598.34803 0 1730200 -598.34831 -598.34831 6.6829837 9.9522148 11.03812 -0.94138336 -598.34831 0 1730300 -598.34832 -598.34832 -0.40332227 -0.28007302 0.16578442 -1.0956782 -598.34832 0 1730400 -598.34832 -598.34832 -0.037220667 -0.78663535 0.74407115 -0.069097798 -598.34832 0 1730500 -598.34832 -598.34832 0.45270125 0.30654489 0.45907851 0.59248037 -598.34832 0 1730600 -598.34832 -598.34832 0.076234289 0.13985248 0.20113545 -0.11228506 -598.34832 0 1730700 -598.34832 -598.34832 0.048050355 -0.035130185 0.0081712508 0.17111 -598.34832 0 1730800 -598.34832 -598.34832 0.082119604 0.081552614 0.085774999 0.0790312 -598.34832 0 1730900 -598.34832 -598.34832 0.0051618832 -0.015854252 0.013685689 0.017654212 -598.34832 0 1731000 -598.34832 -598.34832 0.006475429 0.0096349502 0.0019313422 0.0078599946 -598.34832 0 1731100 -598.34832 -598.34832 0.00019298472 0.0023922479 -0.0011682408 -0.00064505285 -598.34832 0 1731200 -598.34832 -598.34832 3.0831852e-07 7.2637101e-07 -9.9604031e-08 2.9818857e-07 -598.34832 0 1731284 -598.34832 -598.34832 1.8112417e-08 1.8538043e-08 2.4831282e-08 1.0967927e-08 -598.34832 0 Loop time of 3.10125 on 1 procs for 1233 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.341712677 -598.348321755 -598.348321755 Force two-norm initial, final = 2.59799 5.76719e-11 Force max component initial, final = 2.35557 4.2079e-11 Final line search alpha, max atom move = 1 4.2079e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5529 | 2.5529 | 2.5529 | 0.0 | 82.32 Neigh | 0.11226 | 0.11226 | 0.11226 | 0.0 | 3.62 Comm | 0.093372 | 0.093372 | 0.093372 | 0.0 | 3.01 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.05 Other | | 0.3409 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731284 -598.23279 -598.23279 348.3596 -221.58083 294.86516 971.79446 -598.23279 0 1731300 -598.23554 -598.23554 243.2168 54.23679 283.27721 392.13639 -598.23554 0 1731400 -598.23605 -598.23605 -47.310974 -29.444921 -51.244648 -61.243352 -598.23605 0 1731500 -598.23606 -598.23606 -0.62569787 -0.77266949 -0.81725072 -0.28717342 -598.23606 0 1731600 -598.23606 -598.23606 0.045580362 -0.016670152 -0.0096382697 0.16304951 -598.23606 0 1731700 -598.23606 -598.23606 -0.010936007 -0.15583754 0.20290412 -0.079874608 -598.23606 0 1731768 -598.23606 -598.23606 -0.038904308 -0.019775584 -0.062503342 -0.034433997 -598.23606 0 Loop time of 1.08605 on 1 procs for 484 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.232791603 -598.236063055 -598.236063055 Force two-norm initial, final = 1.81178 0.000127897 Force max component initial, final = 1.64685 0.000105934 Final line search alpha, max atom move = 1 0.000105934 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83386 | 0.83386 | 0.83386 | 0.0 | 76.78 Neigh | 0.13293 | 0.13293 | 0.13293 | 0.0 | 12.24 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 3.15 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.08422 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731768 -598.17391 -598.17391 188.05372 -119.8625 155.18551 528.83814 -598.17391 0 1731800 -598.17482 -598.17482 -143.21239 -117.16471 -216.53886 -95.93359 -598.17482 0 1731900 -598.17488 -598.17488 -1.0454398 -8.2298515 -0.48807 5.581602 -598.17488 0 1732000 -598.17489 -598.17489 -0.34167501 -0.41447476 -0.38110048 -0.22944979 -598.17489 0 1732100 -598.17489 -598.17489 0.4315766 0.54178266 0.50364107 0.24930607 -598.17489 0 1732200 -598.17489 -598.17489 -0.025182993 0.064729069 0.21954695 -0.35982499 -598.17489 0 1732300 -598.17489 -598.17489 -0.093418665 -0.23821404 -0.18084763 0.13880568 -598.17489 0 1732400 -598.17489 -598.17489 0.087748115 0.089756516 0.062139333 0.1113485 -598.17489 0 1732500 -598.17489 -598.17489 0.034554865 -0.013269921 0.085340816 0.031593699 -598.17489 0 1732600 -598.17489 -598.17489 0.00030361007 0.00078501669 0.0014536727 -0.0013278592 -598.17489 0 1732700 -598.17489 -598.17489 3.5334358e-05 2.1430071e-05 -0.00014373729 0.00022831029 -598.17489 0 1732750 -598.17489 -598.17489 2.1390638e-05 1.1547199e-05 -1.191958e-05 6.4544296e-05 -598.17489 0 Loop time of 1.95276 on 1 procs for 982 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.17391142 -598.174893617 -598.174893617 Force two-norm initial, final = 0.983301 1.17699e-07 Force max component initial, final = 0.896318 1.09394e-07 Final line search alpha, max atom move = 1 1.09394e-07 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5635 | 1.5635 | 1.5635 | 0.0 | 80.06 Neigh | 0.13061 | 0.13061 | 0.13061 | 0.0 | 6.69 Comm | 0.08849 | 0.08849 | 0.08849 | 0.0 | 4.53 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.1687 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732750 -598.16617 -598.16617 42.722651 -11.534324 45.609122 94.093156 -598.16617 0 1732800 -598.1662 -598.1662 3.4814926 15.116733 0.77151762 -5.443773 -598.1662 0 1732900 -598.1662 -598.1662 -0.036087615 -0.1795844 -0.0057709994 0.077092551 -598.1662 0 1733000 -598.1662 -598.1662 -0.042034573 -0.15443805 0.0045879623 0.02374637 -598.1662 0 1733097 -598.1662 -598.1662 0.00032582693 0.00019790924 0.0011520448 -0.00037247329 -598.1662 0 Loop time of 0.736827 on 1 procs for 347 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.166170591 -598.166197052 -598.166197052 Force two-norm initial, final = 0.18191 2.96753e-06 Force max component initial, final = 0.159489 1.95275e-06 Final line search alpha, max atom move = 1 1.95275e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57996 | 0.57996 | 0.57996 | 0.0 | 78.71 Neigh | 0.060797 | 0.060797 | 0.060797 | 0.0 | 8.25 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.06 Other | | 0.07355 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733097 -598.20974 -598.20974 -145.40928 56.993335 -113.37411 -379.84705 -598.20974 0 1733100 -598.20979 -598.20979 61.976398 -143.73816 99.116053 230.5513 -598.20979 0 1733200 -598.21023 -598.21023 0.89931582 4.8026468 -0.32622276 -1.7784766 -598.21023 0 1733300 -598.21023 -598.21023 0.16706574 -0.4034718 0.55387426 0.35079476 -598.21023 0 1733400 -598.21023 -598.21023 0.73820791 1.2036795 1.2268009 -0.21585667 -598.21023 0 1733500 -598.21023 -598.21023 -0.051468055 -0.049083615 -0.15492307 0.049602517 -598.21023 0 1733539 -598.21023 -598.21023 0.083614653 0.082206556 0.11415955 0.054477858 -598.21023 0 Loop time of 0.945554 on 1 procs for 442 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.209743868 -598.210232978 -598.210232978 Force two-norm initial, final = 0.69685 0.000327613 Force max component initial, final = 0.643855 0.000193494 Final line search alpha, max atom move = 1 0.000193494 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68521 | 0.68521 | 0.68521 | 0.0 | 72.47 Neigh | 0.14573 | 0.14573 | 0.14573 | 0.0 | 15.41 Comm | 0.033699 | 0.033699 | 0.033699 | 0.0 | 3.56 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.0802 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733539 -598.3039 -598.3039 -277.37712 185.0507 -232.8271 -784.35498 -598.3039 0 1733600 -598.3061 -598.3061 38.750635 48.582784 53.083475 14.585646 -598.3061 0 1733700 -598.30614 -598.30614 0.50526542 -5.5553107 7.2407445 -0.16963755 -598.30614 0 1733800 -598.30614 -598.30614 0.35019227 0.88168553 0.18868188 -0.019790616 -598.30614 0 1733900 -598.30614 -598.30614 0.0095978728 -1.0211785 0.15223166 0.89774043 -598.30614 0 1734000 -598.30614 -598.30614 0.015534836 -0.0093729234 -0.09301543 0.14899286 -598.30614 0 1734100 -598.30614 -598.30614 -0.004372354 -0.042652384 -0.018465109 0.048000431 -598.30614 0 1734200 -598.30614 -598.30614 -0.0026863773 -0.008116817 -0.0045252782 0.0045829632 -598.30614 0 1734278 -598.30614 -598.30614 -0.00036017783 -0.003675131 0.0036622979 -0.0010677004 -598.30614 0 Loop time of 1.50269 on 1 procs for 739 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.303898342 -598.306143005 -598.306143005 Force two-norm initial, final = 1.46156 9.15854e-06 Force max component initial, final = 1.32943 6.22821e-06 Final line search alpha, max atom move = 1 6.22821e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 73.28 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 10.71 Comm | 0.065805 | 0.065805 | 0.065805 | 0.0 | 4.38 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.07 Other | | 0.1735 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734278 -598.44588 -598.44588 -415.83462 274.42202 -357.99047 -1163.9354 -598.44588 0 1734300 -598.45028 -598.45028 19.533721 -47.895167 53.417062 53.079269 -598.45028 0 1734400 -598.45091 -598.45091 -5.2866781 -5.9118251 -5.8574857 -4.0907235 -598.45091 0 1734500 -598.45094 -598.45094 0.14940373 3.0588878 1.2380494 -3.848726 -598.45094 0 1734600 -598.45094 -598.45094 -1.4708719 -1.108796 -2.7763046 -0.52751508 -598.45094 0 1734700 -598.45094 -598.45094 -0.21447235 -0.0073632842 -0.34343808 -0.29261568 -598.45094 0 1734800 -598.45094 -598.45094 0.069204349 0.0043896596 0.1261537 0.077069687 -598.45094 0 1734900 -598.45094 -598.45094 0.0037700158 -0.039565549 0.028021522 0.022854074 -598.45094 0 1734914 -598.45094 -598.45094 0.001516349 0.018384929 -0.0060459747 -0.0077899073 -598.45094 0 Loop time of 1.42961 on 1 procs for 636 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.445877212 -598.450943702 -598.450943702 Force two-norm initial, final = 2.17516 4.59005e-05 Force max component initial, final = 1.97257 3.11508e-05 Final line search alpha, max atom move = 1 3.11508e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 74.78 Neigh | 0.20053 | 0.20053 | 0.20053 | 0.0 | 14.03 Comm | 0.048333 | 0.048333 | 0.048333 | 0.0 | 3.38 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1106 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734914 -598.62989 -598.62989 -545.81755 346.48901 -485.40245 -1498.5392 -598.62989 0 1735000 -598.63829 -598.63829 9.4080688 43.10008 112.19599 -127.07186 -598.63829 0 1735100 -598.63837 -598.63837 -2.7185151 2.3857305 -8.6193658 -1.9219101 -598.63837 0 1735200 -598.63837 -598.63837 -2.5466973 -3.5922387 -0.34958552 -3.6982677 -598.63837 0 1735300 -598.63837 -598.63837 0.91966871 1.7171289 2.2085936 -1.1667163 -598.63837 0 1735398 -598.63837 -598.63837 0.0021720535 -0.0012737772 0.085931919 -0.078141982 -598.63837 0 Loop time of 1.00733 on 1 procs for 484 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.629889583 -598.638370961 -598.638370961 Force two-norm initial, final = 2.80885 0.000219408 Force max component initial, final = 2.53921 0.000145581 Final line search alpha, max atom move = 1 0.000145581 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66144 | 0.66144 | 0.66144 | 0.0 | 65.66 Neigh | 0.22154 | 0.22154 | 0.22154 | 0.0 | 21.99 Comm | 0.040376 | 0.040376 | 0.040376 | 0.0 | 4.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.0832 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735398 -598.84523 -598.84523 -604.93858 454.38794 -592.36803 -1676.8357 -598.84523 0 1735400 -598.84591 -598.84591 -228.77536 -352.10084 -274.98258 -59.242646 -598.84591 0 1735500 -598.85642 -598.85642 10.606395 -4.6013927 17.841214 18.579362 -598.85642 0 1735600 -598.85657 -598.85657 -2.9522355 -5.0841502 -17.370925 13.598369 -598.85657 0 1735700 -598.85657 -598.85657 -4.3812228 -2.6539631 -4.7992687 -5.6904366 -598.85657 0 1735800 -598.85657 -598.85657 0.48672827 0.44943022 0.30342084 0.70733374 -598.85657 0 1735900 -598.85657 -598.85657 0.33566187 -0.40786576 1.4335955 -0.018744113 -598.85657 0 1736000 -598.85657 -598.85657 0.080019472 0.14698301 0.23297026 -0.13989486 -598.85657 0 1736100 -598.85657 -598.85657 0.087480273 0.11854513 0.062967439 0.080928248 -598.85657 0 1736200 -598.85657 -598.85657 0.011289688 0.015117692 -0.0078898859 0.026641257 -598.85657 0 1736300 -598.85657 -598.85657 0.00056741709 0.0018969407 0.00012423217 -0.00031892164 -598.85657 0 1736357 -598.85657 -598.85657 -8.8192037e-05 -0.00013084262 -2.5623975e-05 -0.00010810952 -598.85657 0 Loop time of 2.36555 on 1 procs for 959 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.845230736 -598.856574937 -598.856574937 Force two-norm initial, final = 3.19809 3.49661e-07 Force max component initial, final = 2.84067 2.21574e-07 Final line search alpha, max atom move = 1 2.21574e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8048 | 1.8048 | 1.8048 | 0.0 | 76.29 Neigh | 0.24798 | 0.24798 | 0.24798 | 0.0 | 10.48 Comm | 0.097976 | 0.097976 | 0.097976 | 0.0 | 4.14 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.2134 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736357 -599.0722 -599.0722 -638.82412 550.68099 -707.07348 -1760.0799 -599.0722 0 1736400 -599.08385 -599.08385 -11.65689 20.842984 -42.890251 -12.923403 -599.08385 0 1736500 -599.08446 -599.08446 17.307823 -4.5999384 12.22655 44.296857 -599.08446 0 1736600 -599.08451 -599.08451 -2.0150899 -3.4991304 -3.8186468 1.2725076 -599.08451 0 1736700 -599.08451 -599.08451 -0.81864314 -0.692434 -1.1562661 -0.6072293 -599.08451 0 1736800 -599.08451 -599.08451 0.10745666 -0.1660182 0.20533671 0.28305147 -599.08451 0 1736900 -599.08451 -599.08451 0.0005653693 0.014385414 -0.028830369 0.016141063 -599.08451 0 1737000 -599.08451 -599.08451 0.0062413867 0.0085045304 0.0031227318 0.0070968979 -599.08451 0 1737099 -599.08451 -599.08451 -1.9303572e-06 -9.6948549e-05 8.009713e-05 1.1060347e-05 -599.08451 0 Loop time of 1.68765 on 1 procs for 742 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.072197228 -599.084510418 -599.084510418 Force two-norm initial, final = 3.43451 2.28928e-07 Force max component initial, final = 2.98094 1.64127e-07 Final line search alpha, max atom move = 1 1.64127e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 70.24 Neigh | 0.239 | 0.239 | 0.239 | 0.0 | 14.16 Comm | 0.092706 | 0.092706 | 0.092706 | 0.0 | 5.49 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1694 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737099 -599.2776 -599.2776 -562.81463 663.89926 -788.83161 -1563.5115 -599.2776 0 1737100 -599.2782 -599.2782 319.61961 641.69433 155.00458 162.1599 -599.2782 0 1737200 -599.2873 -599.2873 -14.403407 -84.815551 12.385254 29.220074 -599.2873 0 1737300 -599.28747 -599.28747 0.92317583 0.57364325 1.0942341 1.1016502 -599.28747 0 1737400 -599.28748 -599.28748 0.17503657 0.12704726 0.19159579 0.20646667 -599.28748 0 1737500 -599.28748 -599.28748 0.18077515 0.20709777 0.10536109 0.22986658 -599.28748 0 1737600 -599.28748 -599.28748 -0.020770966 0.088847687 -0.024182594 -0.12697799 -599.28748 0 1737700 -599.28748 -599.28748 -0.058022018 -0.091995236 -0.038965866 -0.043104951 -599.28748 0 1737800 -599.28748 -599.28748 -0.0015934744 0.0044052253 -0.018218058 0.0090324094 -599.28748 0 1737832 -599.28748 -599.28748 -0.0041372276 -0.0033879816 -0.0033043829 -0.0057193182 -599.28748 0 Loop time of 1.518 on 1 procs for 733 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.277600349 -599.287477524 -599.287477524 Force two-norm initial, final = 3.24679 1.64254e-05 Force max component initial, final = 2.64734 9.68457e-06 Final line search alpha, max atom move = 1 9.68457e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 74.21 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 13.18 Comm | 0.052494 | 0.052494 | 0.052494 | 0.0 | 3.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.1378 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737832 -599.41254 -599.41254 -361.74961 757.07637 -829.55499 -1012.7702 -599.41254 0 1737900 -599.41676 -599.41676 -0.63612308 47.044432 -47.187369 -1.7654317 -599.41676 0 1738000 -599.41687 -599.41687 -2.5378311 -1.7301947 -2.9976997 -2.8855988 -599.41687 0 1738100 -599.41687 -599.41687 -0.3946372 -1.4883626 0.78028931 -0.47583836 -599.41687 0 1738200 -599.41688 -599.41688 -0.36630842 -0.2512427 -0.11924619 -0.72843638 -599.41688 0 1738300 -599.41688 -599.41688 -0.23696091 -0.16470098 -0.19942375 -0.34675801 -599.41688 0 1738400 -599.41688 -599.41688 -0.056536781 -0.034035471 -0.14742827 0.011853396 -599.41688 0 1738500 -599.41688 -599.41688 -0.028694286 -0.018634638 -0.046196349 -0.021251872 -599.41688 0 1738600 -599.41688 -599.41688 1.0469605e-05 -0.001575405 -0.00034732283 0.0019541366 -599.41688 0 1738700 -599.41688 -599.41688 7.4276729e-05 4.758258e-05 0.00011859365 5.6653956e-05 -599.41688 0 1738800 -599.41688 -599.41688 -3.2586332e-07 -2.3084845e-06 1.8292736e-06 -4.9837898e-07 -599.41688 0 1738900 -599.41688 -599.41688 1.158767e-08 1.8231639e-08 1.4111599e-08 2.4197734e-09 -599.41688 0 Loop time of 2.21411 on 1 procs for 1068 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.412543853 -599.416875161 -599.416875161 Force two-norm initial, final = 2.60014 6.64061e-11 Force max component initial, final = 1.71445 3.08515e-11 Final line search alpha, max atom move = 1 3.08515e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7733 | 1.7733 | 1.7733 | 0.0 | 80.09 Neigh | 0.16142 | 0.16142 | 0.16142 | 0.0 | 7.29 Comm | 0.069212 | 0.069212 | 0.069212 | 0.0 | 3.13 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.06 Other | | 0.2085 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738900 -599.41976 -599.41976 0.61519642 841.2394 -798.33383 -41.059982 -599.41976 0 1739000 -599.42008 -599.42008 -0.99322665 -1.9657414 0.87998938 -1.8939279 -599.42008 0 1739100 -599.42008 -599.42008 0.052935562 -0.12481757 0.18052754 0.10309672 -599.42008 0 1739200 -599.42008 -599.42008 0.0034208154 0.0041733658 0.0023601297 0.0037289507 -599.42008 0 1739300 -599.42008 -599.42008 2.9014678e-06 2.9935693e-06 2.7868625e-06 2.9239717e-06 -599.42008 0 1739322 -599.42008 -599.42008 6.1465104e-09 3.9541671e-08 -1.5627826e-08 -5.4743139e-09 -599.42008 0 Loop time of 0.93249 on 1 procs for 422 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.41975943 -599.420078972 -599.420078972 Force two-norm initial, final = 1.96432 6.97169e-10 Force max component initial, final = 1.42389 1.62188e-10 Final line search alpha, max atom move = 1 1.62188e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71663 | 0.71663 | 0.71663 | 0.0 | 76.85 Neigh | 0.074376 | 0.074376 | 0.074376 | 0.0 | 7.98 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.50 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Other | | 0.1176 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739322 -599.25686 -599.25686 476.54574 845.8946 -697.67252 1281.4151 -599.25686 0 1739400 -599.26295 -599.26295 -18.765556 -18.867425 -12.158331 -25.270913 -599.26295 0 1739500 -599.26305 -599.26305 24.372755 22.47913 39.637205 11.001929 -599.26305 0 1739600 -599.26306 -599.26306 -0.19517274 -0.72699543 0.64716677 -0.50568955 -599.26306 0 1739700 -599.26306 -599.26306 -0.11123289 -0.1857933 -0.03970956 -0.10819582 -599.26306 0 1739800 -599.26306 -599.26306 0.0086890611 -0.012853175 0.015124855 0.023795503 -599.26306 0 1739900 -599.26306 -599.26306 0.00095612185 0.00047627978 0.00073301203 0.0016590738 -599.26306 0 1740000 -599.26306 -599.26306 1.4860072e-06 4.7049439e-06 1.5688169e-06 -1.8157391e-06 -599.26306 0 1740100 -599.26306 -599.26306 9.1169569e-07 8.586681e-07 1.0884925e-06 7.8792643e-07 -599.26306 0 1740178 -599.26306 -599.26306 -9.9200992e-09 1.2000434e-08 -9.6614051e-09 -3.2099327e-08 -599.26306 0 Loop time of 2.321 on 1 procs for 856 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.256859391 -599.26306056 -599.26306056 Force two-norm initial, final = 2.91244 6.05865e-11 Force max component initial, final = 2.16893 5.43288e-11 Final line search alpha, max atom move = 1 5.43288e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 73.83 Neigh | 0.38191 | 0.38191 | 0.38191 | 0.0 | 16.45 Comm | 0.070041 | 0.070041 | 0.070041 | 0.0 | 3.02 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.05 Other | | 0.1542 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 170 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740178 -598.92761 -598.92761 973.0276 763.98982 -536.64903 2691.742 -598.92761 0 1740200 -598.94966 -598.94966 23.572888 169.84238 -58.532626 -40.591092 -598.94966 0 1740300 -598.95244 -598.95244 1.519467 6.801043 -0.19652398 -2.0461179 -598.95244 0 1740400 -598.95252 -598.95252 -2.0602386 -6.9738279 4.2217506 -3.4286385 -598.95252 0 1740500 -598.95252 -598.95252 -0.87603401 -1.5608271 -1.3043344 0.23705949 -598.95252 0 1740600 -598.95252 -598.95252 0.21806732 -0.14581326 -0.17720567 0.97722087 -598.95252 0 1740700 -598.95252 -598.95252 -0.019193039 -0.093741792 0.011050717 0.025111958 -598.95252 0 1740800 -598.95252 -598.95252 -0.0001338188 -2.6336643e-05 -0.00016248567 -0.00021263409 -598.95252 0 1740900 -598.95252 -598.95252 1.6686738e-06 1.6709236e-06 1.707373e-06 1.6277249e-06 -598.95252 0 1741000 -598.95252 -598.95252 5.6312284e-08 2.178627e-08 8.4089527e-08 6.3061055e-08 -598.95252 0 1741043 -598.95252 -598.95252 1.4758324e-09 6.2394356e-09 1.2411514e-09 -3.0530898e-09 -598.95252 0 Loop time of 2.03268 on 1 procs for 865 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.927605495 -598.952522026 -598.952522026 Force two-norm initial, final = 4.97201 3.31147e-11 Force max component initial, final = 4.55683 1.05659e-11 Final line search alpha, max atom move = 1 1.05659e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6079 | 1.6079 | 1.6079 | 0.0 | 79.10 Neigh | 0.14969 | 0.14969 | 0.14969 | 0.0 | 7.36 Comm | 0.066501 | 0.066501 | 0.066501 | 0.0 | 3.27 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.05 Other | | 0.2072 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741043 -598.48495 -598.48495 1362.3641 602.20123 -360.24263 3845.1337 -598.48495 0 1741100 -598.53072 -598.53072 -91.127218 111.39744 -187.15187 -197.62722 -598.53072 0 1741200 -598.53248 -598.53248 -1.8012606 -1.0576264 0.21268824 -4.5588437 -598.53248 0 1741300 -598.5325 -598.5325 -0.91494911 -3.531461 1.4250644 -0.63845071 -598.5325 0 1741400 -598.5325 -598.5325 -0.11664161 -0.11082708 -0.44671948 0.20762171 -598.5325 0 1741500 -598.5325 -598.5325 0.067521744 0.18912571 0.029589998 -0.016150471 -598.5325 0 1741600 -598.5325 -598.5325 0.047475282 -0.00051597128 0.017045316 0.1258965 -598.5325 0 1741680 -598.5325 -598.5325 0.0065809256 -0.026888349 0.038431195 0.0081999315 -598.5325 0 Loop time of 1.64012 on 1 procs for 637 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.484950513 -598.532504218 -598.532504218 Force two-norm initial, final = 6.83563 8.10211e-05 Force max component initial, final = 6.51161 6.5117e-05 Final line search alpha, max atom move = 1 6.5117e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 75.76 Neigh | 0.14939 | 0.14939 | 0.14939 | 0.0 | 9.11 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 7.21 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.05 Other | | 0.129 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 149 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741680 -597.99766 -597.99766 1575.5904 399.81962 -212.89153 4539.8431 -597.99766 0 1741700 -598.05243 -598.05243 597.4266 909.08103 971.8832 -88.684419 -598.05243 0 1741800 -598.06028 -598.06028 -47.334679 19.893578 128.60528 -290.50289 -598.06028 0 1741900 -598.06053 -598.06053 0.31756083 1.9505335 -1.3989306 0.40107957 -598.06053 0 1742000 -598.06055 -598.06055 -1.0689584 -0.71026076 -0.12029789 -2.3763167 -598.06055 0 1742100 -598.06055 -598.06055 0.28749609 0.87647081 -0.2350634 0.22108087 -598.06055 0 1742200 -598.06055 -598.06055 0.0079091951 0.020548821 -0.039141304 0.042320069 -598.06055 0 1742300 -598.06055 -598.06055 0.00030879412 0.00093972321 -0.00057266092 0.00055932005 -598.06055 0 1742352 -598.06055 -598.06055 0.00058692504 0.0004150187 0.00042649988 0.00091925655 -598.06055 0 Loop time of 1.88616 on 1 procs for 672 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.997661988 -598.060550176 -598.060550176 Force two-norm initial, final = 7.97994 1.86108e-06 Force max component initial, final = 7.69178 1.55733e-06 Final line search alpha, max atom move = 1 1.55733e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 71.09 Neigh | 0.26348 | 0.26348 | 0.26348 | 0.0 | 13.97 Comm | 0.075581 | 0.075581 | 0.075581 | 0.0 | 4.01 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.06 Other | | 0.205 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 200 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742352 -597.51734 -597.51734 1602.6058 174.86216 -108.26101 4741.2164 -597.51734 0 1742400 -597.58201 -597.58201 -26.553638 -36.676504 -15.069242 -27.915168 -597.58201 0 1742500 -597.58401 -597.58401 -0.48213494 9.1871171 -7.5947058 -3.038816 -597.58401 0 1742600 -597.58408 -597.58408 6.4860269 12.87076 3.8872739 2.7000473 -597.58408 0 1742700 -597.58409 -597.58409 -1.3440365 -1.2693402 -2.3486763 -0.41409284 -597.58409 0 1742800 -597.58409 -597.58409 -0.48590626 -0.54904542 -0.61366119 -0.29501217 -597.58409 0 1742900 -597.58409 -597.58409 -0.23178102 -0.21591768 -0.45475053 -0.024674845 -597.58409 0 1743000 -597.58409 -597.58409 -0.28880916 -0.21495802 0.21724349 -0.86871296 -597.58409 0 1743100 -597.58409 -597.58409 -0.2114977 -0.28586047 -0.25113888 -0.097493752 -597.58409 0 1743200 -597.58409 -597.58409 -0.092096423 -0.12088435 -0.08528771 -0.070117207 -597.58409 0 1743300 -597.58409 -597.58409 -0.056289003 -0.087362483 -0.082817288 0.0013127627 -597.58409 0 1743400 -597.58409 -597.58409 -0.21046019 -0.12801449 -0.18251646 -0.32084962 -597.58409 0 1743500 -597.58409 -597.58409 0.0022787101 -0.0081302466 0.07651885 -0.061552473 -597.58409 0 1743600 -597.58409 -597.58409 0.037495662 0.05484713 -0.041887698 0.099527553 -597.58409 0 1743700 -597.58409 -597.58409 0.003536448 -0.012075481 -0.016681133 0.039365958 -597.58409 0 1743800 -597.58409 -597.58409 -0.060837743 -0.083263441 -0.038861677 -0.06038811 -597.58409 0 1743900 -597.58409 -597.58409 0.00018692717 0.0002140284 0.000175459 0.00017129412 -597.58409 0 1744000 -597.58409 -597.58409 2.8588399e-06 5.5269267e-05 -5.7655246e-05 1.0962499e-05 -597.58409 0 1744100 -597.58409 -597.58409 -9.862965e-07 -1.4040646e-06 -3.9398533e-07 -1.1608396e-06 -597.58409 0 1744128 -597.58409 -597.58409 -5.6271475e-08 -1.4445993e-07 -1.7983473e-07 1.5548024e-07 -597.58409 0 Loop time of 4.55209 on 1 procs for 1776 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.517340833 -597.58408667 -597.58408667 Force two-norm initial, final = 8.30015 4.86972e-10 Force max component initial, final = 8.03753 3.05036e-10 Final line search alpha, max atom move = 1 3.05036e-10 Iterations, force evaluations = 1776 3552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6201 | 3.6201 | 3.6201 | 0.0 | 79.53 Neigh | 0.29709 | 0.29709 | 0.29709 | 0.0 | 6.53 Comm | 0.17007 | 0.17007 | 0.17007 | 0.0 | 3.74 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Modify | 0.0024686 | 0.0024686 | 0.0024686 | 0.0 | 0.05 Other | | 0.4618 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744128 -597.07287 -597.07287 1530.328 14.869685 -37.478142 4613.5924 -597.07287 0 1744200 -597.13341 -597.13341 -108.02834 175.07241 -231.48747 -267.66996 -597.13341 0 1744300 -597.13481 -597.13481 1.3581916 5.6701267 2.0398391 -3.6353911 -597.13481 0 1744400 -597.13483 -597.13483 -4.9389289 -10.920335 1.1558892 -5.0523406 -597.13483 0 1744500 -597.13483 -597.13483 0.27472816 0.021434716 0.30234266 0.5004071 -597.13483 0 1744600 -597.13483 -597.13483 0.13808938 -0.16955014 -0.85774972 1.441568 -597.13483 0 1744700 -597.13483 -597.13483 0.11503793 0.19145681 0.38546555 -0.23180858 -597.13483 0 1744800 -597.13483 -597.13483 -0.43196854 -0.059876748 -0.79756291 -0.43846594 -597.13483 0 1744900 -597.13483 -597.13483 0.00088712397 -0.065841641 0.025646021 0.042856992 -597.13483 0 1745000 -597.13483 -597.13483 -0.0014022368 -0.0071166142 -0.013942897 0.016852801 -597.13483 0 1745038 -597.13483 -597.13483 0.0069671781 0.016039977 0.0011147076 0.0037468492 -597.13483 0 Loop time of 2.5205 on 1 procs for 910 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.072872389 -597.134832572 -597.134832572 Force two-norm initial, final = 8.06591 3.13768e-05 Force max component initial, final = 7.82591 2.72277e-05 Final line search alpha, max atom move = 1 2.72277e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8604 | 1.8604 | 1.8604 | 0.0 | 73.81 Neigh | 0.30408 | 0.30408 | 0.30408 | 0.0 | 12.06 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 4.42 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.05 Other | | 0.2432 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 203 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745038 -596.67656 -596.67656 1390.0695 -80.951807 -10.319001 4261.4792 -596.67656 0 1745100 -596.72761 -596.72761 26.996564 -205.1841 434.36932 -148.19553 -596.72761 0 1745200 -596.72897 -596.72897 -2.9992294 9.5822017 13.120737 -31.700627 -596.72897 0 1745300 -596.72899 -596.72899 5.9512078 15.8023 -5.8519972 7.90332 -596.72899 0 1745400 -596.72899 -596.72899 -0.06774522 -0.079153824 0.62506023 -0.74914207 -596.72899 0 1745500 -596.729 -596.729 -0.024107544 -0.15365201 -0.013801429 0.095130812 -596.729 0 1745600 -596.729 -596.729 -0.0038090027 -0.0096123998 0.031433637 -0.033248245 -596.729 0 1745694 -596.729 -596.729 -0.00015237506 0.00073003015 -0.0013567714 0.00016961612 -596.729 0 Loop time of 1.90223 on 1 procs for 656 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.67655858 -596.7289951 -596.7289951 Force two-norm initial, final = 7.4491 3.21714e-06 Force max component initial, final = 7.23298 2.30401e-06 Final line search alpha, max atom move = 1 2.30401e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 70.86 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 17.91 Comm | 0.071435 | 0.071435 | 0.071435 | 0.0 | 3.76 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.05 Other | | 0.141 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745694 -596.33216 -596.33216 1242.6819 -123.4894 17.513564 3834.0215 -596.33216 0 1745700 -596.35974 -596.35974 -421.13755 -425.90984 -357.85468 -479.64814 -596.35974 0 1745800 -596.374 -596.374 1.1742947 -4.8367899 -0.38330006 8.7429741 -596.374 0 1745900 -596.37412 -596.37412 -1.1349855 -0.88521148 -0.18555786 -2.3341872 -596.37412 0 1746000 -596.37413 -596.37413 0.17475664 0.064017238 -0.21637448 0.67662717 -596.37413 0 1746100 -596.37413 -596.37413 0.2607374 0.79536458 0.02168261 -0.034834987 -596.37413 0 1746200 -596.37413 -596.37413 -0.054017761 -0.068854379 -0.030975384 -0.062223521 -596.37413 0 1746255 -596.37413 -596.37413 -6.134804e-05 5.3323736e-05 -0.00012045714 -0.00011691071 -596.37413 0 Loop time of 1.6501 on 1 procs for 561 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.332161423 -596.374125496 -596.374125496 Force two-norm initial, final = 6.69905 7.09802e-07 Force max component initial, final = 6.51116 2.04665e-07 Final line search alpha, max atom move = 1 2.04665e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 66.24 Neigh | 0.33684 | 0.33684 | 0.33684 | 0.0 | 20.41 Comm | 0.048948 | 0.048948 | 0.048948 | 0.0 | 2.97 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.1703 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746255 -596.04039 -596.04039 1042.2422 -174.92837 23.652017 3278.0029 -596.04039 0 1746300 -596.07032 -596.07032 23.027497 126.04796 -182.46516 125.49969 -596.07032 0 1746400 -596.0716 -596.0716 -0.42388491 -17.519814 -16.167628 32.415788 -596.0716 0 1746500 -596.07163 -596.07163 -0.35617362 -1.5989888 -1.0629519 1.5934199 -596.07163 0 1746600 -596.07163 -596.07163 -0.029271462 -0.21790974 -1.0858319 1.2159272 -596.07163 0 1746700 -596.07163 -596.07163 -0.8534786 -1.9220727 -0.18655091 -0.45181222 -596.07163 0 1746800 -596.07163 -596.07163 0.81082814 0.65965901 1.3570507 0.41577477 -596.07163 0 1746900 -596.07163 -596.07163 -0.16240979 -0.017009487 -0.28574204 -0.18447783 -596.07163 0 1747000 -596.07163 -596.07163 0.024217947 -0.016663083 0.037388676 0.05192825 -596.07163 0 1747100 -596.07163 -596.07163 0.021855596 0.029829791 0.026897401 0.0088395963 -596.07163 0 1747200 -596.07163 -596.07163 0.0042733172 0.0031675213 0.0014960052 0.0081564253 -596.07163 0 1747300 -596.07163 -596.07163 0.0031083891 -0.00031296654 0.00313994 0.0064981938 -596.07163 0 1747400 -596.07163 -596.07163 2.8153016e-05 2.2456033e-05 -2.5320427e-05 8.7323441e-05 -596.07163 0 1747500 -596.07163 -596.07163 1.5284927e-05 1.8730742e-05 1.8213143e-05 8.9108949e-06 -596.07163 0 1747600 -596.07163 -596.07163 -3.2217749e-07 8.9499168e-08 -6.639982e-07 -3.9203343e-07 -596.07163 0 1747635 -596.07163 -596.07163 -5.7408638e-08 -3.6113928e-08 -8.3555934e-08 -5.2556053e-08 -596.07163 0 Loop time of 3.14947 on 1 procs for 1380 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.040389984 -596.071628644 -596.071628644 Force two-norm initial, final = 5.73421 1.81572e-10 Force max component initial, final = 5.56986 1.42034e-10 Final line search alpha, max atom move = 1 1.42034e-10 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 78.58 Neigh | 0.31049 | 0.31049 | 0.31049 | 0.0 | 9.86 Comm | 0.090813 | 0.090813 | 0.090813 | 0.0 | 2.88 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.01 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.06 Other | | 0.2709 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 179 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747635 -595.79794 -595.79794 853.60435 -194.11647 13.705256 2741.2243 -595.79794 0 1747700 -595.81951 -595.81951 6.3395159 29.112557 -15.488104 5.3940946 -595.81951 0 1747800 -595.82004 -595.82004 -3.7578344 -12.660212 -3.25136 4.638069 -595.82004 0 1747900 -595.82005 -595.82005 -0.38000671 -0.44199171 -0.41386246 -0.28416597 -595.82005 0 1748000 -595.82005 -595.82005 -0.37224987 -0.46065731 -0.29577994 -0.36031236 -595.82005 0 1748100 -595.82005 -595.82005 0.24561338 0.51111964 -0.20151934 0.42723983 -595.82005 0 1748116 -595.82005 -595.82005 -0.035761367 -0.13818577 0.084132916 -0.05323125 -595.82005 0 Loop time of 1.49925 on 1 procs for 481 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.797944666 -595.820049439 -595.820049439 Force two-norm initial, final = 4.79986 0.000371196 Force max component initial, final = 4.65994 0.000235012 Final line search alpha, max atom move = 1 0.000235012 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 71.45 Neigh | 0.28584 | 0.28584 | 0.28584 | 0.0 | 19.07 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 2.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.04 Other | | 0.1019 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748116 -595.60263 -595.60263 697.49585 -162.51867 28.097147 2226.9091 -595.60263 0 1748200 -595.6171 -595.6171 -66.965289 -54.333987 7.3816322 -153.94351 -595.6171 0 1748300 -595.61733 -595.61733 -6.1643098 -9.0753748 -14.573958 5.1564033 -595.61733 0 1748400 -595.61734 -595.61734 -0.25940785 -1.2647119 0.61199436 -0.12550596 -595.61734 0 1748500 -595.61734 -595.61734 1.2056212 2.0313935 -0.68581089 2.2712811 -595.61734 0 1748600 -595.61734 -595.61734 0.40768806 0.35248187 0.56342401 0.30715832 -595.61734 0 1748700 -595.61734 -595.61734 0.11093414 -0.05747425 0.35514766 0.035129002 -595.61734 0 1748800 -595.61734 -595.61734 0.064165463 -0.37866589 0.40946012 0.16170216 -595.61734 0 1748900 -595.61734 -595.61734 -0.11886438 -0.10282718 -0.13024575 -0.1235202 -595.61734 0 1748991 -595.61734 -595.61734 5.2892659e-05 0.00058824899 0.0023591096 -0.0027886806 -595.61734 0 Loop time of 1.95878 on 1 procs for 875 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.602629906 -595.617342958 -595.617342958 Force two-norm initial, final = 3.89923 6.32833e-06 Force max component initial, final = 3.78712 4.7425e-06 Final line search alpha, max atom move = 1 4.7425e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 73.67 Neigh | 0.2927 | 0.2927 | 0.2927 | 0.0 | 14.94 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 3.38 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.06 Other | | 0.1555 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 200 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748991 -595.45214 -595.45214 518.4426 -162.99218 16.975553 1701.3444 -595.45214 0 1749000 -595.45864 -595.45864 550.97971 1171.577 -339.02936 820.39148 -595.45864 0 1749100 -595.46087 -595.46087 -27.663508 -53.039374 -61.27277 31.32162 -595.46087 0 1749200 -595.46096 -595.46096 -0.63420175 -0.66262658 1.8442797 -3.0842583 -595.46096 0 1749300 -595.46096 -595.46096 -1.182258 -0.39213702 0.28319719 -3.4378342 -595.46096 0 1749400 -595.46096 -595.46096 0.81981463 1.1584658 1.7395171 -0.43853899 -595.46096 0 1749500 -595.46096 -595.46096 0.023787281 -0.025826399 0.015007224 0.082181017 -595.46096 0 1749600 -595.46096 -595.46096 0.055976071 0.069141149 0.27832425 -0.17953719 -595.46096 0 1749700 -595.46096 -595.46096 0.00014695163 -0.020787367 0.014612652 0.0066155696 -595.46096 0 1749766 -595.46096 -595.46096 8.3728754e-05 -0.0029830438 0.00053190822 0.0027023218 -595.46096 0 Loop time of 2.26343 on 1 procs for 775 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.452141068 -595.46095838 -595.46095838 Force two-norm initial, final = 2.98534 8.49115e-06 Force max component initial, final = 2.89429 5.07612e-06 Final line search alpha, max atom move = 1 5.07612e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 78.70 Neigh | 0.18566 | 0.18566 | 0.18566 | 0.0 | 8.20 Comm | 0.081159 | 0.081159 | 0.081159 | 0.0 | 3.59 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.05 Other | | 0.214 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749766 -595.34436 -595.34436 376.1632 -108.4368 12.276701 1224.6497 -595.34436 0 1749800 -595.34863 -595.34863 12.07999 9.4949694 -1.6871426 28.432143 -595.34863 0 1749900 -595.34897 -595.34897 -4.7234013 -4.9104035 -9.1282313 -0.13156919 -595.34897 0 1750000 -595.34897 -595.34897 -4.3965769 -6.0443225 -6.1543048 -0.99110331 -595.34897 0 1750100 -595.34897 -595.34897 0.066740282 0.22777026 -0.23810744 0.21055803 -595.34897 0 1750200 -595.34897 -595.34897 0.0016460799 0.00022492914 0.0020572374 0.0026560732 -595.34897 0 1750300 -595.34897 -595.34897 1.6909558e-07 1.0857756e-07 3.8654448e-08 3.6005473e-07 -595.34897 0 1750397 -595.34897 -595.34897 1.4245207e-07 9.9009311e-08 2.1629933e-07 1.1204756e-07 -595.34897 0 Loop time of 1.99458 on 1 procs for 631 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.3443555 -595.348972683 -595.348972683 Force two-norm initial, final = 2.14679 4.65868e-10 Force max component initial, final = 2.08388 3.68121e-10 Final line search alpha, max atom move = 1 3.68121e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 76.50 Neigh | 0.23417 | 0.23417 | 0.23417 | 0.0 | 11.74 Comm | 0.059093 | 0.059093 | 0.059093 | 0.0 | 2.96 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.04 Other | | 0.1745 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51800 ave 51800 max 51800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51800 Ave neighs/atom = 446.552 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750397 -595.27781 -595.27781 229.78624 -68.992085 2.952125 755.39867 -595.27781 0 1750400 -595.27798 -595.27798 204.27419 88.92359 61.546153 462.35282 -595.27798 0 1750500 -595.27957 -595.27957 -13.87608 -32.93599 7.6079783 -16.30023 -595.27957 0 1750600 -595.27959 -595.27959 -1.2955229 0.62342821 -8.7364094 4.2264124 -595.27959 0 1750700 -595.27959 -595.27959 0.49370303 -0.45110997 0.95051476 0.98170431 -595.27959 0 1750800 -595.27959 -595.27959 -0.023799963 0.0097581233 -0.016704139 -0.064453875 -595.27959 0 1750900 -595.27959 -595.27959 0.010383816 -0.0053524817 0.012050086 0.024453844 -595.27959 0 1751000 -595.27959 -595.27959 4.7349533e-06 -4.9863862e-06 1.276122e-06 1.7915124e-05 -595.27959 0 1751100 -595.27959 -595.27959 -1.3822287e-05 -1.467382e-05 -2.9624804e-05 2.831762e-06 -595.27959 0 1751199 -595.27959 -595.27959 -1.3668536e-08 -1.9533353e-08 -9.5188886e-09 -1.1953368e-08 -595.27959 0 Loop time of 1.61107 on 1 procs for 802 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.27781235 -595.279585597 -595.279585597 Force two-norm initial, final = 1.32425 5.72134e-11 Force max component initial, final = 1.28564 3.32488e-11 Final line search alpha, max atom move = 1 3.32488e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2557 | 1.2557 | 1.2557 | 0.0 | 77.94 Neigh | 0.13569 | 0.13569 | 0.13569 | 0.0 | 8.42 Comm | 0.053957 | 0.053957 | 0.053957 | 0.0 | 3.35 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.07 Other | | 0.1644 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51760 ave 51760 max 51760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51760 Ave neighs/atom = 446.207 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751199 -595.25158 -595.25158 89.289301 -21.960549 -1.2357972 291.06425 -595.25158 0 1751200 -595.2516 -595.2516 -58.388662 -69.881589 -63.952653 -41.331745 -595.2516 0 1751300 -595.25186 -595.25186 2.0119178 0.80257908 3.6225145 1.6106599 -595.25186 0 1751400 -595.25186 -595.25186 -0.030695609 -2.741329 0.19208755 2.4571546 -595.25186 0 1751500 -595.25186 -595.25186 0.0027724689 0.28606896 -0.14630921 -0.13144234 -595.25186 0 1751600 -595.25186 -595.25186 0.021753981 -0.025508391 0.067262377 0.023507957 -595.25186 0 1751700 -595.25186 -595.25186 0.00010330323 -0.00037800863 0.00044308931 0.000244829 -595.25186 0 1751800 -595.25186 -595.25186 7.717998e-06 1.4866019e-06 2.8605088e-05 -6.9376959e-06 -595.25186 0 1751804 -595.25186 -595.25186 -2.6570464e-06 -2.6680511e-06 -6.2114161e-06 9.0832781e-07 -595.25186 0 Loop time of 1.17199 on 1 procs for 605 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.25158332 -595.251862711 -595.251862711 Force two-norm initial, final = 0.510355 1.94146e-08 Force max component initial, final = 0.495432 1.05732e-08 Final line search alpha, max atom move = 1 1.05732e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91022 | 0.91022 | 0.91022 | 0.0 | 77.66 Neigh | 0.10348 | 0.10348 | 0.10348 | 0.0 | 8.83 Comm | 0.05378 | 0.05378 | 0.05378 | 0.0 | 4.59 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.1035 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51783 ave 51783 max 51783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51783 Ave neighs/atom = 446.405 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751804 -595.26535 -595.26535 -32.46981 28.708393 -0.329365 -125.78846 -595.26535 0 1751900 -595.26541 -595.26541 -3.3527542 -4.0920027 0.69264475 -6.6589045 -595.26541 0 1752000 -595.26541 -595.26541 -0.39326728 -0.35732824 -0.95683139 0.13435781 -595.26541 0 1752100 -595.26541 -595.26541 0.058891458 0.4115344 -0.25683898 0.021978953 -595.26541 0 1752200 -595.26541 -595.26541 -0.00070072584 -0.016817224 0.023500021 -0.0087849748 -595.26541 0 1752300 -595.26541 -595.26541 0.0034025044 0.025139591 -0.01147888 -0.0034531978 -595.26541 0 1752400 -595.26541 -595.26541 7.80901e-05 -0.00036570497 0.00037044998 0.0002295253 -595.26541 0 1752500 -595.26541 -595.26541 0.0010628122 0.00048656846 0.0010253835 0.0016764847 -595.26541 0 1752529 -595.26541 -595.26541 0.0010048817 0.0010154195 0.0010376377 0.00096158783 -595.26541 0 Loop time of 1.55405 on 1 procs for 725 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.265352119 -595.265411318 -595.265411318 Force two-norm initial, final = 0.226255 2.97118e-06 Force max component initial, final = 0.214119 1.76626e-06 Final line search alpha, max atom move = 1 1.76626e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2822 | 1.2822 | 1.2822 | 0.0 | 82.51 Neigh | 0.065233 | 0.065233 | 0.065233 | 0.0 | 4.20 Comm | 0.056122 | 0.056122 | 0.056122 | 0.0 | 3.61 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1494 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51767 ave 51767 max 51767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51767 Ave neighs/atom = 446.267 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752529 -595.31911 -595.31911 -176.43568 43.709361 -0.26530647 -572.7511 -595.31911 0 1752600 -595.32015 -595.32015 6.223799 8.392645 5.5051527 4.7735994 -595.32015 0 1752700 -595.32018 -595.32018 -5.7724174 -6.0380811 -6.207969 -5.0712023 -595.32018 0 1752800 -595.32018 -595.32018 0.34562528 1.3420554 -0.12178177 -0.18339785 -595.32018 0 1752900 -595.32018 -595.32018 -0.040631785 -0.051412478 0.081954555 -0.15243743 -595.32018 0 1753000 -595.32018 -595.32018 -0.0012526366 -0.0074729092 -0.003234187 0.0069491865 -595.32018 0 1753100 -595.32018 -595.32018 0.00013745357 -0.00026274024 -2.5716585e-05 0.00070081755 -595.32018 0 1753200 -595.32018 -595.32018 -1.7296773e-06 -3.0530944e-05 -3.0955792e-05 5.6297704e-05 -595.32018 0 1753300 -595.32018 -595.32018 -1.9056564e-07 -4.252059e-07 7.0053214e-08 -2.1654424e-07 -595.32018 0 1753351 -595.32018 -595.32018 4.6522049e-09 6.5853134e-09 4.0946933e-09 3.2766081e-09 -595.32018 0 Loop time of 1.84785 on 1 procs for 822 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.31911065 -595.32018492 -595.32018492 Force two-norm initial, final = 1.00281 4.41982e-11 Force max component initial, final = 0.974929 1.12083e-11 Final line search alpha, max atom move = 1 1.12083e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 73.28 Neigh | 0.25877 | 0.25877 | 0.25877 | 0.0 | 14.00 Comm | 0.058824 | 0.058824 | 0.058824 | 0.0 | 3.18 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.05 Other | | 0.175 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51783 ave 51783 max 51783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51783 Ave neighs/atom = 446.405 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753351 -595.41359 -595.41359 -307.1208 85.724395 -12.775812 -994.31097 -595.41359 0 1753400 -595.41673 -595.41673 -19.331419 -51.964398 -21.869954 15.840094 -595.41673 0 1753500 -595.41689 -595.41689 1.1389675 2.2800427 -1.385176 2.5220357 -595.41689 0 1753600 -595.4169 -595.4169 -0.17196381 -0.00074479644 -0.51378227 -0.0013643497 -595.4169 0 1753700 -595.4169 -595.4169 -0.0055128142 0.053621003 -0.046418003 -0.023741443 -595.4169 0 1753800 -595.4169 -595.4169 -0.0071493233 -0.006603755 -0.0012377735 -0.013606442 -595.4169 0 1753900 -595.4169 -595.4169 -0.049257659 -0.051667861 0.032271701 -0.12837682 -595.4169 0 1754000 -595.4169 -595.4169 -0.026362608 -0.018651413 -0.044698927 -0.015737484 -595.4169 0 1754100 -595.4169 -595.4169 -1.9936812e-06 -3.161748e-05 5.7957557e-05 -3.232112e-05 -595.4169 0 1754200 -595.4169 -595.4169 -1.6766819e-07 2.4584381e-06 -8.2075242e-06 5.2460815e-06 -595.4169 0 1754300 -595.4169 -595.4169 -8.8001975e-09 -4.1108916e-09 -7.3507269e-09 -1.4938974e-08 -595.4169 0 1754309 -595.4169 -595.4169 -1.0833018e-08 -1.4427181e-08 -5.2871712e-09 -1.2784701e-08 -595.4169 0 Loop time of 2.72952 on 1 procs for 958 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.413592125 -595.416896484 -595.416896484 Force two-norm initial, final = 1.74245 4.20484e-11 Force max component initial, final = 1.69234 2.45511e-11 Final line search alpha, max atom move = 1 2.45511e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.112 | 2.112 | 2.112 | 0.0 | 77.38 Neigh | 0.27499 | 0.27499 | 0.27499 | 0.0 | 10.07 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 3.81 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.04 Other | | 0.2371 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 Neighbor list builds = 168 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754309 -595.55033 -595.55033 -437.34265 116.77307 -19.571176 -1409.2298 -595.55033 0 1754400 -595.55704 -595.55704 5.3836424 8.0848423 0.37464617 7.6914389 -595.55704 0 1754500 -595.5571 -595.5571 -11.338532 -19.632747 4.0424657 -18.425315 -595.5571 0 1754600 -595.55711 -595.55711 0.077064058 -0.44631028 0.64439072 0.033111736 -595.55711 0 1754700 -595.55711 -595.55711 -0.77613605 0.9791299 -1.9613199 -1.3462182 -595.55711 0 1754800 -595.55711 -595.55711 0.14303177 0.12580075 0.1305019 0.17279265 -595.55711 0 1754900 -595.55711 -595.55711 0.018095479 0.027191413 0.0045101328 0.022584893 -595.55711 0 1755000 -595.55711 -595.55711 0.048534234 0.032107774 0.062301325 0.051193602 -595.55711 0 1755100 -595.55711 -595.55711 -0.00042733389 -0.0007912453 -0.00025808245 -0.00023267391 -595.55711 0 1755200 -595.55711 -595.55711 -4.1399865e-08 2.2051946e-07 -7.537726e-08 -2.6934179e-07 -595.55711 0 1755300 -595.55711 -595.55711 -3.9200908e-09 -1.6509366e-08 2.5052289e-09 2.2438648e-09 -595.55711 0 1755372 -595.55711 -595.55711 -1.9119337e-09 4.7021255e-10 -1.9535441e-09 -4.2524696e-09 -595.55711 0 Loop time of 2.56823 on 1 procs for 1063 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.550333384 -595.557108015 -595.557108015 Force two-norm initial, final = 2.46903 1.04936e-11 Force max component initial, final = 2.39815 7.2366e-12 Final line search alpha, max atom move = 1 7.2366e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9124 | 1.9124 | 1.9124 | 0.0 | 74.46 Neigh | 0.33331 | 0.33331 | 0.33331 | 0.0 | 12.98 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 4.19 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.06 Other | | 0.2131 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755372 -595.7315 -595.7315 -559.52204 144.06315 -16.762963 -1805.8663 -595.7315 0 1755400 -595.74202 -595.74202 388.18066 568.67152 219.86894 376.00154 -595.74202 0 1755500 -595.74294 -595.74294 4.7980782 7.6094816 1.7584388 5.0263144 -595.74294 0 1755600 -595.74296 -595.74296 -0.11166986 2.1502282 -1.9710758 -0.51416197 -595.74296 0 1755700 -595.74296 -595.74296 -1.1514198 -2.8649087 1.5770867 -2.1664373 -595.74296 0 1755800 -595.74296 -595.74296 0.004248095 0.056266062 -0.023651083 -0.019870694 -595.74296 0 1755851 -595.74296 -595.74296 -0.00094769826 0.0017534735 -0.0015721432 -0.0030244251 -595.74296 0 Loop time of 1.25989 on 1 procs for 479 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.731499384 -595.742959669 -595.742959669 Force two-norm initial, final = 3.16418 7.76502e-06 Force max component initial, final = 3.07241 5.14559e-06 Final line search alpha, max atom move = 1 5.14559e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90652 | 0.90652 | 0.90652 | 0.0 | 71.95 Neigh | 0.18417 | 0.18417 | 0.18417 | 0.0 | 14.62 Comm | 0.039349 | 0.039349 | 0.039349 | 0.0 | 3.12 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.129 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755851 -595.95916 -595.95916 -701.89013 142.24409 -27.108397 -2220.8061 -595.95916 0 1755900 -595.9758 -595.9758 -121.61174 -234.2656 117.62343 -248.19304 -595.9758 0 1756000 -595.9767 -595.9767 14.075094 57.555186 40.346417 -55.67632 -595.9767 0 1756100 -595.97672 -595.97672 -4.0536864 0.031938298 -3.1817452 -9.0112523 -595.97672 0 1756200 -595.97672 -595.97672 -0.59444688 -0.52111678 -0.62368397 -0.63853991 -595.97672 0 1756300 -595.97672 -595.97672 -0.10324842 1.0195764 0.022667341 -1.351989 -595.97672 0 1756400 -595.97672 -595.97672 -0.16144044 0.39291538 -0.45846826 -0.41876845 -595.97672 0 1756500 -595.97672 -595.97672 0.043115886 0.043390832 0.026784877 0.05917195 -595.97672 0 1756600 -595.97672 -595.97672 -0.065316415 -0.028139362 -0.061659283 -0.1061506 -595.97672 0 1756700 -595.97672 -595.97672 2.222783e-05 0.00033544809 0.00017092171 -0.00043968631 -595.97672 0 1756800 -595.97672 -595.97672 5.335279e-06 5.8792509e-06 6.6507336e-06 3.4758526e-06 -595.97672 0 1756900 -595.97672 -595.97672 -1.5195234e-07 -1.1744006e-06 -7.0450831e-07 1.4230519e-06 -595.97672 0 1756988 -595.97672 -595.97672 3.4620629e-08 3.4069026e-08 3.1728163e-08 3.8064698e-08 -595.97672 0 Loop time of 2.82778 on 1 procs for 1137 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.959163363 -595.976724389 -595.976724389 Force two-norm initial, final = 3.88624 1.17816e-10 Force max component initial, final = 3.77723 6.47416e-11 Final line search alpha, max atom move = 1 6.47416e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0412 | 2.0412 | 2.0412 | 0.0 | 72.18 Neigh | 0.34671 | 0.34671 | 0.34671 | 0.0 | 12.26 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 4.51 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.05 Other | | 0.3105 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 220 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756988 -596.23578 -596.23578 -835.71388 142.43853 -34.490119 -2615.09 -596.23578 0 1757000 -596.2559 -596.2559 -20.966415 -58.138351 -254.17736 249.41647 -596.2559 0 1757100 -596.26037 -596.26037 80.031889 35.280253 30.567418 174.248 -596.26037 0 1757200 -596.26065 -596.26065 -0.20535777 4.7203691 -0.97773322 -4.3587091 -596.26065 0 1757300 -596.26065 -596.26065 -0.75724105 -1.3359344 1.6115472 -2.5473359 -596.26065 0 1757400 -596.26065 -596.26065 -0.46214877 -0.27423594 -0.74895146 -0.36325892 -596.26065 0 1757500 -596.26065 -596.26065 0.085471003 0.035228791 0.36178466 -0.14060044 -596.26065 0 1757600 -596.26065 -596.26065 0.62683725 0.83821602 0.49358973 0.54870599 -596.26065 0 1757700 -596.26065 -596.26065 0.0065670538 -0.018509477 -0.019227517 0.057438156 -596.26065 0 1757800 -596.26065 -596.26065 0.068052308 0.17795157 0.078941676 -0.052736321 -596.26065 0 1757900 -596.26065 -596.26065 0.034506029 -0.050543576 0.084454808 0.069606856 -596.26065 0 1757961 -596.26065 -596.26065 -0.014948025 0.020689829 -0.00037356501 -0.065160339 -596.26065 0 Loop time of 1.88768 on 1 procs for 973 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.235775501 -596.260651601 -596.260651601 Force two-norm initial, final = 4.57402 0.000154253 Force max component initial, final = 4.44617 0.000110786 Final line search alpha, max atom move = 1 0.000110786 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 73.43 Neigh | 0.27298 | 0.27298 | 0.27298 | 0.0 | 14.46 Comm | 0.067463 | 0.067463 | 0.067463 | 0.0 | 3.57 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.06 Other | | 0.1597 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757961 -596.56316 -596.56316 -958.78964 123.488 -17.61485 -2982.2421 -596.56316 0 1758000 -596.59461 -596.59461 -25.221205 -24.586082 -13.539816 -37.537716 -596.59461 0 1758100 -596.59629 -596.59629 28.498859 38.936011 -1.2514468 47.812012 -596.59629 0 1758200 -596.59632 -596.59632 2.0876281 7.4531884 0.94677181 -2.1370759 -596.59632 0 1758300 -596.59633 -596.59633 1.7315726 4.3842763 -0.089822556 0.90026398 -596.59633 0 1758400 -596.59633 -596.59633 -0.071932246 -0.065576411 -0.051251994 -0.098968332 -596.59633 0 1758500 -596.59633 -596.59633 -0.010548024 -0.034651188 0.014106146 -0.011099031 -596.59633 0 1758600 -596.59633 -596.59633 4.5980161e-05 0.00012765712 6.8935254e-05 -5.8651896e-05 -596.59633 0 1758700 -596.59633 -596.59633 3.845305e-08 -1.1580259e-06 -2.0852642e-06 3.3586492e-06 -596.59633 0 1758754 -596.59633 -596.59633 -2.3868316e-08 -3.7661991e-08 1.710426e-08 -5.1047218e-08 -596.59633 0 Loop time of 2.08204 on 1 procs for 793 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.563160034 -596.596327739 -596.596327739 Force two-norm initial, final = 5.2138 1.21518e-10 Force max component initial, final = 5.06816 8.6753e-11 Final line search alpha, max atom move = 1 8.6753e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 66.50 Neigh | 0.40301 | 0.40301 | 0.40301 | 0.0 | 19.36 Comm | 0.076654 | 0.076654 | 0.076654 | 0.0 | 3.68 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.2165 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 232 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758754 -596.94167 -596.94167 -1089.0516 77.722314 -0.44545358 -3344.4316 -596.94167 0 1758800 -596.9809 -596.9809 -214.68584 -113.71291 -202.19166 -328.15295 -596.9809 0 1758900 -596.9838 -596.9838 47.317146 -16.903809 100.75074 58.104506 -596.9838 0 1759000 -596.98385 -596.98385 -8.7428287 -8.8298852 -8.7524308 -8.6461701 -596.98385 0 1759100 -596.98385 -596.98385 -1.5652685 -0.35076523 -2.0763988 -2.2686414 -596.98385 0 1759200 -596.98386 -596.98386 -0.74026008 -0.80406335 -0.54555569 -0.87116119 -596.98386 0 1759300 -596.98386 -596.98386 -0.079306734 -0.65175109 0.18879297 0.22503791 -596.98386 0 1759400 -596.98386 -596.98386 0.035973659 0.1055434 0.073247103 -0.070869526 -596.98386 0 1759500 -596.98386 -596.98386 0.0033022716 0.0089458745 0.0010355632 -7.4622825e-05 -596.98386 0 1759600 -596.98386 -596.98386 7.8829053e-07 9.8013086e-06 -1.126788e-05 3.8314426e-06 -596.98386 0 1759700 -596.98386 -596.98386 2.7692774e-07 -7.7157021e-06 7.6685608e-06 8.7792452e-07 -596.98386 0 1759800 -596.98386 -596.98386 -2.9707672e-08 1.0063883e-07 -1.5599338e-07 -3.376846e-08 -596.98386 0 1759837 -596.98386 -596.98386 -1.5185552e-08 2.8177475e-08 -2.7194672e-08 -4.6539458e-08 -596.98386 0 Loop time of 3.01298 on 1 procs for 1083 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.941670756 -596.98385559 -596.98385559 Force two-norm initial, final = 5.84216 1.10697e-10 Force max component initial, final = 5.68083 7.90537e-11 Final line search alpha, max atom move = 1 7.90537e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.35 | 2.35 | 2.35 | 0.0 | 78.00 Neigh | 0.28293 | 0.28293 | 0.28293 | 0.0 | 9.39 Comm | 0.10317 | 0.10317 | 0.10317 | 0.0 | 3.42 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.05 Other | | 0.2751 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759837 -597.36782 -597.36782 -1185.3144 9.1067325 18.122909 -3583.1728 -597.36782 0 1759900 -597.41648 -597.41648 125.5015 -278.90951 387.61354 267.80047 -597.41648 0 1760000 -597.41803 -597.41803 1.3375518 20.132705 -3.8253234 -12.294726 -597.41803 0 1760100 -597.41806 -597.41806 -1.8972423 -4.4016362 -3.6647198 2.374629 -597.41806 0 1760200 -597.41807 -597.41807 -3.8847162 -0.90798431 -2.4199339 -8.3262303 -597.41807 0 1760300 -597.41807 -597.41807 -0.77719302 -0.16264973 -1.0259198 -1.1430095 -597.41807 0 1760400 -597.41807 -597.41807 -0.10730097 -0.3261033 0.31592515 -0.31172476 -597.41807 0 1760500 -597.41807 -597.41807 0.71591566 0.66077861 1.7116415 -0.22467315 -597.41807 0 1760600 -597.41807 -597.41807 0.021305954 -0.013627056 0.014033739 0.063511179 -597.41807 0 1760635 -597.41807 -597.41807 -0.0070516772 -0.05142752 -0.047607977 0.077880466 -597.41807 0 Loop time of 1.74803 on 1 procs for 798 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.367820454 -597.418070406 -597.418070406 Force two-norm initial, final = 6.262 0.000180738 Force max component initial, final = 6.08297 0.000132219 Final line search alpha, max atom move = 1 0.000132219 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 67.08 Neigh | 0.37118 | 0.37118 | 0.37118 | 0.0 | 21.23 Comm | 0.069353 | 0.069353 | 0.069353 | 0.0 | 3.97 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.1338 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 240 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760635 -597.83045 -597.83045 -1261.6071 -96.010024 64.40793 -3753.2191 -597.83045 0 1760700 -597.88383 -597.88383 -388.35229 -645.1681 -234.97466 -284.91411 -597.88383 0 1760800 -597.88632 -597.88632 13.838923 31.589412 4.6226654 5.3046912 -597.88632 0 1760900 -597.88638 -597.88638 2.5824698 3.80175 -10.982538 14.928197 -597.88638 0 1761000 -597.88639 -597.88639 1.4148595 4.7701478 0.79335455 -1.3189238 -597.88639 0 1761100 -597.88639 -597.88639 -0.042141186 -0.010579728 0.10175023 -0.21759406 -597.88639 0 1761200 -597.88639 -597.88639 -0.16486725 -0.17622874 -0.21341259 -0.10496041 -597.88639 0 1761275 -597.88639 -597.88639 -0.014228245 -0.026111796 -0.0020595641 -0.014513375 -597.88639 0 Loop time of 1.93493 on 1 procs for 640 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.830446673 -597.886387691 -597.886387691 Force two-norm initial, final = 6.56208 9.08162e-05 Force max component initial, final = 6.36784 4.42699e-05 Final line search alpha, max atom move = 1 4.42699e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 72.77 Neigh | 0.30677 | 0.30677 | 0.30677 | 0.0 | 15.85 Comm | 0.065799 | 0.065799 | 0.065799 | 0.0 | 3.40 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.1533 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 228 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761275 -598.30731 -598.30731 -1262.5162 -244.47868 140.08123 -3683.1512 -598.30731 0 1761300 -598.35675 -598.35675 442.2812 -130.63169 197.3586 1260.1167 -598.35675 0 1761400 -598.36274 -598.36274 66.708983 87.19815 83.130988 29.797812 -598.36274 0 1761500 -598.36286 -598.36286 1.3596097 -7.8894594 4.9063332 7.0619552 -598.36286 0 1761600 -598.36287 -598.36287 -0.77223322 7.4928711 8.0036472 -17.813218 -598.36287 0 1761700 -598.36288 -598.36288 -1.584371 -0.49825044 -4.206674 -0.048188468 -598.36288 0 1761800 -598.36288 -598.36288 0.59055146 0.31274512 0.39848679 1.0604225 -598.36288 0 1761900 -598.36288 -598.36288 -0.055693206 -0.27513004 -0.15057738 0.2586278 -598.36288 0 1762000 -598.36288 -598.36288 0.066159258 0.011124261 0.17944988 0.0079036309 -598.36288 0 1762100 -598.36288 -598.36288 4.535174e-05 2.9226064e-05 2.8037004e-05 7.8792151e-05 -598.36288 0 1762200 -598.36288 -598.36288 5.8904129e-08 -5.3614893e-08 1.383263e-07 9.2000978e-08 -598.36288 0 1762271 -598.36288 -598.36288 -2.5134626e-08 -1.1028167e-08 -2.9596055e-08 -3.4779657e-08 -598.36288 0 Loop time of 2.44217 on 1 procs for 996 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.307306977 -598.362875361 -598.362875361 Force two-norm initial, final = 6.45979 8.14051e-11 Force max component initial, final = 6.24515 5.89776e-11 Final line search alpha, max atom move = 1 5.89776e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 70.59 Neigh | 0.36686 | 0.36686 | 0.36686 | 0.0 | 15.02 Comm | 0.094226 | 0.094226 | 0.094226 | 0.0 | 3.86 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.06 Other | | 0.2554 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762271 -598.75872 -598.75872 -1190.8196 -417.9186 235.40315 -3389.9434 -598.75872 0 1762300 -598.8005 -598.8005 25.141569 15.275732 0.85432977 59.294646 -598.8005 0 1762400 -598.80543 -598.80543 2.7751956 68.790529 -69.184414 8.7194712 -598.80543 0 1762500 -598.80564 -598.80564 1.7629235 6.1233872 -2.5268716 1.6922549 -598.80564 0 1762600 -598.80564 -598.80564 -0.68121577 -0.60376907 -0.71186138 -0.72801686 -598.80564 0 1762700 -598.80565 -598.80565 2.4947117 3.2375767 1.9965743 2.2499841 -598.80565 0 1762800 -598.80565 -598.80565 -0.069699409 -0.093925857 -0.0086663084 -0.10650606 -598.80565 0 1762900 -598.80565 -598.80565 -0.0072129119 0.00048843532 -0.01523132 -0.006895851 -598.80565 0 1763000 -598.80565 -598.80565 -2.6370179e-06 -2.9354389e-05 -8.0711e-05 0.00010215433 -598.80565 0 1763100 -598.80565 -598.80565 -2.0184782e-08 -3.2783806e-08 7.08208e-08 -9.8591339e-08 -598.80565 0 1763142 -598.80565 -598.80565 -9.4511034e-09 -1.4453637e-08 2.4044377e-09 -1.6304111e-08 -598.80565 0 Loop time of 1.95117 on 1 procs for 871 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.75872101 -598.805646457 -598.805646457 Force two-norm initial, final = 5.98429 3.9854e-11 Force max component initial, final = 5.74462 2.7632e-11 Final line search alpha, max atom move = 1 2.7632e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 69.76 Neigh | 0.31593 | 0.31593 | 0.31593 | 0.0 | 16.19 Comm | 0.084128 | 0.084128 | 0.084128 | 0.0 | 4.31 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.06 Other | | 0.1886 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 240 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763142 -599.12967 -599.12967 -957.79415 -595.93334 395.60938 -2673.0585 -599.12967 0 1763200 -599.15781 -599.15781 -331.74759 -262.23304 -279.02798 -453.98176 -599.15781 0 1763300 -599.15894 -599.15894 -12.504411 22.297358 -41.212647 -18.597945 -599.15894 0 1763400 -599.15901 -599.15901 -3.7520994 -8.5079034 -1.3924051 -1.3559897 -599.15901 0 1763500 -599.15901 -599.15901 -1.0041595 -0.14426208 -1.403363 -1.4648533 -599.15901 0 1763600 -599.15902 -599.15902 -0.51290853 -1.2396219 -0.955685 0.65658132 -599.15902 0 1763700 -599.15902 -599.15902 0.040222992 0.044436897 0.074142857 0.0020892206 -599.15902 0 1763800 -599.15902 -599.15902 0.0020165884 -0.00080658761 0.00029402035 0.0065623325 -599.15902 0 1763900 -599.15902 -599.15902 0.00010125469 -6.8747682e-05 -0.0001582607 0.00053077244 -599.15902 0 1764000 -599.15902 -599.15902 -1.5111815e-08 2.0817376e-08 -2.7753685e-08 -3.8399135e-08 -599.15902 0 1764061 -599.15902 -599.15902 6.9312262e-09 4.7123955e-09 1.6201373e-08 -1.2008978e-10 -599.15902 0 Loop time of 2.18248 on 1 procs for 919 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.129667356 -599.159015054 -599.159015054 Force two-norm initial, final = 4.83355 3.80507e-11 Force max component initial, final = 4.52743 2.7427e-11 Final line search alpha, max atom move = 1 2.7427e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 70.27 Neigh | 0.35503 | 0.35503 | 0.35503 | 0.0 | 16.27 Comm | 0.095197 | 0.095197 | 0.095197 | 0.0 | 4.36 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.05 Other | | 0.1972 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 214 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764061 -599.36074 -599.36074 -619.21431 -774.00355 578.88289 -1662.5223 -599.36074 0 1764100 -599.37089 -599.37089 -144.97595 -286.61087 -147.91062 -0.40636222 -599.37089 0 1764200 -599.37157 -599.37157 -0.37074052 5.8593022 10.764693 -17.736217 -599.37157 0 1764300 -599.37159 -599.37159 0.27511641 0.94160509 5.6625379 -5.7787938 -599.37159 0 1764400 -599.37159 -599.37159 -1.209533 -2.2912511 -0.51320607 -0.82414183 -599.37159 0 1764500 -599.37159 -599.37159 -0.083356511 -0.13474975 -0.065903474 -0.049416306 -599.37159 0 1764600 -599.37159 -599.37159 0.10466018 0.11455891 0.067064162 0.13235748 -599.37159 0 1764700 -599.37159 -599.37159 -0.038017009 -0.018371355 -0.051656913 -0.044022759 -599.37159 0 1764800 -599.37159 -599.37159 0.013469747 -0.070077142 -0.0015757693 0.11206215 -599.37159 0 1764900 -599.37159 -599.37159 0.017597968 0.023545405 0.012234673 0.017013825 -599.37159 0 1765000 -599.37159 -599.37159 0.002922265 0.0028548853 0.00017369396 0.0057382156 -599.37159 0 1765100 -599.37159 -599.37159 -0.0072250263 -0.0040401197 -0.007176332 -0.010458627 -599.37159 0 1765200 -599.37159 -599.37159 3.4763473e-05 -3.7178226e-05 -7.1865375e-05 0.00021333402 -599.37159 0 1765300 -599.37159 -599.37159 2.7448864e-07 2.2450106e-07 1.9905049e-07 3.9991437e-07 -599.37159 0 1765328 -599.37159 -599.37159 -2.0513146e-08 -8.9762094e-08 1.604329e-08 1.2179365e-08 -599.37159 0 Loop time of 2.70397 on 1 procs for 1267 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.360738165 -599.371589746 -599.371589746 Force two-norm initial, final = 3.33609 1.86245e-10 Force max component initial, final = 2.81475 1.51955e-10 Final line search alpha, max atom move = 1 1.51955e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0881 | 2.0881 | 2.0881 | 0.0 | 77.22 Neigh | 0.31374 | 0.31374 | 0.31374 | 0.0 | 11.60 Comm | 0.086013 | 0.086013 | 0.086013 | 0.0 | 3.18 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.06 Other | | 0.2142 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765328 -599.42134 -599.42134 -142.07871 -839.30181 780.6347 -367.56902 -599.42134 0 1765400 -599.42216 -599.42216 -4.6181727 2.0898369 -6.611806 -9.3325491 -599.42216 0 1765500 -599.42218 -599.42218 -1.0003421 0.53024968 -5.2965295 1.7652535 -599.42218 0 1765600 -599.42218 -599.42218 -0.48563096 -0.07285659 -1.0055818 -0.37845452 -599.42218 0 1765700 -599.42218 -599.42218 -0.033072123 -1.0084584 0.75562935 0.15361269 -599.42218 0 1765800 -599.42218 -599.42218 -0.029339842 -0.12200043 -0.055216531 0.089197433 -599.42218 0 1765900 -599.42218 -599.42218 -0.028253448 -0.064429656 -0.060164668 0.039833979 -599.42218 0 1766000 -599.42218 -599.42218 0.015906 -0.025381813 0.027562426 0.045537387 -599.42218 0 1766100 -599.42218 -599.42218 -0.00066432841 -0.00092570029 -0.00087230399 -0.00019498095 -599.42218 0 1766200 -599.42218 -599.42218 -0.00020900081 0.00053583823 0.00048443731 -0.001647278 -599.42218 0 1766220 -599.42218 -599.42218 -0.00030088553 -0.00087350642 -0.00092552603 0.00089637584 -599.42218 0 Loop time of 1.91167 on 1 procs for 892 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.42133858 -599.422178355 -599.422178355 Force two-norm initial, final = 2.04459 3.02138e-06 Force max component initial, final = 1.42065 1.56616e-06 Final line search alpha, max atom move = 1 1.56616e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 78.53 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 5.27 Comm | 0.095443 | 0.095443 | 0.095443 | 0.0 | 4.99 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.06 Other | | 0.2129 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766220 -599.32939 -599.32939 271.93182 -829.00774 879.95944 764.84375 -599.32939 0 1766300 -599.33176 -599.33176 29.942198 11.607879 45.078105 33.140609 -599.33176 0 1766400 -599.33184 -599.33184 0.23381479 -3.1797435 -0.1630321 4.04422 -599.33184 0 1766500 -599.33184 -599.33184 -1.1385707 -1.2973313 -1.5852743 -0.5331065 -599.33184 0 1766600 -599.33184 -599.33184 -0.083126254 -0.10260531 -0.0068805013 -0.13989296 -599.33184 0 1766700 -599.33184 -599.33184 0.076118155 0.062265115 0.1389133 0.027176052 -599.33184 0 1766800 -599.33184 -599.33184 0.00031401348 -0.0002362436 0.00035947771 0.00081880633 -599.33184 0 1766900 -599.33184 -599.33184 7.3143907e-06 7.182301e-06 5.3689255e-07 1.4223979e-05 -599.33184 0 1767000 -599.33184 -599.33184 6.0763652e-08 1.4604453e-07 -1.6539157e-07 2.01638e-07 -599.33184 0 1767032 -599.33184 -599.33184 1.6908004e-08 1.3104983e-08 1.326061e-08 2.4358419e-08 -599.33184 0 Loop time of 1.82092 on 1 procs for 812 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.329387118 -599.331840374 -599.331840374 Force two-norm initial, final = 2.44528 5.67423e-11 Force max component initial, final = 1.48939 4.12267e-11 Final line search alpha, max atom move = 1 4.12267e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4329 | 1.4329 | 1.4329 | 0.0 | 78.69 Neigh | 0.13222 | 0.13222 | 0.13222 | 0.0 | 7.26 Comm | 0.073749 | 0.073749 | 0.073749 | 0.0 | 4.05 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.06 Other | | 0.1807 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767032 -599.49095 -599.49095 -495.74799 -98.300424 -84.692089 -1304.2515 -599.49095 0 1767100 -599.49727 -599.49727 -42.036506 -35.646664 3.3371532 -93.800009 -599.49727 0 1767200 -599.49748 -599.49748 2.6606019 1.8801684 1.6629152 4.438722 -599.49748 0 1767300 -599.49748 -599.49748 0.2949789 0.4010167 -0.099616573 0.58353657 -599.49748 0 1767400 -599.49748 -599.49748 -0.002229623 -0.0015322488 -0.025213914 0.020057294 -599.49748 0 1767500 -599.49748 -599.49748 0.0016853081 0.0045130918 -0.00099611037 0.0015389429 -599.49748 0 1767600 -599.49748 -599.49748 -0.016902912 -0.024330793 -0.0096564448 -0.016721498 -599.49748 0 1767613 -599.49748 -599.49748 -0.0019960193 -0.0011352791 -0.0020872481 -0.0027655307 -599.49748 0 Loop time of 1.4771 on 1 procs for 581 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.490951616 -599.497483555 -599.497483555 Force two-norm initial, final = 2.29118 8.38696e-06 Force max component initial, final = 2.20774 4.68151e-06 Final line search alpha, max atom move = 1 4.68151e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 75.20 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 12.41 Comm | 0.062747 | 0.062747 | 0.062747 | 0.0 | 4.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.05 Other | | 0.1193 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767613 -599.33322 -599.33322 498.02989 -812.45466 980.48883 1326.0555 -599.33322 0 1767700 -599.33966 -599.33966 -60.843867 -42.457913 -76.593835 -63.479854 -599.33966 0 1767800 -599.33977 -599.33977 -11.050376 -11.184672 -14.977422 -6.9890342 -599.33977 0 1767900 -599.33977 -599.33977 0.28964062 0.37789932 0.47850173 0.012520803 -599.33977 0 1768000 -599.33977 -599.33977 -0.0036893907 0.02298257 -0.04460755 0.010556808 -599.33977 0 1768100 -599.33977 -599.33977 0.16254469 -0.073361554 0.33312746 0.22786816 -599.33977 0 1768200 -599.33977 -599.33977 0.16625224 0.077318598 0.061824746 0.35961336 -599.33977 0 1768300 -599.33977 -599.33977 0.047045789 0.065953908 0.00030663908 0.074876821 -599.33977 0 1768400 -599.33977 -599.33977 0.021397075 0.017125733 0.04347897 0.0035865207 -599.33977 0 1768500 -599.33977 -599.33977 -0.023621867 -0.042965485 -0.0081885951 -0.019711523 -599.33977 0 1768600 -599.33977 -599.33977 -0.00025111827 -0.00048881998 0.0011585057 -0.0014230405 -599.33977 0 1768700 -599.33977 -599.33977 2.6527335e-05 -3.6067944e-06 -2.486248e-06 8.5675046e-05 -599.33977 0 1768789 -599.33977 -599.33977 -1.9058884e-08 -1.617381e-08 -1.6562871e-07 1.2462587e-07 -599.33977 0 Loop time of 2.8987 on 1 procs for 1176 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.333221887 -599.339766925 -599.339766925 Force two-norm initial, final = 3.16681 3.5953e-10 Force max component initial, final = 2.24423 2.80306e-10 Final line search alpha, max atom move = 1 2.80306e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3173 | 2.3173 | 2.3173 | 0.0 | 79.94 Neigh | 0.14295 | 0.14295 | 0.14295 | 0.0 | 4.93 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 5.03 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.05 Other | | 0.2909 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52061 ave 52061 max 52061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52061 Ave neighs/atom = 448.802 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768789 -599.12021 -599.12021 656.4432 -692.87917 895.40618 1766.8026 -599.12021 0 1768800 -599.12905 -599.12905 112.01253 -195.30048 78.486313 452.85175 -599.12905 0 1768900 -599.13123 -599.13123 0.62451341 2.1094 3.5554845 -3.7913443 -599.13123 0 1769000 -599.13131 -599.13131 -6.1827249 1.1801551 -9.6265474 -10.101782 -599.13131 0 1769100 -599.13131 -599.13131 -0.81341138 1.6627307 -2.5781708 -1.524794 -599.13131 0 1769200 -599.13131 -599.13131 -0.14065865 0.14863213 -0.64659745 0.075989382 -599.13131 0 1769300 -599.13131 -599.13131 0.18922334 -0.15459062 0.57018884 0.15207179 -599.13131 0 1769400 -599.13131 -599.13131 -0.39815276 -0.621386 -0.0036967677 -0.56937551 -599.13131 0 1769500 -599.13131 -599.13131 -0.065126853 -0.2540812 -0.08480688 0.14350752 -599.13131 0 1769600 -599.13131 -599.13131 -0.18681061 -0.22561059 -0.22113703 -0.1136842 -599.13131 0 1769700 -599.13131 -599.13131 0.020488724 0.028863017 0.027289977 0.0053131773 -599.13131 0 1769800 -599.13131 -599.13131 -0.0027424563 -0.0032677987 -0.0043862874 -0.00057328292 -599.13131 0 1769890 -599.13131 -599.13131 -7.4308987e-06 -1.4683536e-06 -1.8476025e-06 -1.897674e-05 -599.13131 0 Loop time of 2.80904 on 1 procs for 1101 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.120207506 -599.131310758 -599.131310758 Force two-norm initial, final = 3.63807 4.17615e-07 Force max component initial, final = 2.99068 9.02703e-08 Final line search alpha, max atom move = 1 9.02703e-08 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1496 | 2.1496 | 2.1496 | 0.0 | 76.52 Neigh | 0.28211 | 0.28211 | 0.28211 | 0.0 | 10.04 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 3.62 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.04 Other | | 0.2741 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769890 -598.90325 -598.90325 688.54386 -579.40872 788.55409 1856.4862 -598.90325 0 1769900 -598.91256 -598.91256 568.42392 976.92305 168.64523 559.70348 -598.91256 0 1770000 -598.91511 -598.91511 -51.72266 -14.0695 -89.608463 -51.490018 -598.91511 0 1770100 -598.91513 -598.91513 0.78340843 -2.7698061 5.4936379 -0.37360657 -598.91513 0 1770200 -598.91513 -598.91513 -0.21163142 0.21897205 -0.0091056074 -0.84476069 -598.91513 0 1770300 -598.91513 -598.91513 -0.47360426 -0.67065651 -0.21141919 -0.53873707 -598.91513 0 1770400 -598.91513 -598.91513 -0.11136864 -0.072852363 0.079158844 -0.34041241 -598.91513 0 1770500 -598.91513 -598.91513 -0.029419149 -0.056335071 0.013032354 -0.044954731 -598.91513 0 1770600 -598.91513 -598.91513 -0.006487074 0.019612722 -0.012265432 -0.026808513 -598.91513 0 1770700 -598.91513 -598.91513 0.036458796 0.04120094 0.02906338 0.039112069 -598.91513 0 1770800 -598.91513 -598.91513 0.0031666743 0.0059032794 0.0040138348 -0.00041709123 -598.91513 0 1770830 -598.91513 -598.91513 0.013771813 -0.0014325654 0.0090806702 0.033667333 -598.91513 0 Loop time of 2.05468 on 1 procs for 940 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.903254404 -598.915134442 -598.915134442 Force two-norm initial, final = 3.64634 6.0661e-05 Force max component initial, final = 3.14322 5.69991e-05 Final line search alpha, max atom move = 1 5.69991e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 78.12 Neigh | 0.18315 | 0.18315 | 0.18315 | 0.0 | 8.91 Comm | 0.060966 | 0.060966 | 0.060966 | 0.0 | 2.97 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.05 Other | | 0.204 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770830 -598.70966 -598.70966 627.74947 -451.30976 655.26583 1679.2923 -598.70966 0 1770900 -598.7193 -598.7193 -42.809978 -50.107608 -49.446808 -28.875519 -598.7193 0 1771000 -598.71938 -598.71938 37.633944 57.594452 48.314596 6.9927849 -598.71938 0 1771100 -598.7194 -598.7194 -1.9549964 -1.1587116 -0.90444584 -3.8018318 -598.7194 0 1771200 -598.7194 -598.7194 -0.65340797 -1.032262 -0.25045518 -0.67750672 -598.7194 0 1771300 -598.7194 -598.7194 -0.048683062 0.2395029 0.25973811 -0.6452902 -598.7194 0 1771400 -598.7194 -598.7194 0.10181349 0.047743857 0.39273641 -0.13503981 -598.7194 0 1771500 -598.7194 -598.7194 0.017218822 -0.0052383907 0.019489811 0.037405044 -598.7194 0 1771600 -598.7194 -598.7194 -0.005482869 -0.0035532735 -0.0069125085 -0.005982825 -598.7194 0 1771642 -598.7194 -598.7194 -0.0063498459 -0.0046282438 -0.010224482 -0.004196812 -598.7194 0 Loop time of 1.87252 on 1 procs for 812 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.709657413 -598.719396886 -598.719396886 Force two-norm initial, final = 3.23292 2.38333e-05 Force max component initial, final = 2.84391 1.73182e-05 Final line search alpha, max atom move = 1 1.73182e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 70.21 Neigh | 0.25743 | 0.25743 | 0.25743 | 0.0 | 13.75 Comm | 0.082372 | 0.082372 | 0.082372 | 0.0 | 4.40 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.05 Other | | 0.2167 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771642 -598.55455 -598.55455 496.63579 -341.80497 482.98369 1348.7287 -598.55455 0 1771700 -598.56066 -598.56066 11.013415 -37.327744 84.271749 -13.903759 -598.56066 0 1771800 -598.5609 -598.5609 -3.5784761 -11.188225 -0.82839616 1.2811928 -598.5609 0 1771900 -598.5609 -598.5609 0.78440181 -1.3267793 1.4670312 2.2129534 -598.5609 0 1772000 -598.5609 -598.5609 -0.081056403 -0.37942514 0.28673001 -0.15047408 -598.5609 0 1772100 -598.5609 -598.5609 -0.0037775628 -0.020082257 -0.020833046 0.029582615 -598.5609 0 1772200 -598.5609 -598.5609 0.010028002 0.0054025888 0.009249126 0.015432291 -598.5609 0 1772300 -598.5609 -598.5609 -0.0034491723 -0.0028939753 -0.0041709254 -0.0032826163 -598.5609 0 1772400 -598.5609 -598.5609 0.0005708853 0.00055147404 0.00062654752 0.00053463435 -598.5609 0 1772461 -598.5609 -598.5609 -1.2346073e-06 -1.3767055e-06 -3.9800623e-07 -1.9291102e-06 -598.5609 0 Loop time of 2.18605 on 1 procs for 819 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.554549166 -598.560904265 -598.560904265 Force two-norm initial, final = 2.56494 4.70664e-09 Force max component initial, final = 2.28462 3.26763e-09 Final line search alpha, max atom move = 1 3.26763e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.618 | 1.618 | 1.618 | 0.0 | 74.01 Neigh | 0.27779 | 0.27779 | 0.27779 | 0.0 | 12.71 Comm | 0.096982 | 0.096982 | 0.096982 | 0.0 | 4.44 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.05 Other | | 0.192 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772461 -598.44556 -598.44556 350.29909 -223.13829 319.1487 954.88686 -598.44556 0 1772500 -598.44858 -598.44858 62.35744 80.864065 68.483699 37.724555 -598.44858 0 1772600 -598.44875 -598.44875 -0.52525113 -0.45828425 -0.084700455 -1.0327687 -598.44875 0 1772700 -598.44876 -598.44876 0.1312326 0.61730739 -0.3649957 0.14138611 -598.44876 0 1772800 -598.44876 -598.44876 -0.013199197 -0.056707428 0.012148854 0.0049609844 -598.44876 0 1772900 -598.44876 -598.44876 0.0046110107 0.0095223962 -0.0032607253 0.0075713613 -598.44876 0 1773000 -598.44876 -598.44876 0.0017202639 0.0044903075 -0.0012613257 0.0019318099 -598.44876 0 1773021 -598.44876 -598.44876 0.0032644319 0.0020876757 0.0027430644 0.0049625557 -598.44876 0 Loop time of 1.82892 on 1 procs for 560 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.445561049 -598.448756462 -598.448756462 Force two-norm initial, final = 1.7966 1.02643e-05 Force max component initial, final = 1.61779 8.40751e-06 Final line search alpha, max atom move = 1 8.40751e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3551 | 1.3551 | 1.3551 | 0.0 | 74.09 Neigh | 0.23057 | 0.23057 | 0.23057 | 0.0 | 12.61 Comm | 0.078663 | 0.078663 | 0.078663 | 0.0 | 4.30 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.04 Other | | 0.1637 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773021 -598.38686 -598.38686 198.69953 -121.40125 185.38846 532.11138 -598.38686 0 1773100 -598.38782 -598.38782 2.9024542 0.93050685 -7.4203676 15.197223 -598.38782 0 1773200 -598.38784 -598.38784 -0.4220163 -1.4658312 -0.25274003 0.45252234 -598.38784 0 1773300 -598.38784 -598.38784 -0.39417058 0.26971658 -1.4606904 0.0084620847 -598.38784 0 1773400 -598.38784 -598.38784 0.010096249 -0.04875201 0.024666147 0.054374609 -598.38784 0 1773423 -598.38784 -598.38784 -0.014430426 -0.026066872 0.026297288 -0.043521694 -598.38784 0 Loop time of 0.907554 on 1 procs for 402 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.386860107 -598.387835377 -598.387835377 Force two-norm initial, final = 1.00291 0.000128707 Force max component initial, final = 0.901636 7.37448e-05 Final line search alpha, max atom move = 1 7.37448e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7044 | 0.7044 | 0.7044 | 0.0 | 77.62 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 11.30 Comm | 0.02962 | 0.02962 | 0.02962 | 0.0 | 3.26 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.06 Other | | 0.07026 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773423 -598.37982 -598.37982 26.55011 -16.607704 24.172787 72.085246 -598.37982 0 1773500 -598.37984 -598.37984 -0.077611187 -0.66244428 0.94142704 -0.51181632 -598.37984 0 1773600 -598.37984 -598.37984 0.049954015 0.072335033 0.029457793 0.048069218 -598.37984 0 1773700 -598.37984 -598.37984 0.026597958 -0.0097720459 0.0091991434 0.080366776 -598.37984 0 1773800 -598.37984 -598.37984 0.010294853 0.019472312 0.027125378 -0.01571313 -598.37984 0 1773849 -598.37984 -598.37984 0.013722836 0.027133649 0.024704446 -0.010669587 -598.37984 0 Loop time of 0.861468 on 1 procs for 426 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.379823621 -598.379843339 -598.379843339 Force two-norm initial, final = 0.135863 6.65922e-05 Force max component initial, final = 0.122154 4.59808e-05 Final line search alpha, max atom move = 1 4.59808e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70457 | 0.70457 | 0.70457 | 0.0 | 81.79 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 2.32 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 2.91 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.1112 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773849 -598.42439 -598.42439 -148.12767 63.237294 -126.85153 -380.76878 -598.42439 0 1773900 -598.42486 -598.42486 9.274063 15.27715 -5.107724 17.652763 -598.42486 0 1774000 -598.42489 -598.42489 0.49687799 -0.83356668 4.203615 -1.8794143 -598.42489 0 1774100 -598.42489 -598.42489 0.1145863 0.058372167 0.10206558 0.18332117 -598.42489 0 1774200 -598.42489 -598.42489 -0.13882957 -0.17849235 -0.079929127 -0.15806724 -598.42489 0 1774300 -598.42489 -598.42489 -0.05704713 -0.033621028 -0.079142169 -0.058378193 -598.42489 0 1774400 -598.42489 -598.42489 -0.0033295612 -0.010374205 -0.0028034037 0.0031889248 -598.42489 0 1774500 -598.42489 -598.42489 -0.0015677272 -0.0016493117 0.010753199 -0.01380707 -598.42489 0 1774600 -598.42489 -598.42489 -0.0012602407 0.00013062141 -0.00045476056 -0.003456583 -598.42489 0 1774700 -598.42489 -598.42489 -0.000748016 -0.00024451911 -0.0019609792 -3.8549698e-05 -598.42489 0 1774800 -598.42489 -598.42489 -5.7676526e-05 -0.00010983082 -9.1410538e-05 2.8211784e-05 -598.42489 0 1774900 -598.42489 -598.42489 -3.2337985e-05 -7.9325199e-05 -5.6257973e-05 3.8569217e-05 -598.42489 0 1774995 -598.42489 -598.42489 -3.1593245e-09 -2.0464217e-08 6.2259077e-09 4.7603354e-09 -598.42489 0 Loop time of 2.74283 on 1 procs for 1146 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.424391048 -598.424889212 -598.424889212 Force two-norm initial, final = 0.706629 9.00236e-11 Force max component initial, final = 0.645251 3.46763e-11 Final line search alpha, max atom move = 1 3.46763e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1281 | 2.1281 | 2.1281 | 0.0 | 77.59 Neigh | 0.24072 | 0.24072 | 0.24072 | 0.0 | 8.78 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 3.80 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.05 Other | | 0.2679 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774995 -598.51964 -598.51964 -280.37139 198.17505 -260.52555 -778.76369 -598.51964 0 1775000 -598.52104 -598.52104 177.15707 641.79478 204.37729 -314.70084 -598.52104 0 1775100 -598.52185 -598.52185 30.128464 38.335076 21.013391 31.036926 -598.52185 0 1775200 -598.52188 -598.52188 2.810086 3.7936957 3.233119 1.4034434 -598.52188 0 1775300 -598.52188 -598.52188 0.17186339 0.26648917 0.79343614 -0.54433514 -598.52188 0 1775400 -598.52188 -598.52188 -0.14584818 0.21198404 -1.1175163 0.46798769 -598.52188 0 1775500 -598.52188 -598.52188 0.038080766 0.093696744 0.0082751031 0.012270453 -598.52188 0 1775600 -598.52188 -598.52188 5.7773787e-05 -0.00026979636 0.00057027063 -0.00012715292 -598.52188 0 1775700 -598.52188 -598.52188 -1.1079719e-07 2.8908593e-06 5.5807957e-07 -3.7813304e-06 -598.52188 0 1775766 -598.52188 -598.52188 -1.6039048e-07 -1.0454305e-06 8.3254707e-08 4.810043e-07 -598.52188 0 Loop time of 2.24237 on 1 procs for 771 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.519635555 -598.521878573 -598.521878573 Force two-norm initial, final = 1.47096 3.18961e-09 Force max component initial, final = 1.31962 1.77122e-09 Final line search alpha, max atom move = 1 1.77122e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7743 | 1.7743 | 1.7743 | 0.0 | 79.13 Neigh | 0.19358 | 0.19358 | 0.19358 | 0.0 | 8.63 Comm | 0.094577 | 0.094577 | 0.094577 | 0.0 | 4.22 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.1787 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775766 -598.66228 -598.66228 -425.88767 286.05326 -404.06832 -1159.6479 -598.66228 0 1775800 -598.66686 -598.66686 -9.4685324 41.573059 -55.446509 -14.532146 -598.66686 0 1775900 -598.66729 -598.66729 -57.355759 -36.243952 -87.60355 -48.219775 -598.66729 0 1776000 -598.66731 -598.66731 1.1843286 1.8117285 0.090272635 1.6509847 -598.66731 0 1776100 -598.66731 -598.66731 -0.14989195 -0.52185109 0.69324431 -0.62106907 -598.66731 0 1776200 -598.66731 -598.66731 -0.0077765895 -0.012530774 -0.010581774 -0.00021722043 -598.66731 0 1776209 -598.66731 -598.66731 0.0082243494 0.040503138 0.032603506 -0.048433595 -598.66731 0 Loop time of 0.994148 on 1 procs for 443 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.662279888 -598.667308375 -598.667308375 Force two-norm initial, final = 2.19483 0.000120803 Force max component initial, final = 1.9648 8.20637e-05 Final line search alpha, max atom move = 1 8.20637e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6908 | 0.6908 | 0.6908 | 0.0 | 69.49 Neigh | 0.18991 | 0.18991 | 0.18991 | 0.0 | 19.10 Comm | 0.036529 | 0.036529 | 0.036529 | 0.0 | 3.67 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.07618 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776209 -598.84563 -598.84563 -534.43394 385.41993 -535.31555 -1453.4062 -598.84563 0 1776300 -598.85371 -598.85371 21.327566 33.340684 1.9442046 28.697809 -598.85371 0 1776400 -598.85378 -598.85378 0.13615575 1.7603869 -2.401072 1.0491524 -598.85378 0 1776500 -598.85378 -598.85378 0.44587877 1.8705038 -2.1142066 1.5813391 -598.85378 0 1776600 -598.85378 -598.85378 -0.076693347 -0.56693975 -0.46218586 0.79904557 -598.85378 0 1776700 -598.85378 -598.85378 -0.01915679 0.023762491 -0.057603758 -0.023629103 -598.85378 0 1776800 -598.85378 -598.85378 0.018390647 0.051180066 0.00039357647 0.0035982989 -598.85378 0 1776900 -598.85378 -598.85378 0.0046954778 0.0028260653 0.0030892356 0.0081711325 -598.85378 0 1777000 -598.85378 -598.85378 -3.3828303e-06 4.3226362e-06 1.683209e-06 -1.6154336e-05 -598.85378 0 1777100 -598.85378 -598.85378 5.2895527e-08 2.9494837e-08 6.3024073e-08 6.6167671e-08 -598.85378 0 1777149 -598.85378 -598.85378 -1.9552423e-07 -4.1872743e-07 -2.5532178e-08 -1.4231307e-07 -598.85378 0 Loop time of 2.3457 on 1 procs for 940 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.845633443 -598.853783792 -598.853783792 Force two-norm initial, final = 2.77815 7.55252e-10 Force max component initial, final = 2.4621 7.09117e-10 Final line search alpha, max atom move = 1 7.09117e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 77.51 Neigh | 0.20487 | 0.20487 | 0.20487 | 0.0 | 8.73 Comm | 0.082993 | 0.082993 | 0.082993 | 0.0 | 3.54 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.05 Other | | 0.2382 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 179 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777149 -599.0566 -599.0566 -612.16652 488.88828 -657.24803 -1668.1398 -599.0566 0 1777200 -599.06677 -599.06677 -113.48094 -21.801768 -148.51361 -170.12743 -599.06677 0 1777300 -599.06729 -599.06729 -6.7856351 -25.737818 16.008156 -10.627243 -599.06729 0 1777400 -599.06729 -599.06729 -0.4859681 0.40486228 -0.70174836 -1.1610182 -599.06729 0 1777500 -599.0673 -599.0673 0.22130654 0.96247395 -0.2914241 -0.0071302126 -599.0673 0 1777600 -599.0673 -599.0673 0.35486167 0.41463211 0.34905368 0.30089923 -599.0673 0 1777700 -599.0673 -599.0673 0.0034844979 0.096709278 -0.016457545 -0.06979824 -599.0673 0 1777800 -599.0673 -599.0673 -0.010280398 0.025783918 -0.0010845477 -0.055540563 -599.0673 0 1777900 -599.0673 -599.0673 -0.0050582798 -0.0066831766 0.0011460447 -0.0096377076 -599.0673 0 1778000 -599.0673 -599.0673 -0.00029138681 0.0029381796 -0.0040785533 0.00026621325 -599.0673 0 1778085 -599.0673 -599.0673 -0.00035043171 0.00044949744 -0.0012249201 -0.0002758725 -599.0673 0 Loop time of 2.47805 on 1 procs for 936 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.056595357 -599.067296089 -599.067296089 Force two-norm initial, final = 3.23021 2.5512e-06 Force max component initial, final = 2.82525 2.07425e-06 Final line search alpha, max atom move = 1 2.07425e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8043 | 1.8043 | 1.8043 | 0.0 | 72.81 Neigh | 0.27894 | 0.27894 | 0.27894 | 0.0 | 11.26 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 4.86 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.05 Other | | 0.2728 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 Neighbor list builds = 175 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778085 -599.27301 -599.27301 -617.5141 598.74038 -774.64616 -1676.6365 -599.27301 0 1778100 -599.28206 -599.28206 -55.900202 -37.10468 -37.862407 -92.733518 -599.28206 0 1778200 -599.28399 -599.28399 14.328639 -25.609018 13.102217 55.492718 -599.28399 0 1778300 -599.28401 -599.28401 2.3135523 6.7346231 -14.618872 14.824905 -599.28401 0 1778400 -599.28403 -599.28403 5.0038217 6.3633095 1.3785751 7.2695806 -599.28403 0 1778500 -599.28403 -599.28403 -1.0059806 -0.51707245 -2.3109014 -0.18996799 -599.28403 0 1778600 -599.28403 -599.28403 -0.42159253 -0.57774675 -0.43167244 -0.2553584 -599.28403 0 1778700 -599.28403 -599.28403 -0.57421835 -0.88923426 -0.46779436 -0.36562643 -599.28403 0 1778800 -599.28403 -599.28403 0.24418799 -0.053355579 0.27902168 0.50689787 -599.28403 0 1778900 -599.28403 -599.28403 0.17946339 0.24013832 0.073242196 0.22500965 -599.28403 0 1779000 -599.28403 -599.28403 0.22931669 0.054098837 0.26282633 0.37102491 -599.28403 0 1779100 -599.28403 -599.28403 0.036775578 0.092480909 0.021464048 -0.0036182217 -599.28403 0 1779200 -599.28403 -599.28403 -0.0064298616 0.0062612539 -0.0073954217 -0.018155417 -599.28403 0 1779300 -599.28403 -599.28403 -0.0081187395 -0.00050471604 -0.0102459 -0.013605603 -599.28403 0 1779400 -599.28403 -599.28403 0.0030013884 -0.0033068917 0.0023078221 0.010003235 -599.28403 0 1779500 -599.28403 -599.28403 -1.2408227e-06 6.6084784e-05 6.8499858e-05 -0.00013830711 -599.28403 0 1779600 -599.28403 -599.28403 1.2107466e-08 6.580268e-09 6.330961e-09 2.3411168e-08 -599.28403 0 1779684 -599.28403 -599.28403 6.0810854e-10 3.046005e-09 -5.2466216e-10 -6.9701724e-10 -599.28403 0 Loop time of 3.97145 on 1 procs for 1599 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.273006656 -599.284027834 -599.284027834 Force two-norm initial, final = 3.36876 9.20555e-12 Force max component initial, final = 2.83896 5.15547e-12 Final line search alpha, max atom move = 1 5.15547e-12 Iterations, force evaluations = 1599 3198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0682 | 3.0682 | 3.0682 | 0.0 | 77.26 Neigh | 0.39139 | 0.39139 | 0.39139 | 0.0 | 9.86 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 3.02 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.01 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.05 Other | | 0.3892 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 250 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779684 -599.4577 -599.4577 -505.93894 725.51871 -860.73585 -1382.5997 -599.4577 0 1779700 -599.46421 -599.46421 -69.052974 -64.945862 -37.122304 -105.09076 -599.46421 0 1779800 -599.46549 -599.46549 9.3219847 75.586588 15.319261 -62.939894 -599.46549 0 1779900 -599.46556 -599.46556 -4.1977732 -1.9479792 -8.5128541 -2.1324863 -599.46556 0 1780000 -599.46557 -599.46557 0.84546578 0.9379537 1.0208187 0.57762495 -599.46557 0 1780100 -599.46557 -599.46557 -0.32298047 -0.22215462 -0.43276994 -0.31401685 -599.46557 0 1780200 -599.46557 -599.46557 0.028783387 -0.010620618 -0.091509261 0.18848004 -599.46557 0 1780300 -599.46557 -599.46557 0.055253708 0.088738937 0.071878711 0.0051434782 -599.46557 0 1780400 -599.46557 -599.46557 0.068630001 0.043763277 0.044888029 0.1172387 -599.46557 0 1780500 -599.46557 -599.46557 0.00562394 0.014894354 -0.0063597036 0.0083371698 -599.46557 0 1780600 -599.46557 -599.46557 -0.00013631816 -0.00091261282 -9.2866328e-05 0.00059652467 -599.46557 0 1780700 -599.46557 -599.46557 -1.3210944e-05 -2.7750412e-05 -1.2097752e-05 2.153316e-07 -599.46557 0 1780739 -599.46557 -599.46557 6.403105e-07 -8.7164903e-06 2.275012e-06 8.3624098e-06 -599.46557 0 Loop time of 2.92332 on 1 procs for 1055 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.457701485 -599.465565664 -599.465565664 Force two-norm initial, final = 3.08131 2.08701e-08 Force max component initial, final = 2.34052 1.47494e-08 Final line search alpha, max atom move = 1 1.47494e-08 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1953 | 2.1953 | 2.1953 | 0.0 | 75.10 Neigh | 0.32029 | 0.32029 | 0.32029 | 0.0 | 10.96 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 4.44 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.04 Other | | 0.2762 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780739 -599.55834 -599.55834 -265.96658 844.39003 -902.00984 -740.27992 -599.55834 0 1780800 -599.56077 -599.56077 70.894077 62.397792 58.949748 91.334692 -599.56077 0 1780900 -599.56086 -599.56086 -3.4972634 -3.5087472 -1.6512694 -5.3317737 -599.56086 0 1781000 -599.56086 -599.56086 -0.069744696 0.082625341 -0.51280759 0.22094816 -599.56086 0 1781100 -599.56086 -599.56086 0.17751333 0.27445897 0.092924614 0.1651564 -599.56086 0 1781200 -599.56086 -599.56086 0.12021995 0.12660728 0.10911328 0.12493928 -599.56086 0 1781300 -599.56086 -599.56086 -0.00048851125 0.01360048 -0.00080491834 -0.014261096 -599.56086 0 1781357 -599.56086 -599.56086 -0.0037035549 -0.0056206549 -0.0052455428 -0.00024446698 -599.56086 0 Loop time of 1.56345 on 1 procs for 618 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.558341135 -599.560859147 -599.560859147 Force two-norm initial, final = 2.46066 1.35552e-05 Force max component initial, final = 1.52667 9.50966e-06 Final line search alpha, max atom move = 1 9.50966e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 75.96 Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 9.54 Comm | 0.060161 | 0.060161 | 0.060161 | 0.0 | 3.85 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.1656 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781357 -599.5181 -599.5181 130.43242 927.11691 -859.1824 323.36275 -599.5181 0 1781400 -599.51883 -599.51883 -9.6913118 -5.2283027 -14.733086 -9.112547 -599.51883 0 1781500 -599.51885 -599.51885 -0.91784969 -1.1573434 -0.8709567 -0.72524895 -599.51885 0 1781600 -599.51885 -599.51885 -0.0032358793 0.089344888 0.17212464 -0.27117717 -599.51885 0 1781700 -599.51885 -599.51885 -0.053490203 -0.1838213 -0.041881359 0.06523205 -599.51885 0 1781800 -599.51885 -599.51885 -0.008452627 0.084370813 -0.032516693 -0.077212002 -599.51885 0 1781900 -599.51885 -599.51885 -0.00099407684 -0.0024650683 -0.0019330762 0.0014159139 -599.51885 0 1782000 -599.51885 -599.51885 0.00078683103 0.00084710085 0.0019561681 -0.00044277587 -599.51885 0 1782100 -599.51885 -599.51885 -0.0027218627 -0.0028326824 -0.0028837422 -0.0024491634 -599.51885 0 1782195 -599.51885 -599.51885 -1.737844e-07 -2.1527675e-08 -2.8446039e-07 -2.1536512e-07 -599.51885 0 Loop time of 2.10426 on 1 procs for 838 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.518100931 -599.51884981 -599.51884981 Force two-norm initial, final = 2.21289 9.96911e-10 Force max component initial, final = 1.56901 4.81545e-10 Final line search alpha, max atom move = 1 4.81545e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6445 | 1.6445 | 1.6445 | 0.0 | 78.15 Neigh | 0.089697 | 0.089697 | 0.089697 | 0.0 | 4.26 Comm | 0.090163 | 0.090163 | 0.090163 | 0.0 | 4.28 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.06 Other | | 0.2785 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782195 -599.30254 -599.30254 627.10883 923.54543 -740.59368 1698.3747 -599.30254 0 1782200 -599.30879 -599.30879 -1441.2183 -379.48636 -2443.7599 -1500.4085 -599.30879 0 1782300 -599.31306 -599.31306 -14.508577 -3.9686523 -0.37294183 -39.184137 -599.31306 0 1782400 -599.31312 -599.31312 -1.3532357 -2.4290793 -0.8764395 -0.75418822 -599.31312 0 1782500 -599.31312 -599.31312 0.69981871 0.85568272 0.5597528 0.68402062 -599.31312 0 1782600 -599.31312 -599.31312 0.3418359 0.4006308 0.18015159 0.44472532 -599.31312 0 1782700 -599.31312 -599.31312 0.20854428 0.1546243 0.23297682 0.23803173 -599.31312 0 1782800 -599.31312 -599.31312 0.28983137 0.24518954 0.40776432 0.21654025 -599.31312 0 1782900 -599.31312 -599.31312 -0.035898112 -0.034710356 -0.036784836 -0.036199143 -599.31312 0 1783000 -599.31312 -599.31312 0.0027856866 0.010544673 0.017877673 -0.020065287 -599.31312 0 1783005 -599.31312 -599.31312 -0.026829796 -0.011602004 -0.031755005 -0.037132377 -599.31312 0 Loop time of 2.34701 on 1 procs for 810 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.302544462 -599.313124798 -599.313124798 Force two-norm initial, final = 3.58699 8.64518e-05 Force max component initial, final = 2.87438 6.28397e-05 Final line search alpha, max atom move = 1 6.28397e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7059 | 1.7059 | 1.7059 | 0.0 | 72.68 Neigh | 0.31851 | 0.31851 | 0.31851 | 0.0 | 13.57 Comm | 0.0823 | 0.0823 | 0.0823 | 0.0 | 3.51 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.05 Other | | 0.239 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783005 -598.92764 -598.92764 1129.8283 832.15408 -559.32917 3116.6598 -598.92764 0 1783100 -598.95963 -598.95963 -14.017123 11.852156 -35.026319 -18.877206 -598.95963 0 1783200 -598.96002 -598.96002 -2.8338963 -6.1710752 0.47515276 -2.8057664 -598.96002 0 1783300 -598.96003 -598.96003 -0.11973524 0.78450778 -0.69535595 -0.44835756 -598.96003 0 1783400 -598.96003 -598.96003 0.43001628 0.33518365 0.33571037 0.61915482 -598.96003 0 1783500 -598.96003 -598.96003 -0.71535996 -0.64239338 2.1129758 -3.6166622 -598.96003 0 1783600 -598.96003 -598.96003 0.24159213 0.42471646 0.2313179 0.068742021 -598.96003 0 1783700 -598.96003 -598.96003 0.071329462 0.034886541 0.090146381 0.088955462 -598.96003 0 1783800 -598.96003 -598.96003 -0.0072968513 -0.03851796 -0.0095607209 0.026188127 -598.96003 0 1783810 -598.96003 -598.96003 -0.0094916883 0.0030291225 -0.0051635412 -0.026340646 -598.96003 0 Loop time of 2.21243 on 1 procs for 805 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.927639885 -598.960031513 -598.960031513 Force two-norm initial, final = 5.71354 5.01118e-05 Force max component initial, final = 5.27586 4.45845e-05 Final line search alpha, max atom move = 1 4.45845e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 67.40 Neigh | 0.3901 | 0.3901 | 0.3901 | 0.0 | 17.63 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 4.99 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.05 Other | | 0.2195 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 200 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783810 -598.45441 -598.45441 1481.1278 633.67506 -376.03909 4185.7473 -598.45441 0 1783900 -598.50904 -598.50904 27.811679 26.346766 53.155908 3.9323641 -598.50904 0 1784000 -598.50963 -598.50963 6.6340838 11.161587 9.9779396 -1.2372757 -598.50963 0 1784100 -598.50966 -598.50966 5.2613875 16.375701 -3.5125693 2.9210305 -598.50966 0 1784200 -598.50966 -598.50966 -0.019286351 -0.081381829 0.011540355 0.011982421 -598.50966 0 1784300 -598.50966 -598.50966 -0.098210702 -0.15486383 0.011665889 -0.15143416 -598.50966 0 1784400 -598.50966 -598.50966 0.00078582366 0.00073396976 0.0028811287 -0.0012576275 -598.50966 0 1784453 -598.50966 -598.50966 -0.00022618209 -0.00024617469 -0.00026685431 -0.00016551728 -598.50966 0 Loop time of 1.29877 on 1 procs for 643 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.454406446 -598.509664621 -598.509664621 Force two-norm initial, final = 7.43047 6.86305e-07 Force max component initial, final = 7.08834 4.52162e-07 Final line search alpha, max atom move = 1 4.52162e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88869 | 0.88869 | 0.88869 | 0.0 | 68.43 Neigh | 0.22778 | 0.22778 | 0.22778 | 0.0 | 17.54 Comm | 0.065775 | 0.065775 | 0.065775 | 0.0 | 5.06 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1156 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784453 -597.95078 -597.95078 1647.2399 420.88043 -229.59337 4750.4326 -597.95078 0 1784500 -598.01529 -598.01529 87.118222 332.69726 -168.16931 96.826724 -598.01529 0 1784600 -598.01894 -598.01894 -22.684852 24.14437 -50.42425 -41.774677 -598.01894 0 1784700 -598.01901 -598.01901 0.71086961 -3.4070621 0.0070356284 5.5326353 -598.01901 0 1784800 -598.01902 -598.01902 -0.80390032 -4.8909239 1.6786878 0.80053514 -598.01902 0 1784900 -598.01902 -598.01902 0.0060129202 -0.23160712 0.10329143 0.14635445 -598.01902 0 1785000 -598.01902 -598.01902 0.025848364 -0.025976131 0.087442593 0.01607863 -598.01902 0 1785100 -598.01902 -598.01902 0.0049045398 0.002554895 0.0048178947 0.0073408298 -598.01902 0 1785102 -598.01902 -598.01902 0.00098931869 0.0013291626 0.00046759112 0.0011712024 -598.01902 0 Loop time of 1.49796 on 1 procs for 649 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.950777801 -598.019024779 -598.019024779 Force two-norm initial, final = 8.3508 5.49081e-06 Force max component initial, final = 8.04878 2.25361e-06 Final line search alpha, max atom move = 1 2.25361e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90239 | 0.90239 | 0.90239 | 0.0 | 60.24 Neigh | 0.44267 | 0.44267 | 0.44267 | 0.0 | 29.55 Comm | 0.056089 | 0.056089 | 0.056089 | 0.0 | 3.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.09583 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 270 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785102 -597.46296 -597.46296 1643.2758 186.86697 -123.86797 4866.8285 -597.46296 0 1785200 -597.53197 -597.53197 3.6560452 7.0928 -38.690765 42.566101 -597.53197 0 1785300 -597.53283 -597.53283 -18.073512 -7.1215056 -23.664506 -23.434524 -597.53283 0 1785400 -597.53288 -597.53288 -1.8842749 -3.6352705 -0.63696008 -1.3805941 -597.53288 0 1785500 -597.53288 -597.53288 -9.2524256 -13.877833 -7.5228641 -6.3565791 -597.53288 0 1785600 -597.53288 -597.53288 -0.91015617 -3.1727692 1.2131968 -0.77089606 -597.53288 0 1785700 -597.53288 -597.53288 0.26457907 -0.084494688 0.7730937 0.10513819 -597.53288 0 1785800 -597.53288 -597.53288 0.007966952 0.083912034 -0.19819892 0.13818774 -597.53288 0 1785900 -597.53288 -597.53288 -0.050744626 -0.14788588 0.026004978 -0.030352971 -597.53288 0 1786000 -597.53288 -597.53288 0.0024382243 0.0035871662 0.0013494128 0.0023780939 -597.53288 0 1786017 -597.53288 -597.53288 -0.0001022317 0.0006467436 -0.00027969863 -0.00067374007 -597.53288 0 Loop time of 2.45152 on 1 procs for 915 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.462957999 -597.532883563 -597.532883563 Force two-norm initial, final = 8.52066 2.31976e-06 Force max component initial, final = 8.25088 1.14213e-06 Final line search alpha, max atom move = 1 1.14213e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.722 | 1.722 | 1.722 | 0.0 | 70.24 Neigh | 0.37321 | 0.37321 | 0.37321 | 0.0 | 15.22 Comm | 0.088964 | 0.088964 | 0.088964 | 0.0 | 3.63 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.05 Other | | 0.2658 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 219 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786017 -597.01617 -597.01617 1544.1506 22.741619 -54.854328 4664.5646 -597.01617 0 1786100 -597.07884 -597.07884 12.347103 -21.998338 17.626393 41.413256 -597.07884 0 1786200 -597.07937 -597.07937 -26.979483 -26.118253 -43.889892 -10.930304 -597.07937 0 1786300 -597.0794 -597.0794 3.5116241 -0.092230153 5.3302954 5.296807 -597.0794 0 1786400 -597.07941 -597.07941 -0.88389942 -1.7059977 -0.77747815 -0.16822246 -597.07941 0 1786500 -597.07941 -597.07941 1.5391015 2.6050585 -0.13141799 2.143664 -597.07941 0 1786600 -597.07941 -597.07941 -0.034128669 -0.56372007 0.38637976 0.074954306 -597.07941 0 1786700 -597.07941 -597.07941 -0.2040267 0.44441335 -0.42333523 -0.63315824 -597.07941 0 1786800 -597.07941 -597.07941 -0.081946177 -0.18625389 0.089904684 -0.14948933 -597.07941 0 1786900 -597.07941 -597.07941 0.00029033045 -0.020293624 0.013240732 0.0079238837 -597.07941 0 1787000 -597.07941 -597.07941 1.1145367e-05 -0.00039091796 0.00038991435 3.4439711e-05 -597.07941 0 1787100 -597.07941 -597.07941 1.205053e-07 7.8869523e-06 -3.3881391e-05 2.6355955e-05 -597.07941 0 1787178 -597.07941 -597.07941 8.1926408e-08 9.5574075e-08 4.1752862e-08 1.0845229e-07 -597.07941 0 Loop time of 2.41287 on 1 procs for 1161 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.016172159 -597.079410276 -597.079410276 Force two-norm initial, final = 8.1565 2.94906e-10 Force max component initial, final = 7.91293 1.83969e-10 Final line search alpha, max atom move = 1 1.83969e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8234 | 1.8234 | 1.8234 | 0.0 | 75.57 Neigh | 0.22563 | 0.22563 | 0.22563 | 0.0 | 9.35 Comm | 0.09548 | 0.09548 | 0.09548 | 0.0 | 3.96 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.06 Other | | 0.2667 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 190 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787178 -596.61947 -596.61947 1401.0122 -72.293909 -18.282835 4293.6132 -596.61947 0 1787200 -596.66615 -596.66615 60.883132 -189.51025 42.136268 330.02338 -596.66615 0 1787300 -596.67236 -596.67236 23.20341 63.964602 -57.371025 63.016654 -596.67236 0 1787400 -596.6725 -596.6725 -0.56627523 -1.0493005 0.83900309 -1.4885283 -596.6725 0 1787500 -596.67251 -596.67251 -1.0181689 0.0020759167 1.354507 -4.4110896 -596.67251 0 1787600 -596.67251 -596.67251 -0.32945913 -0.65840715 -0.35985622 0.029885978 -596.67251 0 1787700 -596.67251 -596.67251 0.027893843 0.13675757 0.089862312 -0.14293835 -596.67251 0 1787800 -596.67251 -596.67251 0.008242679 0.15889732 -0.15898202 0.024812734 -596.67251 0 1787900 -596.67251 -596.67251 -0.017267703 -0.064963239 0.0086289306 0.0045311988 -596.67251 0 1788000 -596.67251 -596.67251 -0.024389181 -0.037227857 -0.011715435 -0.024224251 -596.67251 0 1788100 -596.67251 -596.67251 -5.5890137e-05 -0.00024981829 0.00017322883 -9.1080953e-05 -596.67251 0 1788200 -596.67251 -596.67251 -2.5439087e-07 -2.7933056e-08 -3.1136635e-07 -4.2387321e-07 -596.67251 0 1788300 -596.67251 -596.67251 1.0185244e-08 1.2140595e-08 1.32415e-08 5.1736356e-09 -596.67251 0 1788315 -596.67251 -596.67251 -2.1534288e-09 -2.6033376e-08 -9.7415217e-09 2.9314611e-08 -596.67251 0 Loop time of 2.51867 on 1 procs for 1137 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.619465424 -596.672513725 -596.672513725 Force two-norm initial, final = 7.50473 7.09795e-11 Force max component initial, final = 7.28808 4.97579e-11 Final line search alpha, max atom move = 1 4.97579e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.822 | 1.822 | 1.822 | 0.0 | 72.34 Neigh | 0.31204 | 0.31204 | 0.31204 | 0.0 | 12.39 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 4.22 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.05 Other | | 0.2766 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788315 -596.27619 -596.27619 1246.8769 -112.38196 0.42012474 3852.5924 -596.27619 0 1788400 -596.31719 -596.31719 -1.5557708 26.039441 -25.135916 -5.5708375 -596.31719 0 1788500 -596.31828 -596.31828 0.76767011 -0.78799288 1.7358216 1.3551816 -596.31828 0 1788600 -596.31829 -596.31829 0.095411956 0.27074146 0.27192463 -0.25643022 -596.31829 0 1788700 -596.31829 -596.31829 0.0082117007 -0.065151527 0.086748367 0.0030382618 -596.31829 0 1788800 -596.31829 -596.31829 0.00040540107 0.00025597276 0.00026743126 0.00069279919 -596.31829 0 1788900 -596.31829 -596.31829 8.5817674e-05 0.00014121897 0.00025604818 -0.00013981413 -596.31829 0 1789000 -596.31829 -596.31829 -4.7888284e-07 -5.0031691e-07 -2.1727304e-07 -7.1905856e-07 -596.31829 0 1789100 -596.31829 -596.31829 -9.4275545e-08 1.7890847e-09 -2.7649674e-07 -8.1189849e-09 -596.31829 0 1789127 -596.31829 -596.31829 5.7520872e-08 8.1576887e-08 1.2341274e-07 -3.2427009e-08 -596.31829 0 Loop time of 1.99617 on 1 procs for 812 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.276191462 -596.318287407 -596.318287407 Force two-norm initial, final = 6.72999 2.62548e-10 Force max component initial, final = 6.54324 2.09704e-10 Final line search alpha, max atom move = 1 2.09704e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 75.05 Neigh | 0.22376 | 0.22376 | 0.22376 | 0.0 | 11.21 Comm | 0.087886 | 0.087886 | 0.087886 | 0.0 | 4.40 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.05 Other | | 0.1852 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789127 -595.98595 -595.98595 1040.3459 -170.62974 13.637317 3278.0301 -595.98595 0 1789200 -596.01649 -596.01649 10.364009 24.227191 5.8108714 1.0539664 -596.01649 0 1789300 -596.01712 -596.01712 18.566798 25.477515 13.690979 16.5319 -596.01712 0 1789400 -596.01713 -596.01713 2.6512244 -2.1821485 6.8497432 3.2860785 -596.01713 0 1789500 -596.01713 -596.01713 0.087855436 0.31099769 0.067975504 -0.11540689 -596.01713 0 1789600 -596.01714 -596.01714 -0.1682734 -0.67701115 -0.055180612 0.22737157 -596.01714 0 1789700 -596.01714 -596.01714 -0.041916088 -0.051545441 -0.075629733 0.0014269108 -596.01714 0 1789800 -596.01714 -596.01714 -0.018906504 -0.037982652 -0.001545162 -0.017191697 -596.01714 0 1789900 -596.01714 -596.01714 -0.005364108 -0.0014040732 -0.009195041 -0.0054932097 -596.01714 0 1789944 -596.01714 -596.01714 -1.4389189e-05 -2.6188608e-05 -4.7714579e-06 -1.2207502e-05 -596.01714 0 Loop time of 2.07955 on 1 procs for 817 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.985954068 -596.01713508 -596.01713508 Force two-norm initial, final = 5.73362 1.71525e-07 Force max component initial, final = 5.57037 4.45255e-08 Final line search alpha, max atom move = 1 4.45255e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 74.19 Neigh | 0.28778 | 0.28778 | 0.28778 | 0.0 | 13.84 Comm | 0.064319 | 0.064319 | 0.064319 | 0.0 | 3.09 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.06 Other | | 0.1832 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789944 -595.74506 -595.74506 856.09906 -187.96836 16.444278 2739.8213 -595.74506 0 1790000 -595.76639 -595.76639 4.5560458 -47.37532 0.81557202 60.227885 -595.76639 0 1790100 -595.76702 -595.76702 -3.4410886 8.826905 -15.407069 -3.7431014 -595.76702 0 1790200 -595.76708 -595.76708 -0.49091595 -3.0338346 -3.8210386 5.3821253 -595.76708 0 1790300 -595.76708 -595.76708 2.2722962 1.3069649 5.7173183 -0.20739464 -595.76708 0 1790400 -595.76708 -595.76708 -0.042376181 -0.040278574 -0.015909025 -0.070940946 -595.76708 0 1790500 -595.76708 -595.76708 -0.017969145 -0.0090936654 -0.034239867 -0.010573901 -595.76708 0 1790600 -595.76708 -595.76708 -0.0048017215 -0.014384832 0.0027071374 -0.0027274699 -595.76708 0 1790700 -595.76708 -595.76708 2.7076457e-06 -0.00013788132 4.3697106e-05 0.00010230715 -595.76708 0 1790800 -595.76708 -595.76708 4.3439502e-08 2.802766e-08 7.2428492e-08 2.9862356e-08 -595.76708 0 1790839 -595.76708 -595.76708 -4.5781356e-09 -3.71438e-09 -4.8111788e-09 -5.2088479e-09 -595.76708 0 Loop time of 2.19605 on 1 procs for 895 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.74505834 -595.767080405 -595.767080405 Force two-norm initial, final = 4.79634 2.42093e-11 Force max component initial, final = 4.65795 8.85553e-12 Final line search alpha, max atom move = 1 8.85553e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 71.27 Neigh | 0.30888 | 0.30888 | 0.30888 | 0.0 | 14.07 Comm | 0.098167 | 0.098167 | 0.098167 | 0.0 | 4.47 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.05 Other | | 0.2224 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790839 -595.55122 -595.55122 693.91487 -159.22937 21.790461 2219.1835 -595.55122 0 1790900 -595.56535 -595.56535 -23.598238 83.716488 -58.411661 -96.09954 -595.56535 0 1791000 -595.56582 -595.56582 -18.696885 -33.618503 -2.3721657 -20.099985 -595.56582 0 1791100 -595.56582 -595.56582 -6.6745052 -6.5040066 -8.5396302 -4.9798789 -595.56582 0 1791200 -595.56582 -595.56582 0.0097974734 0.017326076 0.080279176 -0.068212831 -595.56582 0 1791300 -595.56582 -595.56582 -0.0025450674 -0.0020055242 0.0049947254 -0.010624403 -595.56582 0 1791400 -595.56582 -595.56582 -0.0025168232 -0.011294185 0.0017454534 0.0019982621 -595.56582 0 1791442 -595.56582 -595.56582 -0.0002927636 -0.00017487824 -0.0007906353 8.7222747e-05 -595.56582 0 Loop time of 1.69248 on 1 procs for 603 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.551218288 -595.565821475 -595.565821475 Force two-norm initial, final = 3.88518 2.82409e-06 Force max component initial, final = 3.77431 1.34508e-06 Final line search alpha, max atom move = 1 1.34508e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 65.90 Neigh | 0.33898 | 0.33898 | 0.33898 | 0.0 | 20.03 Comm | 0.080025 | 0.080025 | 0.080025 | 0.0 | 4.73 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.04 Other | | 0.1571 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51853 ave 51853 max 51853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51853 Ave neighs/atom = 447.009 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791442 -595.40211 -595.40211 517.69126 -151.45546 2.7490451 1701.7802 -595.40211 0 1791500 -595.41057 -595.41057 40.152752 -0.065155596 26.133318 94.390093 -595.41057 0 1791600 -595.41085 -595.41085 -0.93775794 -3.3934103 0.80796863 -0.22783215 -595.41085 0 1791700 -595.41085 -595.41085 0.2531866 0.16400407 0.27859312 0.31696263 -595.41085 0 1791800 -595.41085 -595.41085 -0.13242536 -0.12931765 -0.11786295 -0.15009547 -595.41085 0 1791900 -595.41085 -595.41085 -0.013316449 -0.0074783711 -0.011032211 -0.021438764 -595.41085 0 1792000 -595.41085 -595.41085 -0.0087907972 -0.0072112494 -0.018303716 -0.00085742647 -595.41085 0 1792100 -595.41085 -595.41085 -0.0022241157 -0.0001620169 -0.0024394887 -0.0040708415 -595.41085 0 1792200 -595.41085 -595.41085 2.1426003e-05 -0.00023498226 0.0001204244 0.00017883586 -595.41085 0 1792300 -595.41085 -595.41085 -7.0645964e-07 1.9103862e-06 -2.0220196e-06 -2.0077455e-06 -595.41085 0 1792400 -595.41085 -595.41085 -1.429671e-08 -1.5855939e-08 1.3933855e-08 -4.0968046e-08 -595.41085 0 1792479 -595.41085 -595.41085 2.0335233e-08 2.4548427e-08 2.1918675e-09 3.4265405e-08 -595.41085 0 Loop time of 2.39505 on 1 procs for 1037 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.402105197 -595.410849256 -595.410849256 Force two-norm initial, final = 2.98341 7.9409e-11 Force max component initial, final = 2.89529 5.82968e-11 Final line search alpha, max atom move = 1 5.82968e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9173 | 1.9173 | 1.9173 | 0.0 | 80.05 Neigh | 0.14361 | 0.14361 | 0.14361 | 0.0 | 6.00 Comm | 0.09258 | 0.09258 | 0.09258 | 0.0 | 3.87 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.05 Other | | 0.2401 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51805 ave 51805 max 51805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51805 Ave neighs/atom = 446.595 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792479 -595.29538 -595.29538 370.25604 -108.09671 10.865366 1207.9995 -595.29538 0 1792500 -595.29932 -595.29932 -102.92229 74.224001 -117.59324 -265.39763 -595.29932 0 1792600 -595.29989 -595.29989 -12.27768 -24.184569 -13.502811 0.85433861 -595.29989 0 1792700 -595.29989 -595.29989 0.86580928 0.32933862 -0.47708044 2.7451697 -595.29989 0 1792800 -595.29989 -595.29989 0.12276134 0.76799126 -0.44941022 0.049702977 -595.29989 0 1792900 -595.29989 -595.29989 0.37142037 1.1625991 0.33067477 -0.37901279 -595.29989 0 1793000 -595.29989 -595.29989 0.10460804 0.17791934 0.049072784 0.086832016 -595.29989 0 1793095 -595.29989 -595.29989 -0.018165736 -0.031194765 -0.025676591 0.002374147 -595.29989 0 Loop time of 1.1878 on 1 procs for 616 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.295378758 -595.299892413 -595.299892413 Force two-norm initial, final = 2.11844 0.000136232 Force max component initial, final = 2.05573 5.30967e-05 Final line search alpha, max atom move = 1 5.30967e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89129 | 0.89129 | 0.89129 | 0.0 | 75.04 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 12.48 Comm | 0.041049 | 0.041049 | 0.041049 | 0.0 | 3.46 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.1063 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51790 ave 51790 max 51790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51790 Ave neighs/atom = 446.466 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793095 -595.2296 -595.2296 215.91691 -83.352102 -1.2693467 732.37218 -595.2296 0 1793100 -595.23056 -595.23056 -726.49216 -726.97462 -674.45294 -778.04891 -595.23056 0 1793200 -595.2313 -595.2313 -2.028053 -17.213662 4.6899511 6.4395523 -595.2313 0 1793300 -595.23131 -595.23131 -2.368387 0.4966709 -3.6658347 -3.9359973 -595.23131 0 1793400 -595.23131 -595.23131 0.087230909 0.46164128 0.024436196 -0.22438475 -595.23131 0 1793500 -595.23131 -595.23131 0.02807169 1.0119381 -0.71558388 -0.21213912 -595.23131 0 1793600 -595.23131 -595.23131 0.016310725 0.21049209 -0.15733503 -0.004224884 -595.23131 0 1793700 -595.23131 -595.23131 0.099423906 0.20328138 -0.012081135 0.10707148 -595.23131 0 1793800 -595.23131 -595.23131 -0.072941973 -0.054548954 -0.07512874 -0.089148223 -595.23131 0 1793900 -595.23131 -595.23131 -0.00010287921 -0.00026252039 -0.00020775782 0.00016164056 -595.23131 0 1794000 -595.23131 -595.23131 4.1378881e-06 3.2142921e-06 3.5346812e-06 5.6646911e-06 -595.23131 0 1794056 -595.23131 -595.23131 -1.8591156e-08 -1.5714668e-08 -9.5709048e-09 -3.0487896e-08 -595.23131 0 Loop time of 2.19596 on 1 procs for 961 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.229603445 -595.231314652 -595.231314652 Force two-norm initial, final = 1.28788 6.47952e-11 Force max component initial, final = 1.24655 5.18929e-11 Final line search alpha, max atom move = 1 5.18929e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7426 | 1.7426 | 1.7426 | 0.0 | 79.35 Neigh | 0.14245 | 0.14245 | 0.14245 | 0.0 | 6.49 Comm | 0.074971 | 0.074971 | 0.074971 | 0.0 | 3.41 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.06 Other | | 0.2344 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794056 -595.20406 -595.20406 95.804574 -12.272717 1.3508522 298.33559 -595.20406 0 1794100 -595.20432 -595.20432 -9.970378 -13.289084 -21.41145 4.7894002 -595.20432 0 1794200 -595.20434 -595.20434 2.7541569 3.510148 4.020881 0.73144167 -595.20434 0 1794300 -595.20434 -595.20434 0.28280355 0.059184579 -0.32596033 1.1151864 -595.20434 0 1794375 -595.20434 -595.20434 0.021054095 0.16639132 -0.025768115 -0.077460924 -595.20434 0 Loop time of 0.679833 on 1 procs for 319 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.20406056 -595.20433814 -595.20433814 Force two-norm initial, final = 0.521099 0.000328464 Force max component initial, final = 0.507848 0.000283257 Final line search alpha, max atom move = 1 0.000283257 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48799 | 0.48799 | 0.48799 | 0.0 | 71.78 Neigh | 0.088018 | 0.088018 | 0.088018 | 0.0 | 12.95 Comm | 0.038781 | 0.038781 | 0.038781 | 0.0 | 5.70 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.06 Other | | 0.06457 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51687 ave 51687 max 51687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51687 Ave neighs/atom = 445.578 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794375 -595.21806 -595.21806 -30.787411 25.548986 11.795234 -129.70645 -595.21806 0 1794400 -595.21812 -595.21812 12.646202 6.3672039 37.553414 -5.9820116 -595.21812 0 1794500 -595.21813 -595.21813 -0.10727635 -0.47967482 0.68281674 -0.52497098 -595.21813 0 1794600 -595.21813 -595.21813 -0.035764673 -0.089456179 0.055903159 -0.073740999 -595.21813 0 1794700 -595.21813 -595.21813 0.059533259 0.029627103 0.09314591 0.055826764 -595.21813 0 1794735 -595.21813 -595.21813 0.013772338 0.014825515 0.02245671 0.0040347892 -595.21813 0 Loop time of 1.18147 on 1 procs for 360 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.218061448 -595.218126318 -595.218126318 Force two-norm initial, final = 0.232744 5.71819e-05 Force max component initial, final = 0.220806 3.82286e-05 Final line search alpha, max atom move = 1 3.82286e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98449 | 0.98449 | 0.98449 | 0.0 | 83.33 Neigh | 0.069398 | 0.069398 | 0.069398 | 0.0 | 5.87 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 1.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.04 Other | | 0.1043 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51735 ave 51735 max 51735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51735 Ave neighs/atom = 445.991 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794735 -595.27185 -595.27185 -168.60207 48.653342 1.6438579 -556.10342 -595.27185 0 1794800 -595.27289 -595.27289 -0.091893869 8.4499434 -10.526902 1.8012773 -595.27289 0 1794900 -595.27291 -595.27291 -2.8024543 -1.463777 -7.363168 0.41958218 -595.27291 0 1795000 -595.27291 -595.27291 1.3165777 2.6788538 0.25371004 1.0171694 -595.27291 0 1795100 -595.27291 -595.27291 -0.0036898279 -0.0020785094 -0.0056201062 -0.0033708682 -595.27291 0 1795200 -595.27291 -595.27291 2.3941818e-05 -0.00040320388 -0.00093191315 0.0014069425 -595.27291 0 1795300 -595.27291 -595.27291 0.00021830817 0.00030733469 0.00020807859 0.00013951124 -595.27291 0 1795379 -595.27291 -595.27291 -8.600422e-05 -1.5129879e-05 -0.00014930123 -9.3581549e-05 -595.27291 0 Loop time of 1.5719 on 1 procs for 644 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.271851798 -595.272913237 -595.272913237 Force two-norm initial, final = 0.976112 3.6987e-07 Force max component initial, final = 0.946666 2.54137e-07 Final line search alpha, max atom move = 1 2.54137e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 78.84 Neigh | 0.16497 | 0.16497 | 0.16497 | 0.0 | 10.50 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 2.53 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.05 Other | | 0.1269 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51767 ave 51767 max 51767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51767 Ave neighs/atom = 446.267 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795379 -595.3662 -595.3662 -313.13128 80.073695 -18.386209 -1001.0813 -595.3662 0 1795400 -595.36912 -595.36912 -159.00355 18.723412 -313.20134 -182.53271 -595.36912 0 1795500 -595.36951 -595.36951 6.6352797 11.967784 15.965231 -8.027175 -595.36951 0 1795600 -595.36954 -595.36954 -2.507903 -4.7845546 -3.8919198 1.1527656 -595.36954 0 1795700 -595.36954 -595.36954 -0.31386225 0.62105827 -0.22754994 -1.3350951 -595.36954 0 1795800 -595.36954 -595.36954 -0.023452408 -0.23690129 0.30297843 -0.13643436 -595.36954 0 1795900 -595.36954 -595.36954 -0.093755728 -0.059128266 -0.10830232 -0.1138366 -595.36954 0 1796000 -595.36954 -595.36954 -0.0022239914 -0.0025364706 -0.002213807 -0.0019216966 -595.36954 0 1796100 -595.36954 -595.36954 -0.0048269913 -0.0041915571 -0.0039147989 -0.006374618 -595.36954 0 1796200 -595.36954 -595.36954 2.3316413e-08 -1.194315e-08 -7.376815e-07 8.1957389e-07 -595.36954 0 1796213 -595.36954 -595.36954 1.7567107e-08 8.1470813e-08 -8.7128095e-09 -2.0056681e-08 -595.36954 0 Loop time of 2.21848 on 1 procs for 834 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.366204975 -595.369539979 -595.369539979 Force two-norm initial, final = 1.75333 1.91627e-10 Force max component initial, final = 1.70401 1.38652e-10 Final line search alpha, max atom move = 1 1.38652e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6288 | 1.6288 | 1.6288 | 0.0 | 73.42 Neigh | 0.32977 | 0.32977 | 0.32977 | 0.0 | 14.86 Comm | 0.085507 | 0.085507 | 0.085507 | 0.0 | 3.85 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.06 Other | | 0.1729 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796213 -595.50275 -595.50275 -428.89193 121.16725 -8.9050915 -1398.9379 -595.50275 0 1796300 -595.50937 -595.50937 -8.9700582 48.894061 -50.746425 -25.057811 -595.50937 0 1796400 -595.50949 -595.50949 2.9290779 -2.516159 9.0326671 2.2707255 -595.50949 0 1796500 -595.50949 -595.50949 -1.8153261 -2.7440838 -1.0341048 -1.6677896 -595.50949 0 1796600 -595.50949 -595.50949 0.88273593 0.60030105 1.8491737 0.19873307 -595.50949 0 1796700 -595.50949 -595.50949 0.08875559 0.092430572 0.086610003 0.087226194 -595.50949 0 1796800 -595.50949 -595.50949 0.066719732 0.09466049 0.092907372 0.012591335 -595.50949 0 1796900 -595.50949 -595.50949 0.016523253 0.0011184855 0.012718807 0.035732467 -595.50949 0 1797000 -595.50949 -595.50949 -0.024794833 -0.046147236 -0.031257372 0.0030201088 -595.50949 0 1797100 -595.50949 -595.50949 0.0025024513 0.00064501491 0.0028595516 0.0040027875 -595.50949 0 1797200 -595.50949 -595.50949 -1.8083441e-05 -9.0157129e-06 -7.0526819e-06 -3.8181929e-05 -595.50949 0 1797300 -595.50949 -595.50949 -8.3123134e-07 1.0401889e-05 -3.5344262e-06 -9.3611564e-06 -595.50949 0 1797350 -595.50949 -595.50949 2.4378381e-08 2.2473562e-08 1.5493632e-08 3.5167948e-08 -595.50949 0 Loop time of 2.66791 on 1 procs for 1137 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.50274687 -595.509493748 -595.509493748 Force two-norm initial, final = 2.4525 1.10441e-10 Force max component initial, final = 2.38083 5.98514e-11 Final line search alpha, max atom move = 1 5.98514e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9602 | 1.9602 | 1.9602 | 0.0 | 73.47 Neigh | 0.32592 | 0.32592 | 0.32592 | 0.0 | 12.22 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 4.97 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.05 Other | | 0.2476 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797350 -595.68344 -595.68344 -565.00402 136.75194 -14.306265 -1817.4577 -595.68344 0 1797400 -595.69444 -595.69444 -34.049538 -85.122883 43.719173 -60.744906 -595.69444 0 1797500 -595.69494 -595.69494 -4.5904238 0.94570388 -6.9831339 -7.7338412 -595.69494 0 1797600 -595.69496 -595.69496 1.1288233 3.8712283 1.0973636 -1.582122 -595.69496 0 1797700 -595.69496 -595.69496 0.16375998 0.055903695 0.22611384 0.20926239 -595.69496 0 1797800 -595.69496 -595.69496 -0.074913826 -0.070868335 -0.14776176 -0.0061113844 -595.69496 0 1797900 -595.69496 -595.69496 -0.12128474 0.16336872 -0.32866587 -0.19855706 -595.69496 0 1798000 -595.69496 -595.69496 -0.14404864 -0.19702691 -0.018995291 -0.21612373 -595.69496 0 1798100 -595.69496 -595.69496 -0.0084901787 -0.010049478 0.022066979 -0.037488037 -595.69496 0 1798200 -595.69496 -595.69496 -0.018623195 -0.033104407 -0.0031425751 -0.019622604 -595.69496 0 1798300 -595.69496 -595.69496 -0.00086035893 7.772298e-05 -0.003941623 0.0012828232 -595.69496 0 1798400 -595.69496 -595.69496 -5.6358809e-05 -0.00010217106 1.5183951e-05 -8.2089318e-05 -595.69496 0 1798500 -595.69496 -595.69496 -7.4406582e-09 -4.096466e-08 2.8793205e-08 -1.015052e-08 -595.69496 0 1798501 -595.69496 -595.69496 5.5963654e-08 1.2804577e-07 -3.6076844e-08 7.5922039e-08 -595.69496 0 Loop time of 2.62662 on 1 procs for 1151 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.683438039 -595.694957966 -595.694957966 Force two-norm initial, final = 3.18259 2.96757e-10 Force max component initial, final = 3.09238 2.17796e-10 Final line search alpha, max atom move = 1 2.17796e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.028 | 2.028 | 2.028 | 0.0 | 77.21 Neigh | 0.24822 | 0.24822 | 0.24822 | 0.0 | 9.45 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 3.83 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.05 Other | | 0.2482 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 204 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798501 -595.91069 -595.91069 -704.80944 141.91226 -28.602973 -2227.7376 -595.91069 0 1798600 -595.92821 -595.92821 7.6136573 -8.6909406 21.203068 10.328844 -595.92821 0 1798700 -595.92832 -595.92832 6.0070877 5.3855151 8.0510391 4.5847088 -595.92832 0 1798800 -595.92832 -595.92832 -1.5410817 -7.6038115 3.1155789 -0.13501265 -595.92832 0 1798900 -595.92832 -595.92832 -0.14042114 0.39222928 -0.59697775 -0.21651495 -595.92832 0 1799000 -595.92832 -595.92832 -0.096406602 -0.031384646 -0.19437146 -0.063463696 -595.92832 0 1799100 -595.92832 -595.92832 -0.0090186692 0.14971907 0.0094147923 -0.18618987 -595.92832 0 1799200 -595.92832 -595.92832 -0.0057526295 0.046929127 -0.008732934 -0.055454081 -595.92832 0 1799300 -595.92832 -595.92832 0.0023830336 0.023497077 0.0070386783 -0.023386654 -595.92832 0 1799400 -595.92832 -595.92832 0.0029048241 0.0028061874 -0.0062824974 0.012190782 -595.92832 0 1799500 -595.92832 -595.92832 0.0019163614 0.0049270202 6.0501213e-06 0.00081601391 -595.92832 0 1799600 -595.92832 -595.92832 1.1507488e-06 -9.8305753e-05 9.6329733e-05 5.4282668e-06 -595.92832 0 1799700 -595.92832 -595.92832 -1.1326637e-07 -4.9756913e-08 -1.3357564e-07 -1.5646655e-07 -595.92832 0 1799723 -595.92832 -595.92832 4.3153246e-09 5.7920669e-09 -4.5767654e-09 1.1730672e-08 -595.92832 0 Loop time of 3.03379 on 1 procs for 1222 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.910692428 -595.92832105 -595.92832105 Force two-norm initial, final = 3.89798 3.59916e-11 Force max component initial, final = 3.78931 1.99534e-11 Final line search alpha, max atom move = 1 1.99534e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4794 | 2.4794 | 2.4794 | 0.0 | 81.72 Neigh | 0.1798 | 0.1798 | 0.1798 | 0.0 | 5.93 Comm | 0.098295 | 0.098295 | 0.098295 | 0.0 | 3.24 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.05 Other | | 0.2746 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799723 -596.18711 -596.18711 -825.36107 140.16191 -6.5614361 -2609.6837 -596.18711 0 1799800 -596.21128 -596.21128 -38.95793 -48.723061 -12.755842 -55.394887 -596.21128 0 1799900 -596.21177 -596.21177 -16.51547 70.002491 -124.93224 5.3833421 -596.21177 0 1800000 -596.21202 -596.21202 1.2187308 -2.0120157 3.9221055 1.7461025 -596.21202 0 1800100 -596.21202 -596.21202 0.33308207 0.38819333 0.28515197 0.32590091 -596.21202 0 1800200 -596.21202 -596.21202 0.48372436 0.71780932 0.21955147 0.51381229 -596.21202 0 1800300 -596.21202 -596.21202 0.11726181 0.052136824 0.27451457 0.025134042 -596.21202 0 1800400 -596.21202 -596.21202 0.042218302 -0.010271871 0.10196829 0.03495849 -596.21202 0 1800500 -596.21202 -596.21202 0.011192818 0.026479489 0.016382005 -0.0092830412 -596.21202 0 1800600 -596.21202 -596.21202 4.140588e-05 2.9726711e-05 8.3122875e-05 1.1368053e-05 -596.21202 0 1800700 -596.21202 -596.21202 1.0675913e-05 1.2441226e-06 1.9419958e-05 1.1363657e-05 -596.21202 0 1800800 -596.21202 -596.21202 4.7689145e-07 5.2149029e-07 5.0698827e-07 4.0219579e-07 -596.21202 0 1800894 -596.21202 -596.21202 4.6154489e-08 -2.4207207e-09 1.1481028e-07 2.6073905e-08 -596.21202 0 Loop time of 2.67805 on 1 procs for 1171 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.187109726 -596.212016931 -596.212016931 Force two-norm initial, final = 4.5648 2.11126e-10 Force max component initial, final = 4.4373 1.95137e-10 Final line search alpha, max atom move = 1 1.95137e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0163 | 2.0163 | 2.0163 | 0.0 | 75.29 Neigh | 0.29383 | 0.29383 | 0.29383 | 0.0 | 10.97 Comm | 0.12441 | 0.12441 | 0.12441 | 0.0 | 4.65 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.06 Other | | 0.2416 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 240 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800894 -596.51477 -596.51477 -944.48732 130.08873 13.933362 -2977.484 -596.51477 0 1800900 -596.53702 -596.53702 -111.14632 -89.926806 -284.22953 40.717386 -596.53702 0 1801000 -596.54742 -596.54742 -94.840688 -161.99341 -135.00236 12.473703 -596.54742 0 1801100 -596.54807 -596.54807 4.3804602 30.097996 14.610221 -31.566836 -596.54807 0 1801200 -596.54808 -596.54808 -0.1111658 0.80575829 -0.78171052 -0.35754517 -596.54808 0 1801300 -596.54808 -596.54808 0.085657854 -0.40818503 0.53544649 0.1297121 -596.54808 0 1801400 -596.54808 -596.54808 0.052500744 0.060414388 0.028937613 0.068150231 -596.54808 0 1801500 -596.54808 -596.54808 -0.13168169 -0.19125453 -0.21426708 0.010476535 -596.54808 0 1801577 -596.54808 -596.54808 -0.013283726 -0.0001060494 0.011167316 -0.050912444 -596.54808 0 Loop time of 1.37671 on 1 procs for 683 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.514765456 -596.548076498 -596.548076498 Force two-norm initial, final = 5.20709 0.000121662 Force max component initial, final = 5.06043 8.65302e-05 Final line search alpha, max atom move = 1 8.65302e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97507 | 0.97507 | 0.97507 | 0.0 | 70.83 Neigh | 0.22865 | 0.22865 | 0.22865 | 0.0 | 16.61 Comm | 0.053228 | 0.053228 | 0.053228 | 0.0 | 3.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.1187 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801577 -596.89438 -596.89438 -1094.7759 61.20783 12.184679 -3357.7201 -596.89438 0 1801600 -596.93172 -596.93172 -209.5538 -325.46823 -222.12648 -81.066675 -596.93172 0 1801700 -596.93695 -596.93695 200.22014 106.95469 281.40681 212.29892 -596.93695 0 1801800 -596.93713 -596.93713 -3.0288751 -4.4753656 -0.78604877 -3.8252111 -596.93713 0 1801900 -596.93715 -596.93715 -0.14961981 -0.61570885 0.24165807 -0.074808652 -596.93715 0 1802000 -596.93715 -596.93715 2.6391497 3.5717505 8.0758128 -3.7301142 -596.93715 0 1802100 -596.93715 -596.93715 0.4468091 0.064756983 -0.38119058 1.6568609 -596.93715 0 1802200 -596.93715 -596.93715 -0.28566064 -0.26733618 -0.061716431 -0.52792931 -596.93715 0 1802300 -596.93715 -596.93715 -0.033526416 -0.21232365 -0.11934584 0.23109024 -596.93715 0 1802400 -596.93715 -596.93715 0.019785986 0.0094071165 0.021951873 0.027998969 -596.93715 0 1802500 -596.93715 -596.93715 0.0094050832 0.0071810985 0.0081293923 0.012904759 -596.93715 0 1802600 -596.93715 -596.93715 0.0030868668 0.0013383079 0.0034446939 0.0044775987 -596.93715 0 1802700 -596.93715 -596.93715 0.00016027073 -0.0004909326 -0.00023754547 0.0012092902 -596.93715 0 1802793 -596.93715 -596.93715 -2.1949246e-07 -4.0592896e-07 7.3669758e-08 -3.2621817e-07 -596.93715 0 Loop time of 2.96286 on 1 procs for 1216 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.894383265 -596.937147158 -596.937147158 Force two-norm initial, final = 5.86546 9.07279e-10 Force max component initial, final = 5.70381 6.8911e-10 Final line search alpha, max atom move = 1 6.8911e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3444 | 2.3444 | 2.3444 | 0.0 | 79.13 Neigh | 0.29353 | 0.29353 | 0.29353 | 0.0 | 9.91 Comm | 0.082871 | 0.082871 | 0.082871 | 0.0 | 2.80 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.01 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.05 Other | | 0.2402 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 244 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802793 -597.324 -597.324 -1197.0078 1.2282824 29.633663 -3621.8852 -597.324 0 1802800 -597.359 -597.359 -449.9241 -1773.6911 72.138879 351.77991 -597.359 0 1802900 -597.37409 -597.37409 -20.679717 -59.38047 137.5298 -140.18848 -597.37409 0 1803000 -597.37525 -597.37525 22.351196 -7.1066679 54.647255 19.513002 -597.37525 0 1803100 -597.37529 -597.37529 -6.3481038 -10.193024 2.4642851 -11.315572 -597.37529 0 1803200 -597.37529 -597.37529 -1.1513936 -1.6627282 -1.1892716 -0.602181 -597.37529 0 1803300 -597.37529 -597.37529 -3.6890752 -5.3033102 -3.08586 -2.6780553 -597.37529 0 1803400 -597.37529 -597.37529 -0.16727169 -0.25448693 -0.09241636 -0.1549118 -597.37529 0 1803500 -597.37529 -597.37529 -0.00030384403 -0.23270825 0.17755086 0.05424586 -597.37529 0 1803581 -597.37529 -597.37529 1.9348229e-06 3.3902642e-08 -1.9415298e-05 2.5185864e-05 -597.37529 0 Loop time of 1.50506 on 1 procs for 788 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.324001875 -597.375294917 -597.375294917 Force two-norm initial, final = 6.32955 3.04406e-07 Force max component initial, final = 6.14907 5.86471e-08 Final line search alpha, max atom move = 1 5.86471e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 67.05 Neigh | 0.30884 | 0.30884 | 0.30884 | 0.0 | 20.52 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 3.92 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.1269 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 Neighbor list builds = 266 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803581 -597.79349 -597.79349 -1282.3687 -114.40472 68.357351 -3801.0586 -597.79349 0 1803600 -597.84237 -597.84237 280.63168 -10.418757 160.55875 691.75505 -597.84237 0 1803700 -597.8513 -597.8513 26.86549 41.677356 14.753601 24.165513 -597.8513 0 1803800 -597.85153 -597.85153 -3.1355386 -3.2441904 -4.5295153 -1.63291 -597.85153 0 1803900 -597.85155 -597.85155 -1.8272776 -0.56106498 5.7749563 -10.695724 -597.85155 0 1804000 -597.85155 -597.85155 0.27298265 0.63646828 0.098638531 0.083841147 -597.85155 0 1804100 -597.85155 -597.85155 -0.01012558 -0.01350417 -0.0063658518 -0.01050672 -597.85155 0 1804200 -597.85155 -597.85155 -0.0010391196 -0.0022966397 -0.00030772798 -0.00051299106 -597.85155 0 1804300 -597.85155 -597.85155 -5.9178041e-06 -2.5343924e-05 -1.8859136e-05 2.6449648e-05 -597.85155 0 1804400 -597.85155 -597.85155 1.8777318e-08 1.3529459e-08 2.2590741e-08 2.0211755e-08 -597.85155 0 1804500 -597.85155 -597.85155 -2.9934589e-08 -4.6945237e-08 -3.1472942e-08 -1.1385588e-08 -597.85155 0 1804512 -597.85155 -597.85155 1.542458e-08 3.1062084e-08 4.3223975e-09 1.0889258e-08 -597.85155 0 Loop time of 2.18991 on 1 procs for 931 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.793494735 -597.85155309 -597.85155309 Force two-norm initial, final = 6.64819 5.7389e-11 Force max component initial, final = 6.44938 5.26648e-11 Final line search alpha, max atom move = 1 5.26648e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6785 | 1.6785 | 1.6785 | 0.0 | 76.65 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 11.47 Comm | 0.081601 | 0.081601 | 0.081601 | 0.0 | 3.73 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.05 Other | | 0.1772 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 252 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804512 -598.28414 -598.28414 -1302.4433 -252.03612 145.77862 -3801.0724 -598.28414 0 1804600 -598.3418 -598.3418 71.712098 45.544756 159.05233 10.539205 -598.3418 0 1804700 -598.34313 -598.34313 12.619515 -4.072518 55.776846 -13.845783 -598.34313 0 1804800 -598.34315 -598.34315 -1.1491229 -0.4852259 -6.589454 3.6273111 -598.34315 0 1804900 -598.34316 -598.34316 -1.3756376 2.6994217 -3.0268301 -3.7995043 -598.34316 0 1805000 -598.34316 -598.34316 -0.88517241 -1.4956504 -0.071912566 -1.0879542 -598.34316 0 1805100 -598.34316 -598.34316 -0.030077908 0.032613939 -0.2126206 0.08977294 -598.34316 0 1805200 -598.34316 -598.34316 -0.039508592 -0.2302271 0.037761915 0.073939412 -598.34316 0 1805300 -598.34316 -598.34316 0.010739983 -0.065003386 0.028823089 0.068400247 -598.34316 0 1805386 -598.34316 -598.34316 -8.2488271e-05 0.0012373174 -0.0076117451 0.0061269629 -598.34316 0 Loop time of 2.12688 on 1 procs for 874 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.284136152 -598.343159019 -598.343159019 Force two-norm initial, final = 6.66556 1.71486e-05 Force max component initial, final = 6.44535 1.28995e-05 Final line search alpha, max atom move = 1 1.28995e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 66.12 Neigh | 0.42484 | 0.42484 | 0.42484 | 0.0 | 19.97 Comm | 0.093371 | 0.093371 | 0.093371 | 0.0 | 4.39 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.2011 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 268 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805386 -598.75863 -598.75863 -1244.6657 -437.26779 250.24137 -3546.9706 -598.75863 0 1805400 -598.8001 -598.8001 132.67523 144.14794 149.15246 104.7253 -598.8001 0 1805500 -598.81003 -598.81003 -96.342569 -267.38343 -53.816953 32.17267 -598.81003 0 1805600 -598.81058 -598.81058 -0.51119937 -6.5247383 -0.8963471 5.8874872 -598.81058 0 1805700 -598.81062 -598.81062 0.9057749 -1.0187116 0.76249482 2.9735414 -598.81062 0 1805800 -598.81062 -598.81062 -0.08369893 -0.094155959 -0.057810862 -0.099129968 -598.81062 0 1805900 -598.81062 -598.81062 -0.0012105384 0.080893844 0.048328367 -0.13285383 -598.81062 0 1806000 -598.81062 -598.81062 0.125463 0.33634526 0.15076379 -0.11072005 -598.81062 0 1806100 -598.81062 -598.81062 0.0024768469 0.10163483 -0.018214413 -0.075989876 -598.81062 0 1806200 -598.81062 -598.81062 -0.0027942683 0.028123089 -0.0098854332 -0.026620461 -598.81062 0 1806300 -598.81062 -598.81062 -0.0023564178 -0.0028777025 -0.0033686611 -0.00082288976 -598.81062 0 1806342 -598.81062 -598.81062 -1.3316275e-06 1.5130823e-05 -2.5489457e-05 6.3637514e-06 -598.81062 0 Loop time of 2.03098 on 1 procs for 956 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.75862638 -598.810623453 -598.810623453 Force two-norm initial, final = 6.26322 7.02689e-08 Force max component initial, final = 6.01085 4.31706e-08 Final line search alpha, max atom move = 1 4.31706e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4485 | 1.4485 | 1.4485 | 0.0 | 71.32 Neigh | 0.33472 | 0.33472 | 0.33472 | 0.0 | 16.48 Comm | 0.084963 | 0.084963 | 0.084963 | 0.0 | 4.18 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.87 Other | | 0.1448 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 243 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806342 -599.16457 -599.16457 -1045.4893 -628.72192 412.07094 -2919.8168 -599.16457 0 1806400 -599.19844 -599.19844 253.73097 55.437542 231.65842 474.09696 -599.19844 0 1806500 -599.20001 -599.20001 -3.7506472 27.496641 7.8980728 -46.646656 -599.20001 0 1806600 -599.20008 -599.20008 -0.69103457 -1.8976094 0.67405594 -0.84955021 -599.20008 0 1806700 -599.20009 -599.20009 0.50838403 3.5626573 -0.3811499 -1.6563553 -599.20009 0 1806800 -599.20009 -599.20009 0.24724227 0.09921658 0.11396017 0.52855005 -599.20009 0 1806900 -599.20009 -599.20009 0.45074224 0.72398225 0.39996835 0.22827612 -599.20009 0 1807000 -599.20009 -599.20009 0.020371581 -0.087249854 0.077837938 0.070526658 -599.20009 0 1807041 -599.20009 -599.20009 -0.015427636 -0.08040736 0.028418156 0.0057062956 -599.20009 0 Loop time of 2.00036 on 1 procs for 699 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.164573259 -599.200087653 -599.200087653 Force two-norm initial, final = 5.26739 0.000160378 Force max component initial, final = 4.94533 0.000136127 Final line search alpha, max atom move = 1 0.000136127 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 64.93 Neigh | 0.45001 | 0.45001 | 0.45001 | 0.0 | 22.50 Comm | 0.057119 | 0.057119 | 0.057119 | 0.0 | 2.86 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.05 Other | | 0.1932 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 247 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807041 -599.44103 -599.44103 -731.70974 -822.10684 603.08144 -1976.1038 -599.44103 0 1807100 -599.45621 -599.45621 2.7837334 15.181171 23.138669 -29.96864 -599.45621 0 1807200 -599.45667 -599.45667 4.8035175 7.4500702 8.4634569 -1.5029745 -599.45667 0 1807300 -599.45668 -599.45668 0.89668463 0.71957007 1.095645 0.87483887 -599.45668 0 1807400 -599.45668 -599.45668 -0.54241262 -0.78487758 -0.20316122 -0.63919906 -599.45668 0 1807500 -599.45668 -599.45668 -0.41291354 -0.66298349 -0.47761208 -0.098145045 -599.45668 0 1807600 -599.45668 -599.45668 -0.11275954 -0.1331491 -0.071970611 -0.13315891 -599.45668 0 1807700 -599.45668 -599.45668 -0.11791947 -0.11760103 -0.14748787 -0.088669529 -599.45668 0 1807800 -599.45668 -599.45668 0.061259623 0.054491604 0.033537936 0.09574933 -599.45668 0 1807900 -599.45668 -599.45668 0.0024920872 0.022753294 -0.0064894426 -0.0087875899 -599.45668 0 1808000 -599.45668 -599.45668 0.011867442 0.0060718362 0.011304863 0.018225625 -599.45668 0 1808100 -599.45668 -599.45668 6.7783232e-05 -0.005664069 0.0064749792 -0.00060756048 -599.45668 0 1808200 -599.45668 -599.45668 2.1158337e-07 5.8410161e-06 -7.4932471e-06 2.2869811e-06 -599.45668 0 1808300 -599.45668 -599.45668 -3.0601059e-08 3.8469186e-09 -9.4077816e-08 -1.57228e-09 -599.45668 0 1808330 -599.45668 -599.45668 5.5449335e-08 1.5144809e-07 8.1274229e-09 6.7724888e-09 -599.45668 0 Loop time of 2.82533 on 1 procs for 1289 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.441028427 -599.456677688 -599.456677688 Force two-norm initial, final = 3.86348 2.57966e-10 Force max component initial, final = 3.3455 2.56355e-10 Final line search alpha, max atom move = 1 2.56355e-10 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 77.68 Neigh | 0.23433 | 0.23433 | 0.23433 | 0.0 | 8.29 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 4.18 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.06 Other | | 0.2762 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 Neighbor list builds = 195 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808330 -599.54886 -599.54886 -296.8524 -917.95918 771.04063 -743.63864 -599.54886 0 1808400 -599.55115 -599.55115 -21.230899 -92.178243 3.949252 24.536295 -599.55115 0 1808500 -599.55125 -599.55125 -1.4709083 -6.159052 8.4761643 -6.7298373 -599.55125 0 1808600 -599.55125 -599.55125 0.43722108 0.52287174 0.40356296 0.38522853 -599.55125 0 1808700 -599.55125 -599.55125 -0.1431886 -0.15794391 -0.2139218 -0.057700079 -599.55125 0 1808800 -599.55125 -599.55125 -0.0029061497 -0.0026044318 -0.001875552 -0.0042384654 -599.55125 0 1808900 -599.55125 -599.55125 9.6450988e-06 -0.0003215647 0.00017713984 0.00017336015 -599.55125 0 1808998 -599.55125 -599.55125 -3.9011657e-06 2.9588062e-07 -1.0829666e-05 -1.1697118e-06 -599.55125 0 Loop time of 1.68411 on 1 procs for 668 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.548857018 -599.551250145 -599.551250145 Force two-norm initial, final = 2.40977 2.3698e-08 Force max component initial, final = 1.55365 1.83229e-08 Final line search alpha, max atom move = 1 1.83229e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 71.11 Neigh | 0.28564 | 0.28564 | 0.28564 | 0.0 | 16.96 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 3.48 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1412 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808998 -599.49502 -599.49502 156.20114 -899.77577 916.05061 452.32857 -599.49502 0 1809000 -599.49545 -599.49545 -4.2139632 70.525122 -21.712495 -61.454517 -599.49545 0 1809100 -599.49617 -599.49617 3.4008931 -50.697583 46.473603 14.426659 -599.49617 0 1809200 -599.49618 -599.49618 0.017212086 1.4473153 -1.477182 0.081502978 -599.49618 0 1809300 -599.49618 -599.49618 0.047531864 0.1009944 0.030506035 0.011095153 -599.49618 0 1809400 -599.49618 -599.49618 0.070869273 0.15573366 -0.145807 0.20268116 -599.49618 0 1809500 -599.49618 -599.49618 -0.026108585 -0.021477788 -0.032734633 -0.024113333 -599.49618 0 1809600 -599.49618 -599.49618 0.0014904743 -0.00071985334 -0.0022081962 0.0073994724 -599.49618 0 1809700 -599.49618 -599.49618 -0.005896849 -0.013702624 -0.020037154 0.016049231 -599.49618 0 1809800 -599.49618 -599.49618 -5.9910599e-05 -1.035423e-05 -7.9103923e-05 -9.0273644e-05 -599.49618 0 1809900 -599.49618 -599.49618 -1.1943742e-08 -1.0198029e-08 -1.3232538e-08 -1.2400658e-08 -599.49618 0 1809936 -599.49618 -599.49618 4.2772876e-09 -1.4159233e-09 3.8972288e-09 1.0350557e-08 -599.49618 0 Loop time of 1.83424 on 1 procs for 938 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.495021085 -599.496177653 -599.496177653 Force two-norm initial, final = 2.31299 3.00366e-11 Force max component initial, final = 1.55025 1.7516e-11 Final line search alpha, max atom move = 1 1.7516e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 80.31 Neigh | 0.098134 | 0.098134 | 0.098134 | 0.0 | 5.35 Comm | 0.058117 | 0.058117 | 0.058117 | 0.0 | 3.17 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.07 Other | | 0.2033 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809936 -599.61996 -599.61996 -367.8375 -66.477384 -61.012916 -976.02219 -599.61996 0 1810000 -599.62366 -599.62366 -17.921847 15.767688 -18.6726 -50.860629 -599.62366 0 1810100 -599.62373 -599.62373 -12.294222 -2.1521289 -0.99931001 -33.731226 -599.62373 0 1810200 -599.62374 -599.62374 -0.3043844 -0.053689074 -0.46811596 -0.39134815 -599.62374 0 1810300 -599.62374 -599.62374 0.046672325 -0.064362062 0.15992835 0.044450686 -599.62374 0 1810400 -599.62374 -599.62374 -0.013418322 -0.02161529 0.0014016567 -0.020041333 -599.62374 0 1810500 -599.62374 -599.62374 -0.01020696 -0.055403549 0.015513067 0.0092696028 -599.62374 0 1810523 -599.62374 -599.62374 0.021139093 0.013130115 0.011748097 0.038539068 -599.62374 0 Loop time of 1.29014 on 1 procs for 587 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.619958422 -599.623742703 -599.623742703 Force two-norm initial, final = 1.71638 8.19759e-05 Force max component initial, final = 1.65183 6.52268e-05 Final line search alpha, max atom move = 1 6.52268e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9207 | 0.9207 | 0.9207 | 0.0 | 71.36 Neigh | 0.17662 | 0.17662 | 0.17662 | 0.0 | 13.69 Comm | 0.043988 | 0.043988 | 0.043988 | 0.0 | 3.41 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.1479 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 153 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810523 -599.48066 -599.48066 423.08011 -873.84502 1025.0503 1118.035 -599.48066 0 1810600 -599.48554 -599.48554 1.2257311 4.7747925 0.49328526 -1.5908845 -599.48554 0 1810700 -599.48562 -599.48562 0.80290608 -0.76987021 3.5361608 -0.35757233 -599.48562 0 1810800 -599.48562 -599.48562 -0.60679475 0.045711934 -4.1458197 2.2797236 -599.48562 0 1810900 -599.48562 -599.48562 -0.016298754 -0.035935881 -0.0021732407 -0.010787141 -599.48562 0 1811000 -599.48562 -599.48562 0.020782963 0.030491258 0.0120262 0.019831429 -599.48562 0 1811100 -599.48562 -599.48562 5.1173421e-05 0.00012942594 -3.3929993e-05 5.8024314e-05 -599.48562 0 1811183 -599.48562 -599.48562 -6.5514105e-06 1.0168998e-05 -1.0390286e-05 -1.9432943e-05 -599.48562 0 Loop time of 1.34543 on 1 procs for 660 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.480661703 -599.485623155 -599.485623155 Force two-norm initial, final = 3.0053 4.12153e-08 Force max component initial, final = 1.89193 3.28827e-08 Final line search alpha, max atom move = 1 3.28827e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 75.65 Neigh | 0.14491 | 0.14491 | 0.14491 | 0.0 | 10.77 Comm | 0.047925 | 0.047925 | 0.047925 | 0.0 | 3.56 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.07 Other | | 0.1337 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 137 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811183 -599.27904 -599.27904 638.95353 -724.79721 986.75502 1654.9028 -599.27904 0 1811200 -599.28724 -599.28724 -314.08027 70.593526 -515.67712 -497.15722 -599.28724 0 1811300 -599.28881 -599.28881 -7.0536332 -5.476265 -6.4574405 -9.2271942 -599.28881 0 1811400 -599.28884 -599.28884 1.7721605 0.35725211 1.9069751 3.0522542 -599.28884 0 1811500 -599.28884 -599.28884 -0.89650909 -1.4270665 -0.20007488 -1.0623859 -599.28884 0 1811600 -599.28884 -599.28884 -0.06519054 -0.02864196 -0.11438012 -0.052549545 -599.28884 0 1811700 -599.28884 -599.28884 -0.070320084 -0.16321165 0.013663381 -0.061411982 -599.28884 0 1811767 -599.28884 -599.28884 0.0063392294 0.016915526 0.00057113774 0.0015310248 -599.28884 0 Loop time of 1.64517 on 1 procs for 584 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.279038905 -599.288844448 -599.288844448 Force two-norm initial, final = 3.56047 3.52912e-05 Force max component initial, final = 2.80081 2.86407e-05 Final line search alpha, max atom move = 1 2.86407e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 66.44 Neigh | 0.37466 | 0.37466 | 0.37466 | 0.0 | 22.77 Comm | 0.058386 | 0.058386 | 0.058386 | 0.0 | 3.55 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.1182 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811767 -599.06775 -599.06775 665.39866 -623.17043 845.4937 1773.8727 -599.06775 0 1811800 -599.078 -599.078 -79.879961 -129.67392 32.832363 -142.79833 -599.078 0 1811900 -599.07884 -599.07884 -18.420982 78.236131 -90.09566 -43.403417 -599.07884 0 1812000 -599.07885 -599.07885 -0.37536654 2.5963497 -0.25381956 -3.4686298 -599.07885 0 1812100 -599.07885 -599.07885 -2.1910792 0.93922404 -4.5666782 -2.9457835 -599.07885 0 1812200 -599.07885 -599.07885 0.23839213 0.24969421 0.051112792 0.41436938 -599.07885 0 1812300 -599.07885 -599.07885 0.1903845 -0.014303712 0.23455696 0.35090024 -599.07885 0 1812400 -599.07885 -599.07885 0.007815747 -0.075268465 0.0755755 0.023140206 -599.07885 0 1812500 -599.07885 -599.07885 4.4120228e-06 -0.002025189 0.0003650584 0.0016733667 -599.07885 0 1812600 -599.07885 -599.07885 -7.5241822e-07 8.7152342e-06 -1.5860308e-05 4.8878191e-06 -599.07885 0 1812621 -599.07885 -599.07885 -7.7458819e-08 -3.0914882e-07 -6.318665e-08 1.3995901e-07 -599.07885 0 Loop time of 1.85834 on 1 procs for 854 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.067749041 -599.078850814 -599.078850814 Force two-norm initial, final = 3.57729 6.33211e-10 Force max component initial, final = 3.00283 5.23536e-10 Final line search alpha, max atom move = 1 5.23536e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 73.57 Neigh | 0.18514 | 0.18514 | 0.18514 | 0.0 | 9.96 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 5.47 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.06 Other | | 0.203 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812621 -598.87684 -598.87684 617.86078 -478.33991 704.26937 1627.6529 -598.87684 0 1812700 -598.88588 -598.88588 55.169476 110.95145 -5.920898 60.477876 -598.88588 0 1812800 -598.88613 -598.88613 1.8930959 1.1768191 2.8428328 1.6596358 -598.88613 0 1812900 -598.88613 -598.88613 0.39230619 1.6634499 0.57447229 -1.0610037 -598.88613 0 1813000 -598.88613 -598.88613 0.44279776 0.51857242 0.38166261 0.42815824 -598.88613 0 1813100 -598.88613 -598.88613 -0.0063283459 0.015994229 0.014678278 -0.049657545 -598.88613 0 1813200 -598.88613 -598.88613 0.008310889 -0.027192347 -0.0095204215 0.061645435 -598.88613 0 1813300 -598.88613 -598.88613 0.034846925 0.03281781 0.029854348 0.041868618 -598.88613 0 1813400 -598.88613 -598.88613 4.3406061e-05 6.1629172e-05 2.7665668e-05 4.0923343e-05 -598.88613 0 1813500 -598.88613 -598.88613 8.6421261e-07 2.5734934e-06 -5.2466992e-07 5.4381438e-07 -598.88613 0 1813560 -598.88613 -598.88613 4.7117891e-08 8.3703102e-08 -3.028443e-08 8.7935001e-08 -598.88613 0 Loop time of 1.92024 on 1 procs for 939 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.876841171 -598.886133194 -598.886133194 Force two-norm initial, final = 3.19288 2.26214e-10 Force max component initial, final = 2.75596 1.48887e-10 Final line search alpha, max atom move = 1 1.48887e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 77.84 Neigh | 0.16425 | 0.16425 | 0.16425 | 0.0 | 8.55 Comm | 0.063319 | 0.063319 | 0.063319 | 0.0 | 3.30 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.07 Other | | 0.1965 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813560 -598.72259 -598.72259 492.7125 -360.13165 520.70193 1317.5672 -598.72259 0 1813600 -598.7284 -598.7284 -5.9494312 15.065619 -42.134964 9.2210517 -598.7284 0 1813700 -598.72872 -598.72872 -1.3286378 -2.0349375 -1.0135999 -0.93737609 -598.72872 0 1813800 -598.72874 -598.72874 0.74683015 1.7327251 0.5540361 -0.046270792 -598.72874 0 1813900 -598.72874 -598.72874 1.1231898 0.64121311 1.7330294 0.99532699 -598.72874 0 1814000 -598.72874 -598.72874 -0.49884986 -0.11361797 -0.12067429 -1.2622573 -598.72874 0 1814100 -598.72874 -598.72874 0.031121621 0.02372189 0.026015727 0.043627245 -598.72874 0 1814200 -598.72874 -598.72874 -0.003053918 -0.0044512159 -0.00069584229 -0.0040146958 -598.72874 0 1814300 -598.72874 -598.72874 -5.0382557e-07 -2.401716e-07 5.8614998e-07 -1.8574551e-06 -598.72874 0 1814400 -598.72874 -598.72874 -1.5475412e-08 -1.6573535e-08 -4.146246e-09 -2.5706456e-08 -598.72874 0 1814423 -598.72874 -598.72874 -3.3891328e-08 1.3849185e-10 -5.4669061e-08 -4.7143414e-08 -598.72874 0 Loop time of 2.4693 on 1 procs for 863 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.722585592 -598.728736929 -598.728736929 Force two-norm initial, final = 2.54394 1.29331e-10 Force max component initial, final = 2.23142 9.26001e-11 Final line search alpha, max atom move = 1 9.26001e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8762 | 1.8762 | 1.8762 | 0.0 | 75.98 Neigh | 0.27913 | 0.27913 | 0.27913 | 0.0 | 11.30 Comm | 0.086951 | 0.086951 | 0.086951 | 0.0 | 3.52 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.04 Other | | 0.2258 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814423 -598.61389 -598.61389 354.43732 -239.70367 363.50401 939.51161 -598.61389 0 1814500 -598.61694 -598.61694 -6.1009281 -12.798061 -9.5654616 4.0607389 -598.61694 0 1814600 -598.61701 -598.61701 -0.47727491 -0.53140963 -0.84422205 -0.05619304 -598.61701 0 1814700 -598.61701 -598.61701 -0.312625 -0.3261363 -0.6175954 0.0058566883 -598.61701 0 1814800 -598.61701 -598.61701 0.15822833 0.066541596 0.2522752 0.15586819 -598.61701 0 1814882 -598.61701 -598.61701 -0.014056916 -0.0052838878 -0.024448525 -0.012438334 -598.61701 0 Loop time of 0.950256 on 1 procs for 459 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.613887366 -598.617011669 -598.617011669 Force two-norm initial, final = 1.80206 0.000119745 Force max component initial, final = 1.59143 4.14178e-05 Final line search alpha, max atom move = 1 4.14178e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69839 | 0.69839 | 0.69839 | 0.0 | 73.49 Neigh | 0.11546 | 0.11546 | 0.11546 | 0.0 | 12.15 Comm | 0.05287 | 0.05287 | 0.05287 | 0.0 | 5.56 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.06 Other | | 0.08287 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814882 -598.55571 -598.55571 194.32613 -121.88934 191.1648 513.70293 -598.55571 0 1814900 -598.55651 -598.55651 5.4072153 45.674035 -4.8658598 -24.58653 -598.55651 0 1815000 -598.55664 -598.55664 1.6079089 -2.0619358 0.090934118 6.7947286 -598.55664 0 1815100 -598.55665 -598.55665 -1.5924154 -2.3452646 1.4996935 -3.931675 -598.55665 0 1815200 -598.55665 -598.55665 0.21376571 0.15931803 0.24827661 0.23370247 -598.55665 0 1815300 -598.55665 -598.55665 0.029900551 -0.23556275 0.22010506 0.10515935 -598.55665 0 1815400 -598.55665 -598.55665 0.011545129 -0.011424653 0.031270284 0.014789756 -598.55665 0 1815500 -598.55665 -598.55665 -0.0032827511 0.033104954 0.005181042 -0.048134249 -598.55665 0 1815600 -598.55665 -598.55665 -0.0018790887 -0.00061646323 -0.0057420659 0.0007212629 -598.55665 0 1815700 -598.55665 -598.55665 1.5068956e-05 1.9648995e-05 1.9152421e-05 6.4054514e-06 -598.55665 0 1815800 -598.55665 -598.55665 4.6757074e-06 4.1703166e-06 3.7667542e-06 6.0900514e-06 -598.55665 0 1815810 -598.55665 -598.55665 7.3856456e-08 -5.771194e-07 3.9277482e-07 4.0591395e-07 -598.55665 0 Loop time of 2.02418 on 1 procs for 928 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.555710677 -598.556645722 -598.556645722 Force two-norm initial, final = 0.977312 1.44543e-09 Force max component initial, final = 0.870276 9.77804e-10 Final line search alpha, max atom move = 1 9.77804e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6259 | 1.6259 | 1.6259 | 0.0 | 80.32 Neigh | 0.11646 | 0.11646 | 0.11646 | 0.0 | 5.75 Comm | 0.072765 | 0.072765 | 0.072765 | 0.0 | 3.59 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.06 Other | | 0.2076 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815810 -598.54924 -598.54924 19.049254 -26.818421 21.417796 62.548387 -598.54924 0 1815900 -598.54926 -598.54926 0.12739966 0.96630862 -0.56997287 -0.014136761 -598.54926 0 1816000 -598.54926 -598.54926 -0.080667604 -0.25947255 0.027507357 -0.010037614 -598.54926 0 1816100 -598.54926 -598.54926 -0.021214228 0.039303052 -0.034127548 -0.068818188 -598.54926 0 1816200 -598.54926 -598.54926 0.0035943059 0.0072143402 0.0051212888 -0.0015527113 -598.54926 0 1816300 -598.54926 -598.54926 -0.006550803 -0.00058150997 -0.020305106 0.0012342073 -598.54926 0 1816400 -598.54926 -598.54926 -1.7540038e-05 0.00026616162 -0.00016480823 -0.00015397351 -598.54926 0 1816500 -598.54926 -598.54926 -5.2846734e-07 1.8459934e-07 -7.4997134e-06 5.729712e-06 -598.54926 0 1816555 -598.54926 -598.54926 -2.9825422e-07 -1.7691485e-07 -5.2750552e-07 -1.9034229e-07 -598.54926 0 Loop time of 1.18074 on 1 procs for 745 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.549242475 -598.549258458 -598.549258458 Force two-norm initial, final = 0.124509 1.23367e-09 Force max component initial, final = 0.105973 8.93731e-10 Final line search alpha, max atom move = 1 8.93731e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 85.42 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 1.45 Comm | 0.036597 | 0.036597 | 0.036597 | 0.0 | 3.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1175 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816555 -598.59465 -598.59465 -144.84687 79.376579 -135.74324 -378.17396 -598.59465 0 1816600 -598.59513 -598.59513 0.34267325 -7.1777008 0.95057355 7.255147 -598.59513 0 1816700 -598.59516 -598.59516 0.40070364 1.3049525 1.3534969 -1.4563385 -598.59516 0 1816800 -598.59516 -598.59516 0.2494308 0.9671023 -0.41700035 0.19819044 -598.59516 0 1816900 -598.59516 -598.59516 0.15000577 0.72138292 -0.26143955 -0.0099260743 -598.59516 0 1817000 -598.59516 -598.59516 0.20193752 0.251391 0.19808307 0.15633849 -598.59516 0 1817044 -598.59516 -598.59516 -0.022646709 0.053073466 -0.078943285 -0.042070307 -598.59516 0 Loop time of 0.873076 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.594653871 -598.595155699 -598.595155699 Force two-norm initial, final = 0.712113 0.000176656 Force max component initial, final = 0.640726 0.000133744 Final line search alpha, max atom move = 1 0.000133744 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62863 | 0.62863 | 0.62863 | 0.0 | 72.00 Neigh | 0.13127 | 0.13127 | 0.13127 | 0.0 | 15.04 Comm | 0.034622 | 0.034622 | 0.034622 | 0.0 | 3.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.08 Other | | 0.07773 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817044 -598.69073 -598.69073 -282.74459 209.6773 -284.33432 -773.57676 -598.69073 0 1817100 -598.69285 -598.69285 72.695801 115.30843 85.684746 17.094226 -598.69285 0 1817200 -598.69297 -598.69297 1.9246664 11.790944 -8.2662935 2.249349 -598.69297 0 1817300 -598.69297 -598.69297 -0.16795988 -0.12835236 -0.2015661 -0.17396119 -598.69297 0 1817400 -598.69297 -598.69297 0.70897806 0.47071198 0.89824261 0.75797961 -598.69297 0 1817500 -598.69297 -598.69297 0.070241558 0.055292365 0.08556321 0.069869097 -598.69297 0 1817600 -598.69297 -598.69297 0.0055012045 -0.017614895 -0.0047090082 0.038827517 -598.69297 0 1817689 -598.69297 -598.69297 -0.0023920394 -9.7831905e-06 -0.0057684869 -0.0013978481 -598.69297 0 Loop time of 1.24164 on 1 procs for 645 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69073295 -598.69297205 -598.69297205 Force two-norm initial, final = 1.47997 1.05887e-05 Force max component initial, final = 1.31057 9.77186e-06 Final line search alpha, max atom move = 1 9.77186e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93462 | 0.93462 | 0.93462 | 0.0 | 75.27 Neigh | 0.13283 | 0.13283 | 0.13283 | 0.0 | 10.70 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 3.27 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1326 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817689 -598.83387 -598.83387 -426.89108 303.74144 -439.34847 -1145.0662 -598.83387 0 1817700 -598.83772 -598.83772 279.92522 310.91995 790.05503 -261.19932 -598.83772 0 1817800 -598.83877 -598.83877 0.71374256 39.772036 -36.222775 -1.4080326 -598.83877 0 1817900 -598.83883 -598.83883 -1.9525937 -5.5828548 -0.28897666 0.014050395 -598.83883 0 1818000 -598.83883 -598.83883 -0.33511221 -0.585278 -0.79452617 0.37446753 -598.83883 0 1818100 -598.83883 -598.83883 -0.078331776 -0.12900996 -0.031684615 -0.074300754 -598.83883 0 1818200 -598.83883 -598.83883 0.00023821194 -0.0099195856 0.0022929319 0.0083412895 -598.83883 0 1818300 -598.83883 -598.83883 -5.5853446e-06 0.00024011787 -0.00011337019 -0.00014350371 -598.83883 0 1818400 -598.83883 -598.83883 8.9233415e-08 5.4557852e-08 1.7311866e-07 4.0023733e-08 -598.83883 0 1818405 -598.83883 -598.83883 1.1361424e-08 -4.9636399e-08 -2.6139553e-08 1.0986022e-07 -598.83883 0 Loop time of 1.7524 on 1 procs for 716 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.833870088 -598.838828458 -598.838828458 Force two-norm initial, final = 2.19791 3.17515e-09 Force max component initial, final = 1.93971 6.67146e-10 Final line search alpha, max atom move = 1 6.67146e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 78.50 Neigh | 0.17353 | 0.17353 | 0.17353 | 0.0 | 9.90 Comm | 0.069605 | 0.069605 | 0.069605 | 0.0 | 3.97 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.1323 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52271 ave 52271 max 52271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52271 Ave neighs/atom = 450.612 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818405 -599.01614 -599.01614 -531.1053 410.98546 -581.50818 -1422.7932 -599.01614 0 1818500 -599.02388 -599.02388 -14.625412 -19.678748 -22.472939 -1.7245493 -599.02388 0 1818600 -599.02403 -599.02403 3.7043553 3.287714 -3.0765322 10.901884 -599.02403 0 1818700 -599.02404 -599.02404 11.761088 15.606142 14.072391 5.6047314 -599.02404 0 1818800 -599.02404 -599.02404 3.1617248 3.3479974 1.8228216 4.3143553 -599.02404 0 1818900 -599.02404 -599.02404 -0.0095185321 -0.049312979 0.055911337 -0.035153954 -599.02404 0 1819000 -599.02404 -599.02404 -0.0033531528 -0.019646903 0.014565234 -0.0049777893 -599.02404 0 1819100 -599.02404 -599.02404 -0.00098647681 0.0027352421 -0.0084405676 0.002745895 -599.02404 0 1819200 -599.02404 -599.02404 -0.0036763004 -0.0041964708 -0.0036989963 -0.003133434 -599.02404 0 1819300 -599.02404 -599.02404 -0.00021252661 -0.00030569731 -6.787767e-05 -0.00026400483 -599.02404 0 1819361 -599.02404 -599.02404 2.3219579e-06 1.2718137e-05 1.7204499e-05 -2.2956762e-05 -599.02404 0 Loop time of 2.07241 on 1 procs for 956 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.016136362 -599.024039003 -599.024039003 Force two-norm initial, final = 2.76709 5.3863e-08 Force max component initial, final = 2.40977 3.88832e-08 Final line search alpha, max atom move = 1 3.88832e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4964 | 1.4964 | 1.4964 | 0.0 | 72.21 Neigh | 0.28928 | 0.28928 | 0.28928 | 0.0 | 13.96 Comm | 0.093734 | 0.093734 | 0.093734 | 0.0 | 4.52 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.06 Other | | 0.1914 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52279 ave 52279 max 52279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52279 Ave neighs/atom = 450.681 Neighbor list builds = 207 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819361 -599.22297 -599.22297 -603.22199 523.85618 -721.07552 -1612.4466 -599.22297 0 1819400 -599.23233 -599.23233 190.5206 240.20538 148.47891 182.87752 -599.23233 0 1819500 -599.23307 -599.23307 -5.3352783 7.442028 -11.625996 -11.821867 -599.23307 0 1819600 -599.23308 -599.23308 -4.4407044 -1.4605455 -6.9728943 -4.8886735 -599.23308 0 1819700 -599.23308 -599.23308 0.43652265 0.70947969 -0.34615225 0.9462405 -599.23308 0 1819800 -599.23308 -599.23308 -0.0069131 0.0094977846 0.014794896 -0.04503198 -599.23308 0 1819859 -599.23308 -599.23308 -0.001370708 0.012348225 -0.028808726 0.012348377 -599.23308 0 Loop time of 1.61037 on 1 procs for 498 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.222972327 -599.23307928 -599.23307928 Force two-norm initial, final = 3.1986 6.02475e-05 Force max component initial, final = 2.73042 4.87758e-05 Final line search alpha, max atom move = 1 4.87758e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 66.37 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 17.14 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 6.91 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.02517 | 0.02517 | 0.02517 | 0.0 | 1.56 Other | | 0.1288 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819859 -599.42981 -599.42981 -593.7947 644.8766 -845.20738 -1581.0533 -599.42981 0 1819900 -599.4392 -599.4392 -32.654157 72.676727 -49.789587 -120.84961 -599.4392 0 1820000 -599.43967 -599.43967 -3.4491323 -1.9154429 1.0512978 -9.4832518 -599.43967 0 1820100 -599.43972 -599.43972 -2.6138484 -1.9425694 -4.955664 -0.94331164 -599.43972 0 1820200 -599.43972 -599.43972 -0.50615153 -1.1993127 0.18158665 -0.50072859 -599.43972 0 1820300 -599.43972 -599.43972 0.70113231 0.88914013 0.84406451 0.37019229 -599.43972 0 1820400 -599.43972 -599.43972 -0.004897999 0.010121111 0.0017844686 -0.026599576 -599.43972 0 1820500 -599.43972 -599.43972 0.009551672 -0.028779924 0.0061014448 0.051333495 -599.43972 0 1820600 -599.43972 -599.43972 -0.016016576 -0.026646442 -0.049132217 0.02772893 -599.43972 0 1820700 -599.43972 -599.43972 6.4265293e-05 0.00014375114 -5.3377984e-05 0.00010242273 -599.43972 0 1820800 -599.43972 -599.43972 2.0749356e-07 4.3273101e-07 7.4563562e-07 -5.5588595e-07 -599.43972 0 1820863 -599.43972 -599.43972 -3.8473284e-07 -3.8992974e-07 -6.463749e-07 -1.1789389e-07 -599.43972 0 Loop time of 2.26491 on 1 procs for 1004 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.42980989 -599.439717673 -599.439717673 Force two-norm initial, final = 3.29982 1.29487e-09 Force max component initial, final = 2.67663 1.09418e-09 Final line search alpha, max atom move = 1 1.09418e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6023 | 1.6023 | 1.6023 | 0.0 | 70.75 Neigh | 0.31709 | 0.31709 | 0.31709 | 0.0 | 14.00 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 5.31 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.05 Other | | 0.2238 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820863 -599.59631 -599.59631 -459.4105 783.31856 -933.20174 -1228.3483 -599.59631 0 1820900 -599.60226 -599.60226 27.741804 12.396977 14.16549 56.662943 -599.60226 0 1821000 -599.60263 -599.60263 -8.8467956 -2.5034949 -27.790318 3.7534259 -599.60263 0 1821100 -599.60265 -599.60265 1.0115922 -1.1133859 3.3694667 0.77869571 -599.60265 0 1821200 -599.60265 -599.60265 0.29429458 0.3180011 1.9361802 -1.3712976 -599.60265 0 1821300 -599.60265 -599.60265 0.46413129 0.6391629 0.45664847 0.29658251 -599.60265 0 1821400 -599.60265 -599.60265 -0.059726213 -0.13113667 0.14580846 -0.19385043 -599.60265 0 1821500 -599.60265 -599.60265 -0.032484366 -0.14225954 0.027911749 0.016894689 -599.60265 0 1821545 -599.60265 -599.60265 -0.010735447 -0.0032519601 -0.039719975 0.010765595 -599.60265 0 Loop time of 1.95002 on 1 procs for 682 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.596310106 -599.602650652 -599.602650652 Force two-norm initial, final = 2.98029 9.26699e-05 Force max component initial, final = 2.07906 6.72302e-05 Final line search alpha, max atom move = 1 6.72302e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 73.13 Neigh | 0.28018 | 0.28018 | 0.28018 | 0.0 | 14.37 Comm | 0.063186 | 0.063186 | 0.063186 | 0.0 | 3.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.05 Other | | 0.1794 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52287 ave 52287 max 52287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52287 Ave neighs/atom = 450.75 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821545 -599.66786 -599.66786 -187.38873 911.83302 -961.28045 -512.71875 -599.66786 0 1821600 -599.66926 -599.66926 1.6212201 -0.56944323 0.79775687 4.6353468 -599.66926 0 1821700 -599.6693 -599.6693 0.14943755 -0.24433967 -0.15806592 0.85071825 -599.6693 0 1821800 -599.66931 -599.66931 0.27206462 -1.1495214 0.866008 1.0997073 -599.66931 0 1821900 -599.66931 -599.66931 0.089696654 0.27905642 0.35208614 -0.3620526 -599.66931 0 1822000 -599.66931 -599.66931 0.060343158 -0.022364883 0.11692132 0.086473039 -599.66931 0 1822100 -599.66931 -599.66931 0.03998571 0.04456446 0.025378276 0.050014395 -599.66931 0 1822200 -599.66931 -599.66931 0.016939751 0.021219907 -0.0093195156 0.038918862 -599.66931 0 1822300 -599.66931 -599.66931 -0.0012758028 -0.0039238259 -0.00015600997 0.00025242738 -599.66931 0 1822400 -599.66931 -599.66931 -0.00029162499 0.00061573223 -0.00055684624 -0.00093376098 -599.66931 0 1822500 -599.66931 -599.66931 -9.9524907e-07 -9.7011631e-07 -8.0007712e-07 -1.2155538e-06 -599.66931 0 1822504 -599.66931 -599.66931 -2.2710555e-06 2.911698e-06 -2.9724819e-06 -6.7523826e-06 -599.66931 0 Loop time of 2.25431 on 1 procs for 959 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.667858383 -599.669305674 -599.669305674 Force two-norm initial, final = 2.41544 1.39782e-08 Force max component initial, final = 1.62675 1.14272e-08 Final line search alpha, max atom move = 1 1.14272e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.728 | 1.728 | 1.728 | 0.0 | 76.65 Neigh | 0.1445 | 0.1445 | 0.1445 | 0.0 | 6.41 Comm | 0.092546 | 0.092546 | 0.092546 | 0.0 | 4.11 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.06 Other | | 0.2877 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822504 -599.58898 -599.58898 233.78363 991.18402 -908.77358 618.94045 -599.58898 0 1822600 -599.59081 -599.59081 -41.681615 -27.968979 -49.931259 -47.144606 -599.59081 0 1822700 -599.59082 -599.59082 0.49452187 -1.6062675 2.5602902 0.52954293 -599.59082 0 1822800 -599.59082 -599.59082 -1.4156794 -1.8323338 -3.0436572 0.62895274 -599.59082 0 1822900 -599.59082 -599.59082 -0.12352955 -0.24307313 -0.186032 0.058516466 -599.59082 0 1823000 -599.59082 -599.59082 -3.5967385e-05 -0.00015738977 0.00018443081 -0.00013494319 -599.59082 0 1823100 -599.59082 -599.59082 -6.8904367e-06 2.7432862e-05 -7.4865873e-05 2.6761701e-05 -599.59082 0 1823200 -599.59082 -599.59082 -1.7191281e-07 -3.2967297e-07 -4.5215157e-07 2.6608611e-07 -599.59082 0 1823270 -599.59082 -599.59082 -1.709228e-09 1.3231691e-08 5.3003777e-09 -2.3659753e-08 -599.59082 0 Loop time of 1.72091 on 1 procs for 766 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.58898421 -599.590816992 -599.590816992 Force two-norm initial, final = 2.52073 1.03698e-10 Force max component initial, final = 1.67724 4.00351e-11 Final line search alpha, max atom move = 1 4.00351e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3267 | 1.3267 | 1.3267 | 0.0 | 77.09 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 9.83 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 2.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1732 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 121 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823270 -599.33261 -599.33261 748.39445 989.30408 -769.56731 2025.4466 -599.33261 0 1823300 -599.34618 -599.34618 -58.199583 139.52917 -335.44211 21.314186 -599.34618 0 1823400 -599.34743 -599.34743 -2.0723075 -2.9583379 -8.0321089 4.7735244 -599.34743 0 1823500 -599.34746 -599.34746 0.061670854 -0.78340871 0.27351896 0.69490231 -599.34746 0 1823600 -599.34747 -599.34747 0.019370947 -0.16843023 1.4116112 -1.1850681 -599.34747 0 1823700 -599.34747 -599.34747 0.57970463 0.38931845 0.71258063 0.63721482 -599.34747 0 1823800 -599.34747 -599.34747 0.22643768 0.3073516 0.1018232 0.27013823 -599.34747 0 1823900 -599.34747 -599.34747 0.37178266 -0.086481533 0.49317361 0.70865589 -599.34747 0 1824000 -599.34747 -599.34747 0.23864524 0.60006767 0.5719741 -0.45610605 -599.34747 0 1824100 -599.34747 -599.34747 -0.17045288 -0.07333114 -0.26782935 -0.17019816 -599.34747 0 1824200 -599.34747 -599.34747 0.055956414 0.021371948 0.072441952 0.074055342 -599.34747 0 1824300 -599.34747 -599.34747 -0.0020653333 -0.013031206 -0.025340124 0.03217533 -599.34747 0 1824400 -599.34747 -599.34747 -0.00089050604 -0.00040484889 -0.0015777062 -0.00068896301 -599.34747 0 1824417 -599.34747 -599.34747 0.00040226293 -0.0022352456 0.00069645499 0.0027455794 -599.34747 0 Loop time of 2.31568 on 1 procs for 1147 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.332607412 -599.347465705 -599.347465705 Force two-norm initial, final = 4.13423 6.13473e-06 Force max component initial, final = 3.42766 4.64596e-06 Final line search alpha, max atom move = 1 4.64596e-06 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6896 | 1.6896 | 1.6896 | 0.0 | 72.96 Neigh | 0.30451 | 0.30451 | 0.30451 | 0.0 | 13.15 Comm | 0.075604 | 0.075604 | 0.075604 | 0.0 | 3.26 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.02 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.06 Other | | 0.2441 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824417 -598.92427 -598.92427 1237.0949 874.90609 -578.94827 3415.3269 -598.92427 0 1824500 -598.96235 -598.96235 -121.79642 -239.99367 -53.682976 -71.712622 -598.96235 0 1824600 -598.96283 -598.96283 19.451213 15.404799 26.960583 15.988255 -598.96283 0 1824700 -598.96284 -598.96284 -0.55269651 0.16647321 7.0566959 -8.8812586 -598.96284 0 1824800 -598.96284 -598.96284 -0.1145423 -0.090788066 -0.090261032 -0.1625778 -598.96284 0 1824900 -598.96284 -598.96284 0.2191633 0.0072460174 0.43694696 0.21329692 -598.96284 0 1825000 -598.96284 -598.96284 -0.024992405 -0.099900168 0.053083192 -0.028160239 -598.96284 0 1825011 -598.96284 -598.96284 0.052380292 -0.026310225 0.091102642 0.09234846 -598.96284 0 Loop time of 1.37855 on 1 procs for 594 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.924270975 -598.96284314 -598.96284314 Force two-norm initial, final = 6.23706 0.000276068 Force max component initial, final = 5.78121 0.000156302 Final line search alpha, max atom move = 1 0.000156302 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88856 | 0.88856 | 0.88856 | 0.0 | 64.46 Neigh | 0.29332 | 0.29332 | 0.29332 | 0.0 | 21.28 Comm | 0.046933 | 0.046933 | 0.046933 | 0.0 | 3.40 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1487 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 180 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825011 -598.42968 -598.42968 1560.9551 662.98888 -393.25377 4413.1302 -598.42968 0 1825100 -598.49002 -598.49002 -131.5582 -312.59251 -186.03038 103.94829 -598.49002 0 1825200 -598.49057 -598.49057 2.7546927 1.9715257 7.1717236 -0.87917124 -598.49057 0 1825300 -598.49058 -598.49058 1.3889845 1.4294635 1.3210518 1.4164382 -598.49058 0 1825400 -598.49059 -598.49059 -0.2555706 -0.36301527 0.23126908 -0.63496561 -598.49059 0 1825500 -598.49059 -598.49059 0.73252706 0.95789259 1.0954339 0.14425472 -598.49059 0 1825600 -598.49059 -598.49059 0.21627969 0.079551545 -0.21668334 0.78597085 -598.49059 0 1825700 -598.49059 -598.49059 0.34069291 0.36410946 0.7812962 -0.12332694 -598.49059 0 1825800 -598.49059 -598.49059 -0.17227514 -0.15654383 -0.21022981 -0.15005176 -598.49059 0 1825900 -598.49059 -598.49059 0.11748293 0.053821246 0.13504918 0.16357837 -598.49059 0 1826000 -598.49059 -598.49059 -0.15138399 -0.30509416 -0.09539104 -0.053666765 -598.49059 0 1826100 -598.49059 -598.49059 -0.007426671 -0.073865695 -0.052503463 0.10408915 -598.49059 0 1826200 -598.49059 -598.49059 -5.9158835e-05 0.00083524284 -0.00010651503 -0.00090620432 -598.49059 0 1826272 -598.49059 -598.49059 -3.676338e-06 -1.4884842e-06 -5.6710866e-06 -3.8694432e-06 -598.49059 0 Loop time of 2.88999 on 1 procs for 1261 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.429680596 -598.490586011 -598.490586011 Force two-norm initial, final = 7.83254 1.78239e-08 Force max component initial, final = 7.47336 9.60935e-09 Final line search alpha, max atom move = 1 9.60935e-09 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0958 | 2.0958 | 2.0958 | 0.0 | 72.52 Neigh | 0.36033 | 0.36033 | 0.36033 | 0.0 | 12.47 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 4.53 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.06 Other | | 0.301 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 199 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826272 -597.91482 -597.91482 1697.7101 434.79651 -241.15572 4899.4894 -597.91482 0 1826300 -597.97987 -597.97987 101.01476 206.92379 108.23232 -12.111809 -597.97987 0 1826400 -597.98623 -597.98623 -87.967759 -71.425562 -70.271885 -122.20583 -597.98623 0 1826500 -597.98694 -597.98694 -9.7294395 8.954692 -23.663923 -14.479088 -597.98694 0 1826600 -597.98695 -597.98695 -2.0016241 -6.4141047 -0.23796307 0.64719556 -597.98695 0 1826700 -597.98695 -597.98695 -0.29145394 0.059042288 -0.71265608 -0.22074802 -597.98695 0 1826800 -597.98695 -597.98695 0.0079662656 0.016279079 0.014814886 -0.0071951678 -597.98695 0 1826900 -597.98695 -597.98695 0.0020367844 0.0011871421 0.010801853 -0.005878642 -597.98695 0 1826910 -597.98695 -597.98695 0.006016772 0.0035388816 0.006316866 0.0081945683 -597.98695 0 Loop time of 1.25829 on 1 procs for 638 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.914819108 -597.986948482 -597.986948482 Force two-norm initial, final = 8.6131 2.26775e-05 Force max component initial, final = 8.30151 1.38832e-05 Final line search alpha, max atom move = 1 1.38832e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8407 | 0.8407 | 0.8407 | 0.0 | 66.81 Neigh | 0.27657 | 0.27657 | 0.27657 | 0.0 | 21.98 Comm | 0.047971 | 0.047971 | 0.047971 | 0.0 | 3.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.09219 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 250 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826910 -597.42222 -597.42222 1671.0026 194.39027 -134.67979 4953.2973 -597.42222 0 1827000 -597.49302 -597.49302 93.810997 197.08489 -102.45578 186.80388 -597.49302 0 1827100 -597.49443 -597.49443 10.170868 -4.7294051 23.037527 12.204482 -597.49443 0 1827200 -597.49445 -597.49445 -1.494874 -0.035479092 -4.4245152 -0.024627686 -597.49445 0 1827300 -597.49445 -597.49445 -0.13282417 0.39163322 0.44842707 -1.2385328 -597.49445 0 1827400 -597.49445 -597.49445 0.52894385 1.0379071 0.18188495 0.36703956 -597.49445 0 1827500 -597.49445 -597.49445 -0.098791984 0.18663255 -0.1070291 -0.37597941 -597.49445 0 1827600 -597.49445 -597.49445 -0.26974897 -0.36847752 0.17981863 -0.62058801 -597.49445 0 1827700 -597.49445 -597.49445 0.032925147 -0.0090897382 0.038658797 0.069206382 -597.49445 0 1827711 -597.49445 -597.49445 -0.0054395732 -0.039529073 -0.00041219557 0.023622549 -597.49445 0 Loop time of 2.05111 on 1 procs for 801 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.422219055 -597.494451548 -597.494451548 Force two-norm initial, final = 8.67242 8.58379e-05 Force max component initial, final = 8.3978 6.70681e-05 Final line search alpha, max atom move = 1 6.70681e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 74.58 Neigh | 0.30345 | 0.30345 | 0.30345 | 0.0 | 14.79 Comm | 0.05337 | 0.05337 | 0.05337 | 0.0 | 2.60 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.017208 | 0.017208 | 0.017208 | 0.0 | 0.84 Other | | 0.147 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 175 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827711 -596.97405 -596.97405 1551.6733 17.40666 -68.178831 4705.7922 -596.97405 0 1827800 -597.03714 -597.03714 -4.3245442 -47.938307 0.34213622 34.622539 -597.03714 0 1827900 -597.03825 -597.03825 -12.937896 -32.289789 8.3199509 -14.843849 -597.03825 0 1828000 -597.03827 -597.03827 -2.0272213 -17.076263 5.7276463 5.2669533 -597.03827 0 1828100 -597.03827 -597.03827 -0.32993233 0.22284816 -2.0076226 0.7949775 -597.03827 0 1828200 -597.03827 -597.03827 -0.10480103 0.016867625 -0.029906843 -0.30136386 -597.03827 0 1828300 -597.03827 -597.03827 0.037244764 -0.21439484 0.16044451 0.16568462 -597.03827 0 1828400 -597.03827 -597.03827 0.19536462 0.080358759 0.1622785 0.34345659 -597.03827 0 1828500 -597.03827 -597.03827 0.0016806865 0.0017535031 0.0021326698 0.0011558867 -597.03827 0 1828600 -597.03827 -597.03827 0.00024611182 0.00023493978 0.00024113087 0.00026226481 -597.03827 0 1828700 -597.03827 -597.03827 1.03214e-05 1.0788302e-05 1.1902119e-05 8.273778e-06 -597.03827 0 1828758 -597.03827 -597.03827 1.1794044e-07 1.5611884e-07 6.4941516e-08 1.3276096e-07 -597.03827 0 Loop time of 2.41587 on 1 procs for 1047 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.974052793 -597.038270731 -597.038270731 Force two-norm initial, final = 8.22882 5.37061e-10 Force max component initial, final = 7.98327 2.65044e-10 Final line search alpha, max atom move = 1 2.65044e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 77.15 Neigh | 0.26552 | 0.26552 | 0.26552 | 0.0 | 10.99 Comm | 0.086776 | 0.086776 | 0.086776 | 0.0 | 3.59 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.06 Other | | 0.198 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 223 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828758 -596.57754 -596.57754 1405.6938 -68.468849 -27.628645 4313.1789 -596.57754 0 1828800 -596.62793 -596.62793 -4.4087802 18.181152 -52.403308 20.995815 -596.62793 0 1828900 -596.63086 -596.63086 -2.7759293 -6.0334243 -18.230977 15.936613 -596.63086 0 1829000 -596.63097 -596.63097 -1.3334792 -3.0290134 -1.3746235 0.40319949 -596.63097 0 1829100 -596.63098 -596.63098 -0.99097435 1.8287111 -5.2905543 0.48892017 -596.63098 0 1829200 -596.63098 -596.63098 -0.029194053 -0.30509235 0.33755463 -0.12004444 -596.63098 0 1829300 -596.63098 -596.63098 0.11396451 0.10673298 -0.066315238 0.3014758 -596.63098 0 1829400 -596.63098 -596.63098 -0.07159973 0.12474239 -0.16137889 -0.17816269 -596.63098 0 1829500 -596.63098 -596.63098 0.01934218 0.01612863 -0.08180466 0.12370257 -596.63098 0 1829600 -596.63098 -596.63098 -0.053048536 0.0019758669 -0.034652916 -0.12646856 -596.63098 0 1829611 -596.63098 -596.63098 -0.022736671 -0.045838235 0.01264967 -0.035021449 -596.63098 0 Loop time of 1.63322 on 1 procs for 853 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.577535145 -596.630983379 -596.630983379 Force two-norm initial, final = 7.53868 0.000128418 Force max component initial, final = 7.3217 7.78635e-05 Final line search alpha, max atom move = 1 7.78635e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 76.63 Neigh | 0.18821 | 0.18821 | 0.18821 | 0.0 | 11.52 Comm | 0.067474 | 0.067474 | 0.067474 | 0.0 | 4.13 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.1247 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 195 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829611 -596.2355 -596.2355 1237.9142 -119.96369 -4.8961307 3838.6024 -596.2355 0 1829700 -596.27646 -596.27646 97.621956 -121.80511 281.05715 133.61382 -596.27646 0 1829800 -596.27749 -596.27749 5.9060236 8.0374825 1.2769019 8.4036865 -596.27749 0 1829900 -596.2775 -596.2775 -2.1223261 -1.9373659 -2.6128288 -1.8167836 -596.2775 0 1830000 -596.2775 -596.2775 -8.9771396 -10.61476 -13.880284 -2.4363753 -596.2775 0 1830100 -596.2775 -596.2775 -0.050091482 0.12409584 0.11963076 -0.39400105 -596.2775 0 1830200 -596.2775 -596.2775 0.27072929 0.28116703 0.65799811 -0.12697728 -596.2775 0 1830300 -596.2775 -596.2775 0.026717474 -0.32562709 0.64130122 -0.23552171 -596.2775 0 1830400 -596.2775 -596.2775 0.23383754 0.19169446 0.36674534 0.14307283 -596.2775 0 1830500 -596.2775 -596.2775 0.070250963 0.063715301 0.08580563 0.061231958 -596.2775 0 1830600 -596.2775 -596.2775 0.010438604 0.011970638 0.012476718 0.0068684542 -596.2775 0 1830700 -596.2775 -596.2775 -0.00029147076 -0.0009291789 -0.00011579126 0.00017055788 -596.2775 0 1830800 -596.2775 -596.2775 7.4579915e-07 -5.5740783e-06 6.3790515e-06 1.4324242e-06 -596.2775 0 1830889 -596.2775 -596.2775 -5.4455324e-08 -1.5175386e-08 -1.2117164e-07 -2.7018946e-08 -596.2775 0 Loop time of 2.91472 on 1 procs for 1278 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.235504327 -596.277501919 -596.277501919 Force two-norm initial, final = 6.70746 2.17981e-10 Force max component initial, final = 6.5199 2.05909e-10 Final line search alpha, max atom move = 1 2.05909e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2391 | 2.2391 | 2.2391 | 0.0 | 76.82 Neigh | 0.22278 | 0.22278 | 0.22278 | 0.0 | 7.64 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 3.46 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.06 Other | | 0.3498 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830889 -595.94638 -595.94638 1035.4076 -170.13429 1.2824492 3275.0748 -595.94638 0 1830900 -595.97143 -595.97143 -117.50541 -36.472314 8.9816797 -325.02561 -595.97143 0 1831000 -595.97721 -595.97721 4.1295627 -31.377517 31.745061 12.021145 -595.97721 0 1831100 -595.97746 -595.97746 6.1984612 5.1535924 9.1787307 4.2630607 -595.97746 0 1831200 -595.97747 -595.97747 0.88182762 0.82531245 2.0263799 -0.20620953 -595.97747 0 1831300 -595.97747 -595.97747 0.057296091 0.38813317 0.19719392 -0.41343882 -595.97747 0 1831400 -595.97747 -595.97747 -0.023330066 -0.041741001 -0.006610914 -0.021638283 -595.97747 0 1831500 -595.97747 -595.97747 0.00089871531 0.0083905374 0.0065597376 -0.012254129 -595.97747 0 1831600 -595.97747 -595.97747 0.0029114457 0.010464968 -7.8752051e-05 -0.0016518783 -595.97747 0 1831700 -595.97747 -595.97747 0.03324852 0.029209726 0.029484387 0.041051446 -595.97747 0 1831716 -595.97747 -595.97747 0.0040115719 0.0083004077 0.013088333 -0.0093540247 -595.97747 0 Loop time of 1.66581 on 1 procs for 827 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.946380221 -595.977466285 -595.977466285 Force two-norm initial, final = 5.72825 3.11426e-05 Force max component initial, final = 5.5657 2.22517e-05 Final line search alpha, max atom move = 1 2.22517e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 73.90 Neigh | 0.21585 | 0.21585 | 0.21585 | 0.0 | 12.96 Comm | 0.061313 | 0.061313 | 0.061313 | 0.0 | 3.68 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.07 Other | | 0.1562 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831716 -595.7068 -595.7068 850.21979 -187.65662 5.0953154 2733.2207 -595.7068 0 1831800 -595.72852 -595.72852 41.616144 17.376075 80.451116 27.021241 -595.72852 0 1831900 -595.72871 -595.72871 -8.0360537 -21.074268 3.9797542 -7.013647 -595.72871 0 1832000 -595.72872 -595.72872 -0.12360403 -0.52015458 -0.10022169 0.24956418 -595.72872 0 1832100 -595.72872 -595.72872 -1.3337325 -1.3311872 -1.4607761 -1.2092342 -595.72872 0 1832200 -595.72872 -595.72872 -0.35973551 -0.46055183 -0.18516737 -0.43348734 -595.72872 0 1832300 -595.72872 -595.72872 0.057090865 0.14981208 0.0023156972 0.019144821 -595.72872 0 1832400 -595.72872 -595.72872 0.03758562 0.018475324 -0.037288922 0.13157046 -595.72872 0 1832500 -595.72872 -595.72872 -0.00021735488 0.00087646351 -6.259787e-05 -0.0014659303 -595.72872 0 1832600 -595.72872 -595.72872 -4.9914108e-05 -0.00038853739 -0.00016403079 0.00040282586 -595.72872 0 1832642 -595.72872 -595.72872 -3.6014142e-06 -1.0702606e-06 -4.1323802e-06 -5.6016019e-06 -595.72872 0 Loop time of 2.07741 on 1 procs for 926 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.70680097 -595.728720524 -595.728720524 Force two-norm initial, final = 4.78464 4.14403e-08 Force max component initial, final = 4.64703 1.0306e-08 Final line search alpha, max atom move = 1 1.0306e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5639 | 1.5639 | 1.5639 | 0.0 | 75.28 Neigh | 0.26055 | 0.26055 | 0.26055 | 0.0 | 12.54 Comm | 0.069463 | 0.069463 | 0.069463 | 0.0 | 3.34 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.06 Other | | 0.1819 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832642 -595.51429 -595.51429 676.3076 -184.52807 10.497718 2202.9531 -595.51429 0 1832700 -595.5282 -595.5282 47.469269 283.81828 52.243157 -193.65363 -595.5282 0 1832800 -595.52871 -595.52871 -1.7297853 -1.1299018 -1.0382358 -3.0212183 -595.52871 0 1832900 -595.52871 -595.52871 -0.016555599 -0.01236205 0.1591505 -0.19645524 -595.52871 0 1833000 -595.52871 -595.52871 -0.21521706 0.11190351 -1.4167391 0.6591844 -595.52871 0 1833100 -595.52871 -595.52871 0.90691764 0.91556139 1.4313752 0.37381635 -595.52871 0 1833200 -595.52871 -595.52871 -0.086183171 0.096138829 -0.2780167 -0.076671639 -595.52871 0 1833298 -595.52871 -595.52871 -0.095716544 -0.027923366 -0.094806389 -0.16441988 -595.52871 0 Loop time of 1.97815 on 1 procs for 656 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.514286515 -595.528714693 -595.528714693 Force two-norm initial, final = 3.8605 0.000400119 Force max component initial, final = 3.74695 0.000279658 Final line search alpha, max atom move = 1 0.000279658 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 71.78 Neigh | 0.32298 | 0.32298 | 0.32298 | 0.0 | 16.33 Comm | 0.08931 | 0.08931 | 0.08931 | 0.0 | 4.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.1449 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833298 -595.36617 -595.36617 531.73748 -131.75199 23.526304 1703.4381 -595.36617 0 1833300 -595.36672 -595.36672 14.220072 135.19263 125.82893 -218.36134 -595.36672 0 1833400 -595.37485 -595.37485 -12.095643 -13.043543 -16.899945 -6.34344 -595.37485 0 1833500 -595.37488 -595.37488 -12.076773 -14.78348 -15.101365 -6.345473 -595.37488 0 1833600 -595.37489 -595.37489 -0.044034994 0.031362537 -0.21184632 0.048378798 -595.37489 0 1833700 -595.37489 -595.37489 -0.62579642 -0.26081389 -1.1403004 -0.47627495 -595.37489 0 1833790 -595.37489 -595.37489 -0.0016034984 3.6572046e-05 -0.0076140232 0.0027669558 -595.37489 0 Loop time of 0.966467 on 1 procs for 492 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.366166169 -595.374885758 -595.374885758 Force two-norm initial, final = 2.9833 2.11152e-05 Force max component initial, final = 2.89828 1.29577e-05 Final line search alpha, max atom move = 1 1.29577e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71107 | 0.71107 | 0.71107 | 0.0 | 73.57 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 12.22 Comm | 0.045217 | 0.045217 | 0.045217 | 0.0 | 4.68 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.04 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.0911 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833790 -595.26032 -595.26032 364.77507 -108.49387 2.5951338 1200.2239 -595.26032 0 1833800 -595.26384 -595.26384 -254.57515 -36.777582 -386.38111 -340.56675 -595.26384 0 1833900 -595.26475 -595.26475 -56.591259 -60.475063 -113.12361 3.8248996 -595.26475 0 1834000 -595.26478 -595.26478 4.2130624 6.2320489 3.0782495 3.3288887 -595.26478 0 1834100 -595.26478 -595.26478 0.57383538 0.07598047 0.89993181 0.74559385 -595.26478 0 1834200 -595.26478 -595.26478 0.3609094 0.075812587 -0.055883378 1.062799 -595.26478 0 1834300 -595.26478 -595.26478 0.13406193 0.014725881 -0.053566065 0.44102597 -595.26478 0 1834400 -595.26478 -595.26478 0.032057047 0.010853725 -0.0042742011 0.089591616 -595.26478 0 1834500 -595.26478 -595.26478 0.025491679 0.008539377 0.014810279 0.053125379 -595.26478 0 1834600 -595.26478 -595.26478 2.6038923e-05 3.9838936e-05 5.5196572e-05 -1.6918741e-05 -595.26478 0 1834700 -595.26478 -595.26478 -1.982139e-07 -1.4230233e-06 7.8073125e-07 4.7650352e-08 -595.26478 0 1834762 -595.26478 -595.26478 6.1350791e-09 -1.6152854e-08 1.0760344e-08 2.3797748e-08 -595.26478 0 Loop time of 2.04617 on 1 procs for 972 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.260321788 -595.26477827 -595.26477827 Force two-norm initial, final = 2.10485 5.97755e-11 Force max component initial, final = 2.04263 4.05009e-11 Final line search alpha, max atom move = 1 4.05009e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.645 | 1.645 | 1.645 | 0.0 | 80.39 Neigh | 0.15336 | 0.15336 | 0.15336 | 0.0 | 7.50 Comm | 0.069417 | 0.069417 | 0.069417 | 0.0 | 3.39 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.177 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834762 -595.19547 -595.19547 213.41493 -76.827855 -8.5283677 725.601 -595.19547 0 1834800 -595.19703 -595.19703 16.095821 4.7757936 -86.511215 130.02288 -595.19703 0 1834900 -595.19714 -595.19714 -1.5870375 -1.4644682 -4.5290608 1.2324166 -595.19714 0 1835000 -595.19714 -595.19714 0.12061664 -0.12270539 0.39571639 0.08883892 -595.19714 0 1835100 -595.19714 -595.19714 0.054091448 0.041423739 0.082481941 0.038368664 -595.19714 0 1835200 -595.19714 -595.19714 -0.072926679 -0.10196026 0.099351677 -0.21617146 -595.19714 0 1835300 -595.19714 -595.19714 -0.00051157797 -0.00045777821 -0.00079320737 -0.00028374833 -595.19714 0 1835400 -595.19714 -595.19714 8.437582e-08 -2.7938021e-06 5.7536524e-07 2.4715643e-06 -595.19714 0 1835464 -595.19714 -595.19714 -3.1818126e-07 -3.0441286e-07 -3.0632532e-07 -3.438056e-07 -595.19714 0 Loop time of 1.80195 on 1 procs for 702 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.195466133 -595.197143277 -595.197143277 Force two-norm initial, final = 1.27501 1.16658e-09 Force max component initial, final = 1.23511 5.85221e-10 Final line search alpha, max atom move = 1 5.85221e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 77.58 Neigh | 0.1315 | 0.1315 | 0.1315 | 0.0 | 7.30 Comm | 0.088728 | 0.088728 | 0.088728 | 0.0 | 4.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.1828 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835464 -595.17045 -595.17045 93.996573 -6.278179 -4.4509868 292.71888 -595.17045 0 1835500 -595.1707 -595.1707 -2.1936501 -4.6191554 -19.964974 18.00318 -595.1707 0 1835600 -595.17071 -595.17071 -11.334056 8.2900006 -13.426686 -28.865483 -595.17071 0 1835700 -595.17072 -595.17072 0.010755134 0.4122295 -0.70139827 0.32143417 -595.17072 0 1835800 -595.17072 -595.17072 -0.065980662 -0.15964729 0.025925891 -0.064220586 -595.17072 0 1835900 -595.17072 -595.17072 -0.034172276 -0.0031406617 -0.053684925 -0.045691241 -595.17072 0 1836000 -595.17072 -595.17072 -0.0054135562 -0.010068839 -0.024032019 0.017860189 -595.17072 0 1836100 -595.17072 -595.17072 -0.014874151 -0.033673873 0.013611328 -0.024559907 -595.17072 0 1836200 -595.17072 -595.17072 6.7055242e-05 9.5846792e-06 0.00012794688 6.3634167e-05 -595.17072 0 1836300 -595.17072 -595.17072 5.2095251e-07 8.7857312e-07 1.09937e-06 -4.1508562e-07 -595.17072 0 1836303 -595.17072 -595.17072 -1.9443638e-06 -4.1229301e-06 6.5227998e-07 -2.3624414e-06 -595.17072 0 Loop time of 1.58541 on 1 procs for 839 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.170448837 -595.170715823 -595.170715823 Force two-norm initial, final = 0.511026 9.76005e-09 Force max component initial, final = 0.498318 7.0191e-09 Final line search alpha, max atom move = 1 7.0191e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 80.66 Neigh | 0.11575 | 0.11575 | 0.11575 | 0.0 | 7.30 Comm | 0.052713 | 0.052713 | 0.052713 | 0.0 | 3.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.07 Other | | 0.1368 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836303 -595.18483 -595.18483 -46.440839 12.708904 -0.66464169 -151.36678 -595.18483 0 1836400 -595.1849 -595.1849 -3.9625398 3.2042457 -3.4274553 -11.66441 -595.1849 0 1836500 -595.1849 -595.1849 0.92417968 1.5632384 -0.062184376 1.271485 -595.1849 0 1836600 -595.1849 -595.1849 -0.31168668 0.34906069 -0.66592211 -0.61819861 -595.1849 0 1836700 -595.1849 -595.1849 -0.004193851 0.002389352 -0.00089879964 -0.014072105 -595.1849 0 1836800 -595.1849 -595.1849 -0.013084959 -0.010345022 -0.012134045 -0.016775811 -595.1849 0 1836878 -595.1849 -595.1849 -0.00017868922 -0.00038567513 -0.00019084722 4.0454679e-05 -595.1849 0 Loop time of 1.73847 on 1 procs for 575 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.184825715 -595.184899254 -595.184899254 Force two-norm initial, final = 0.265172 9.05344e-07 Force max component initial, final = 0.257696 6.56579e-07 Final line search alpha, max atom move = 1 6.56579e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2557 | 1.2557 | 1.2557 | 0.0 | 72.23 Neigh | 0.24697 | 0.24697 | 0.24697 | 0.0 | 14.21 Comm | 0.051739 | 0.051739 | 0.051739 | 0.0 | 2.98 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.04 Other | | 0.1832 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836878 -595.23856 -595.23856 -174.99711 47.166401 -3.7478654 -568.40986 -595.23856 0 1836900 -595.2395 -595.2395 -9.3402683 94.276046 41.106838 -163.40369 -595.2395 0 1837000 -595.23964 -595.23964 -7.632528 -41.835021 2.1071951 16.830242 -595.23964 0 1837100 -595.23964 -595.23964 -0.81633225 -0.78488993 -0.55011957 -1.1139872 -595.23964 0 1837200 -595.23964 -595.23964 -0.1637673 -0.086242158 -0.19973831 -0.20532143 -595.23964 0 1837300 -595.23964 -595.23964 -0.036807316 -0.061132523 -0.050539517 0.001250093 -595.23964 0 1837304 -595.23964 -595.23964 -0.089959814 -0.020368859 -0.16035757 -0.089153017 -595.23964 0 Loop time of 0.831468 on 1 procs for 426 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.238557097 -595.239644744 -595.239644744 Force two-norm initial, final = 0.996725 0.00031898 Force max component initial, final = 0.96767 0.000272972 Final line search alpha, max atom move = 1 0.000272972 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57249 | 0.57249 | 0.57249 | 0.0 | 68.85 Neigh | 0.12829 | 0.12829 | 0.12829 | 0.0 | 15.43 Comm | 0.030477 | 0.030477 | 0.030477 | 0.0 | 3.67 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.05 Other | | 0.09962 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51751 ave 51751 max 51751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51751 Ave neighs/atom = 446.129 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837304 -595.33304 -595.33304 -311.14823 81.357598 -10.567232 -1004.2351 -595.33304 0 1837400 -595.33636 -595.33636 2.3846331 3.3670986 3.3093382 0.47746237 -595.33636 0 1837500 -595.33639 -595.33639 -4.0470342 0.1018608 -6.0860029 -6.1569606 -595.33639 0 1837600 -595.33639 -595.33639 -0.82343234 -1.188492 -1.9757482 0.69394316 -595.33639 0 1837700 -595.33639 -595.33639 0.9437947 -1.8785323 2.2928181 2.4170982 -595.33639 0 1837800 -595.33639 -595.33639 -0.051541914 0.068383839 -0.12582612 -0.097183464 -595.33639 0 1837900 -595.33639 -595.33639 -0.063073854 0.0012984354 -0.030040913 -0.16047908 -595.33639 0 1838000 -595.33639 -595.33639 0.019935458 -0.0042748251 0.015130752 0.048950446 -595.33639 0 1838100 -595.33639 -595.33639 0.00071622779 -0.0003679048 0.00041223224 0.0021043559 -595.33639 0 1838161 -595.33639 -595.33639 -2.4275571e-05 -5.7292525e-06 -4.0873999e-05 -2.6223462e-05 -595.33639 0 Loop time of 1.53876 on 1 procs for 857 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.333037604 -595.336390863 -595.336390863 Force two-norm initial, final = 1.75877 8.98625e-08 Force max component initial, final = 1.70947 6.95676e-08 Final line search alpha, max atom move = 1 6.95676e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 75.43 Neigh | 0.17995 | 0.17995 | 0.17995 | 0.0 | 11.69 Comm | 0.054829 | 0.054829 | 0.054829 | 0.0 | 3.56 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.06 Other | | 0.1421 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838161 -595.46956 -595.46956 -432.28048 119.66667 -13.529885 -1402.9782 -595.46956 0 1838200 -595.47597 -595.47597 -14.083455 13.923502 -28.798905 -27.374963 -595.47597 0 1838300 -595.47631 -595.47631 -7.6241894 21.468577 24.144342 -68.485488 -595.47631 0 1838400 -595.47634 -595.47634 -0.04331004 -0.0023964792 0.79573011 -0.92326375 -595.47634 0 1838500 -595.47634 -595.47634 0.29395706 1.0685876 -0.37777255 0.19105611 -595.47634 0 1838600 -595.47634 -595.47634 -0.0049540148 0.12629702 0.099751889 -0.24091095 -595.47634 0 1838700 -595.47634 -595.47634 -0.024363257 -0.038789363 -0.015841732 -0.018458675 -595.47634 0 1838800 -595.47634 -595.47634 0.024098469 0.031503467 0.022513351 0.01827859 -595.47634 0 1838803 -595.47634 -595.47634 0.022997439 0.043876268 0.017626713 0.0074893343 -595.47634 0 Loop time of 1.16324 on 1 procs for 642 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.469557372 -595.476344338 -595.476344338 Force two-norm initial, final = 2.45934 8.30403e-05 Force max component initial, final = 2.38783 7.4657e-05 Final line search alpha, max atom move = 1 7.4657e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84321 | 0.84321 | 0.84321 | 0.0 | 72.49 Neigh | 0.15543 | 0.15543 | 0.15543 | 0.0 | 13.36 Comm | 0.057033 | 0.057033 | 0.057033 | 0.0 | 4.90 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.07 Other | | 0.1066 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838803 -595.65015 -595.65015 -562.662 139.36263 -6.7483595 -1820.6003 -595.65015 0 1838900 -595.66164 -595.66164 29.066234 40.553105 -1.6662235 48.31182 -595.66164 0 1839000 -595.6617 -595.6617 -2.1016421 -3.7470291 -4.9084336 2.3505365 -595.6617 0 1839100 -595.6617 -595.6617 -0.70410269 -0.64760217 0.44330649 -1.9080124 -595.6617 0 1839200 -595.6617 -595.6617 0.15313261 -0.12148587 -0.088367711 0.66925141 -595.6617 0 1839300 -595.6617 -595.6617 0.030977247 0.18359025 -0.046217022 -0.044441488 -595.6617 0 1839400 -595.6617 -595.6617 0.057872285 0.14664805 -0.001647734 0.028616535 -595.6617 0 1839500 -595.6617 -595.6617 0.024905129 0.019990008 0.067634122 -0.012908744 -595.6617 0 1839600 -595.6617 -595.6617 0.00045600094 0.0029762264 -0.0025844063 0.00097618274 -595.6617 0 1839700 -595.6617 -595.6617 0.0019129867 0.0032704068 7.9550324e-05 0.0023890029 -595.6617 0 1839800 -595.6617 -595.6617 1.0250074e-06 1.0469055e-06 -5.7631409e-06 7.7912576e-06 -595.6617 0 1839900 -595.6617 -595.6617 9.857244e-09 -8.8578426e-07 -5.6362821e-07 1.4789842e-06 -595.6617 0 1839917 -595.6617 -595.6617 3.6906966e-09 1.7415817e-07 1.6713022e-07 -3.302163e-07 -595.6617 0 Loop time of 2.21933 on 1 procs for 1114 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.650153969 -595.661704971 -595.661704971 Force two-norm initial, final = 3.18828 1.07604e-09 Force max component initial, final = 3.09788 5.61883e-10 Final line search alpha, max atom move = 1 5.61883e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7248 | 1.7248 | 1.7248 | 0.0 | 77.72 Neigh | 0.16521 | 0.16521 | 0.16521 | 0.0 | 7.44 Comm | 0.096834 | 0.096834 | 0.096834 | 0.0 | 4.36 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.06 Other | | 0.2309 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839917 -595.87727 -595.87727 -699.77957 141.13163 -12.156875 -2228.3135 -595.87727 0 1840000 -595.89459 -595.89459 0.47406625 -7.1020599 -10.873512 19.39777 -595.89459 0 1840100 -595.89491 -595.89491 -1.9779778 0.28337712 -5.0356556 -1.1816549 -595.89491 0 1840200 -595.89492 -595.89492 -1.1445091 -6.2156851 0.1794364 2.6027213 -595.89492 0 1840300 -595.89492 -595.89492 -0.022219844 -0.3445624 0.20876345 0.069139421 -595.89492 0 1840400 -595.89492 -595.89492 -0.2358964 -0.40960362 -0.53807865 0.23999306 -595.89492 0 1840500 -595.89492 -595.89492 -0.028182275 -0.043328495 -0.030089318 -0.011129012 -595.89492 0 1840600 -595.89492 -595.89492 -0.0038830518 0.00072579437 -0.0044595932 -0.0079153567 -595.89492 0 1840700 -595.89492 -595.89492 1.9615044e-06 1.3075802e-06 1.7297899e-06 2.8471432e-06 -595.89492 0 1840703 -595.89492 -595.89492 -8.0127032e-06 -6.8190092e-06 -8.184766e-06 -9.0343344e-06 -595.89492 0 Loop time of 2.12863 on 1 procs for 786 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.877266121 -595.894918603 -595.894918603 Force two-norm initial, final = 3.89886 2.39048e-08 Force max component initial, final = 3.79047 1.53678e-08 Final line search alpha, max atom move = 1 1.53678e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6503 | 1.6503 | 1.6503 | 0.0 | 77.53 Neigh | 0.19858 | 0.19858 | 0.19858 | 0.0 | 9.33 Comm | 0.080243 | 0.080243 | 0.080243 | 0.0 | 3.77 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.1982 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 Neighbor list builds = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840703 -596.15359 -596.15359 -823.53626 147.79478 0.88651482 -2619.2901 -596.15359 0 1840800 -596.17789 -596.17789 -63.628307 36.819761 -99.745949 -127.95873 -596.17789 0 1840900 -596.17859 -596.17859 4.6587131 -5.2559897 11.186285 8.045844 -596.17859 0 1841000 -596.17861 -596.17861 -0.60071764 -0.53242974 -0.69898516 -0.57073801 -596.17861 0 1841100 -596.17861 -596.17861 0.0077176528 0.097349461 -0.027454354 -0.046742149 -596.17861 0 1841200 -596.17861 -596.17861 -0.034900621 -0.078652617 0.034269868 -0.060319112 -596.17861 0 1841300 -596.17861 -596.17861 -0.0015406607 -0.0034327 -9.9807823e-05 -0.0010894744 -596.17861 0 1841400 -596.17861 -596.17861 0.0018111264 0.0025143882 -0.0023840571 0.0053030481 -596.17861 0 1841408 -596.17861 -596.17861 -7.8159954e-05 -0.00014428671 -0.00014882944 5.8636282e-05 -596.17861 0 Loop time of 1.87364 on 1 procs for 705 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.153589949 -596.178607281 -596.178607281 Force two-norm initial, final = 4.58181 2.5892e-06 Force max component initial, final = 4.45386 6.4828e-07 Final line search alpha, max atom move = 1 6.4828e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 68.10 Neigh | 0.38079 | 0.38079 | 0.38079 | 0.0 | 20.32 Comm | 0.048998 | 0.048998 | 0.048998 | 0.0 | 2.62 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.05 Other | | 0.1668 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841408 -596.48157 -596.48157 -958.0583 123.28672 2.2145301 -2999.6762 -596.48157 0 1841500 -596.51428 -596.51428 12.273492 12.946654 10.572575 13.301247 -596.51428 0 1841600 -596.51509 -596.51509 4.6602817 -2.4031487 11.508112 4.8758815 -596.51509 0 1841700 -596.51512 -596.51512 0.1326188 0.27391131 -1.2995292 1.4234743 -596.51512 0 1841800 -596.51512 -596.51512 -3.1083459 -5.3801105 -2.3194616 -1.6254656 -596.51512 0 1841900 -596.51512 -596.51512 -0.44505387 1.9075688 -0.60651006 -2.6362203 -596.51512 0 1842000 -596.51512 -596.51512 -0.011352419 -0.19856933 0.71828467 -0.5537726 -596.51512 0 1842100 -596.51512 -596.51512 0.017523952 -0.079080207 0.15984348 -0.028191413 -596.51512 0 1842200 -596.51512 -596.51512 -0.0043627209 0.0015260257 -0.0059938106 -0.0086203778 -596.51512 0 1842300 -596.51512 -596.51512 -1.6927767e-05 -2.6750432e-05 -1.5270662e-06 -2.2505802e-05 -596.51512 0 1842324 -596.51512 -596.51512 -9.2017001e-07 -1.4223411e-07 -1.097942e-06 -1.5203339e-06 -596.51512 0 Loop time of 1.9756 on 1 procs for 916 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.481565773 -596.515119383 -596.515119383 Force two-norm initial, final = 5.24418 3.28661e-09 Force max component initial, final = 5.09842 2.58407e-09 Final line search alpha, max atom move = 1 2.58407e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4317 | 1.4317 | 1.4317 | 0.0 | 72.47 Neigh | 0.31652 | 0.31652 | 0.31652 | 0.0 | 16.02 Comm | 0.06119 | 0.06119 | 0.06119 | 0.0 | 3.10 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.1647 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842324 -596.86218 -596.86218 -1101.8832 64.628015 11.726391 -3382.0041 -596.86218 0 1842400 -596.90448 -596.90448 -9.7724982 27.922436 -9.1688226 -48.071108 -596.90448 0 1842500 -596.90526 -596.90526 -3.4403573 0.99885581 -8.6777838 -2.6421439 -596.90526 0 1842600 -596.90529 -596.90529 0.17555063 -4.1167196 4.0437089 0.5996626 -596.90529 0 1842700 -596.90529 -596.90529 1.2697812 1.2238517 1.6790766 0.90641542 -596.90529 0 1842800 -596.90529 -596.90529 -0.073897449 -0.03852248 -0.013613335 -0.16955653 -596.90529 0 1842900 -596.90529 -596.90529 -0.0092030113 -0.012486712 -0.0029981173 -0.012124205 -596.90529 0 1842963 -596.90529 -596.90529 -0.0021255379 -0.00056954427 -0.0027679127 -0.0030391569 -596.90529 0 Loop time of 1.2499 on 1 procs for 639 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.86217995 -596.905290205 -596.905290205 Force two-norm initial, final = 5.90712 8.5578e-06 Force max component initial, final = 5.74534 5.16302e-06 Final line search alpha, max atom move = 1 5.16302e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84708 | 0.84708 | 0.84708 | 0.0 | 67.77 Neigh | 0.21653 | 0.21653 | 0.21653 | 0.0 | 17.32 Comm | 0.058057 | 0.058057 | 0.058057 | 0.0 | 4.64 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.07 Other | | 0.1272 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842963 -597.29417 -597.29417 -1210.8789 -12.963672 32.827816 -3652.5007 -597.29417 0 1843000 -597.34205 -597.34205 -100.951 60.342192 -455.43322 92.238043 -597.34205 0 1843100 -597.3461 -597.3461 -1.0192168 -92.050861 42.289468 46.703743 -597.3461 0 1843200 -597.34627 -597.34627 1.8409592 1.9692866 6.6597271 -3.1061361 -597.34627 0 1843300 -597.34628 -597.34628 -4.6145941 1.8011492 -12.20956 -3.4353714 -597.34628 0 1843400 -597.34628 -597.34628 -0.23869526 -0.057181346 -0.38851895 -0.27038549 -597.34628 0 1843500 -597.34628 -597.34628 -6.3763548e-05 -0.0059064696 0.0051226773 0.0005925017 -597.34628 0 1843529 -597.34628 -597.34628 -0.010644084 -0.010413101 -0.01339882 -0.0081203314 -597.34628 0 Loop time of 1.36068 on 1 procs for 566 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.294167922 -597.346283896 -597.346283896 Force two-norm initial, final = 6.38272 3.34003e-05 Force max component initial, final = 6.20133 2.27365e-05 Final line search alpha, max atom move = 1 2.27365e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90897 | 0.90897 | 0.90897 | 0.0 | 66.80 Neigh | 0.31386 | 0.31386 | 0.31386 | 0.0 | 23.07 Comm | 0.044558 | 0.044558 | 0.044558 | 0.0 | 3.27 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.09251 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 257 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843529 -597.76892 -597.76892 -1297.5383 -122.26376 77.147991 -3847.4992 -597.76892 0 1843600 -597.82667 -597.82667 -173.9039 -190.84951 110.71731 -441.5795 -597.82667 0 1843700 -597.82816 -597.82816 23.711468 23.069436 30.792742 17.272227 -597.82816 0 1843800 -597.82818 -597.82818 -1.4580853 -2.7692386 -4.1017425 2.4967251 -597.82818 0 1843900 -597.82818 -597.82818 1.4983898 3.0999894 2.046668 -0.65148786 -597.82818 0 1844000 -597.82818 -597.82818 0.083399598 0.29067231 -0.084963117 0.044489601 -597.82818 0 1844100 -597.82818 -597.82818 -0.12418008 -0.20786455 -0.26854841 0.10387273 -597.82818 0 1844200 -597.82818 -597.82818 0.086657882 0.26383648 -0.066056714 0.062193879 -597.82818 0 1844300 -597.82818 -597.82818 0.067905872 0.014445178 0.048432811 0.14083963 -597.82818 0 1844400 -597.82818 -597.82818 -4.5825923e-05 -3.5267202e-05 -0.0013423044 0.0012400938 -597.82818 0 1844500 -597.82818 -597.82818 3.9977911e-05 -0.00015053868 -7.9459724e-05 0.00034993213 -597.82818 0 1844539 -597.82818 -597.82818 4.1419161e-05 3.5750744e-05 7.2417282e-05 1.6089458e-05 -597.82818 0 Loop time of 1.79259 on 1 procs for 1010 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.768919601 -597.828183881 -597.828183881 Force two-norm initial, final = 6.72983 1.4039e-07 Force max component initial, final = 6.52843 1.22806e-07 Final line search alpha, max atom move = 1 1.22806e-07 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 74.39 Neigh | 0.22766 | 0.22766 | 0.22766 | 0.0 | 12.70 Comm | 0.076413 | 0.076413 | 0.076413 | 0.0 | 4.26 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.08 Other | | 0.1533 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 232 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844539 -598.26862 -598.26862 -1341.9993 -265.0719 140.9624 -3901.8882 -598.26862 0 1844600 -598.32815 -598.32815 -167.34464 -75.31905 4.6307248 -431.34558 -598.32815 0 1844700 -598.33034 -598.33034 7.8224353 -28.907869 46.547383 5.8277913 -598.33034 0 1844800 -598.33036 -598.33036 -5.109793 3.3692229 -10.934852 -7.76375 -598.33036 0 1844900 -598.33037 -598.33037 0.091817492 -0.019448522 1.836621 -1.54172 -598.33037 0 1845000 -598.33037 -598.33037 -0.02181358 0.29360771 0.95541694 -1.3144654 -598.33037 0 1845100 -598.33037 -598.33037 0.043953133 0.07741684 0.15157987 -0.097137306 -598.33037 0 1845200 -598.33037 -598.33037 -0.24821939 -0.24296037 -0.20726268 -0.29443512 -598.33037 0 1845253 -598.33037 -598.33037 -0.066289425 -0.10808033 -0.12529428 0.034506334 -598.33037 0 Loop time of 1.68332 on 1 procs for 714 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.26862158 -598.330371817 -598.330371817 Force two-norm initial, final = 6.83982 0.000365761 Force max component initial, final = 6.61653 0.000212338 Final line search alpha, max atom move = 1 0.000212338 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 67.83 Neigh | 0.34578 | 0.34578 | 0.34578 | 0.0 | 20.54 Comm | 0.060465 | 0.060465 | 0.060465 | 0.0 | 3.59 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.06 Other | | 0.1341 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 278 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845253 -598.75973 -598.75973 -1281.0792 -446.83272 259.57653 -3655.9815 -598.75973 0 1845300 -598.81212 -598.81212 -89.490007 -26.986844 -195.06931 -46.413871 -598.81212 0 1845400 -598.8153 -598.8153 19.637387 -29.468504 -46.689589 135.07025 -598.8153 0 1845500 -598.81541 -598.81541 -0.95507911 -1.6267061 -0.059816015 -1.1787152 -598.81541 0 1845600 -598.81541 -598.81541 -1.5409833 -2.4668296 -1.6942278 -0.46189254 -598.81541 0 1845700 -598.81541 -598.81541 0.53970425 1.5932729 0.71909877 -0.69325888 -598.81541 0 1845800 -598.81541 -598.81541 -0.57481265 -0.47591242 -0.49139442 -0.75713111 -598.81541 0 1845900 -598.81541 -598.81541 0.19010773 0.72958047 0.6415021 -0.80075937 -598.81541 0 1846000 -598.81541 -598.81541 0.0035819475 -0.011819982 -0.0036950085 0.026260833 -598.81541 0 1846100 -598.81541 -598.81541 -0.00031983345 -0.0017254983 -0.0016262783 0.0023922763 -598.81541 0 1846200 -598.81541 -598.81541 -2.6366388e-05 -1.2361433e-05 -1.012815e-05 -5.6609582e-05 -598.81541 0 1846300 -598.81541 -598.81541 -1.7850777e-07 5.3709681e-07 -4.2255311e-07 -6.5006702e-07 -598.81541 0 1846400 -598.81541 -598.81541 -9.6021069e-09 -4.4383533e-09 -5.283245e-09 -1.9084722e-08 -598.81541 0 1846450 -598.81541 -598.81541 -5.128982e-10 5.952146e-10 5.3691218e-10 -2.6708214e-09 -598.81541 0 Loop time of 2.42029 on 1 procs for 1197 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.759729358 -598.81541281 -598.81541281 Force two-norm initial, final = 6.45618 1.06475e-11 Force max component initial, final = 6.19567 4.52667e-12 Final line search alpha, max atom move = 1 4.52667e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7947 | 1.7947 | 1.7947 | 0.0 | 74.15 Neigh | 0.24251 | 0.24251 | 0.24251 | 0.0 | 10.02 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 5.48 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.07 Other | | 0.2485 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 214 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846450 -599.19097 -599.19097 -1108.6482 -653.30602 424.52955 -3097.1682 -599.19097 0 1846500 -599.22911 -599.22911 -3.4518818 -123.67526 86.280279 27.03934 -599.22911 0 1846600 -599.23096 -599.23096 -13.967971 6.2572646 -17.174069 -30.987108 -599.23096 0 1846700 -599.23107 -599.23107 -5.1751323 -5.9332794 -8.915495 -0.67662243 -599.23107 0 1846800 -599.23107 -599.23107 -9.2997245 -23.947954 -2.0604028 -1.8908168 -599.23107 0 1846900 -599.23107 -599.23107 -0.0077604761 0.053008133 -0.053310345 -0.022979216 -599.23107 0 1847000 -599.23107 -599.23107 0.010499776 0.057379227 -0.053218284 0.027338384 -599.23107 0 1847100 -599.23107 -599.23107 -0.00027517972 0.00076955892 -0.0049778094 0.0033827114 -599.23107 0 1847200 -599.23107 -599.23107 0.00019103831 0.000162685 0.00020710882 0.00020332111 -599.23107 0 1847300 -599.23107 -599.23107 1.0634597e-06 1.6249853e-06 1.0456451e-06 5.1974878e-07 -599.23107 0 1847400 -599.23107 -599.23107 -3.8020105e-08 2.6776472e-09 -3.1099149e-08 -8.5638814e-08 -599.23107 0 1847425 -599.23107 -599.23107 7.4245789e-09 1.614902e-09 3.6795012e-08 -1.6136177e-08 -599.23107 0 Loop time of 1.99164 on 1 procs for 975 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.190970554 -599.231073072 -599.231073072 Force two-norm initial, final = 5.57988 8.5043e-11 Force max component initial, final = 5.24565 6.22838e-11 Final line search alpha, max atom move = 1 6.22838e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4218 | 1.4218 | 1.4218 | 0.0 | 71.39 Neigh | 0.2798 | 0.2798 | 0.2798 | 0.0 | 14.05 Comm | 0.078887 | 0.078887 | 0.078887 | 0.0 | 3.96 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.07 Other | | 0.2096 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52074 ave 52074 max 52074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52074 Ave neighs/atom = 448.914 Neighbor list builds = 235 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847425 -599.50098 -599.50098 -828.74333 -876.05171 603.07925 -2213.2575 -599.50098 0 1847500 -599.52028 -599.52028 9.8466497 -0.95008753 -0.018082879 30.50812 -599.52028 0 1847600 -599.52068 -599.52068 -61.072622 -12.660075 -78.732333 -91.825458 -599.52068 0 1847700 -599.52074 -599.52074 0.79853049 0.35115258 2.664045 -0.61960613 -599.52074 0 1847800 -599.52074 -599.52074 0.021432046 0.060163758 0.04351537 -0.03938299 -599.52074 0 1847900 -599.52074 -599.52074 -0.0021865384 0.0052069034 0.0051536905 -0.016920209 -599.52074 0 1848000 -599.52074 -599.52074 -0.0011225325 -0.0010939255 -0.0032688354 0.00099516347 -599.52074 0 1848100 -599.52074 -599.52074 0.00063232315 0.0010616847 0.00043295957 0.00040232519 -599.52074 0 1848200 -599.52074 -599.52074 -6.7635097e-09 1.1817655e-08 6.476243e-09 -3.8584427e-08 -599.52074 0 1848215 -599.52074 -599.52074 6.7602075e-09 -2.3169188e-08 5.1063451e-10 4.2939176e-08 -599.52074 0 Loop time of 1.57524 on 1 procs for 790 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.500976791 -599.520739465 -599.520739465 Force two-norm initial, final = 4.26945 2.18933e-10 Force max component initial, final = 3.74685 7.26985e-11 Final line search alpha, max atom move = 1 7.26985e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 70.68 Neigh | 0.22129 | 0.22129 | 0.22129 | 0.0 | 14.05 Comm | 0.081326 | 0.081326 | 0.081326 | 0.0 | 5.16 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.1579 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848215 -599.64519 -599.64519 -365.14494 -946.12986 822.01765 -971.32262 -599.64519 0 1848300 -599.64918 -599.64918 -18.212204 -17.921309 -8.5731853 -28.142119 -599.64918 0 1848400 -599.6493 -599.6493 0.06177827 -0.16240649 0.6297979 -0.2820566 -599.6493 0 1848500 -599.6493 -599.6493 -0.012625948 -0.28953528 -0.15516791 0.40682535 -599.6493 0 1848600 -599.6493 -599.6493 0.0035131739 0.0065502659 0.020177541 -0.016188286 -599.6493 0 1848700 -599.6493 -599.6493 8.9349981e-05 -0.00013226875 0.00041953495 -1.9216256e-05 -599.6493 0 1848800 -599.6493 -599.6493 5.7768073e-08 -3.3661759e-07 -1.3152226e-06 1.8251444e-06 -599.6493 0 1848895 -599.6493 -599.6493 4.001188e-08 8.9608857e-07 -5.38832e-07 -2.3722093e-07 -599.6493 0 Loop time of 1.33725 on 1 procs for 680 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.645192001 -599.649299818 -599.649299818 Force two-norm initial, final = 2.71937 1.82898e-09 Force max component initial, final = 1.64384 1.51663e-09 Final line search alpha, max atom move = 1 1.51663e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96501 | 0.96501 | 0.96501 | 0.0 | 72.16 Neigh | 0.15418 | 0.15418 | 0.15418 | 0.0 | 11.53 Comm | 0.056212 | 0.056212 | 0.056212 | 0.0 | 4.20 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.1608 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848895 -599.62209 -599.62209 77.037368 -954.99495 968.63003 217.47702 -599.62209 0 1848900 -599.62258 -599.62258 -145.83228 -173.36927 156.51174 -420.63931 -599.62258 0 1849000 -599.62269 -599.62269 -1.0020948 -1.132743 -0.38416579 -1.4893757 -599.62269 0 1849100 -599.62269 -599.62269 -0.30186083 0.12510065 -0.38639374 -0.6442894 -599.62269 0 1849200 -599.62269 -599.62269 -0.29903327 -0.29350152 -0.6477678 0.0441695 -599.62269 0 1849300 -599.62269 -599.62269 -0.027034973 -0.56796955 0.182839 0.30402563 -599.62269 0 1849400 -599.62269 -599.62269 -0.0066170329 -0.010820605 -0.0036191723 -0.0054113217 -599.62269 0 1849500 -599.62269 -599.62269 -1.6958038e-05 -2.4243588e-05 1.6598059e-05 -4.3228586e-05 -599.62269 0 1849538 -599.62269 -599.62269 -1.6719471e-05 -5.2414824e-05 5.4997781e-06 -3.2433678e-06 -599.62269 0 Loop time of 1.28064 on 1 procs for 643 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.622090329 -599.622694353 -599.622694353 Force two-norm initial, final = 2.33306 9.16784e-08 Force max component initial, final = 1.63906 8.87195e-08 Final line search alpha, max atom move = 1 8.87195e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 80.55 Neigh | 0.066722 | 0.066722 | 0.066722 | 0.0 | 5.21 Comm | 0.04693 | 0.04693 | 0.04693 | 0.0 | 3.66 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.07 Other | | 0.1343 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849538 -599.70155 -599.70155 -228.21113 -40.805791 -29.338634 -614.48898 -599.70155 0 1849600 -599.703 -599.703 2.6752305 13.764673 7.4344743 -13.173456 -599.703 0 1849700 -599.70304 -599.70304 -0.28645616 0.44979742 -0.021622658 -1.2875433 -599.70304 0 1849800 -599.70304 -599.70304 0.090131544 1.2686713 -2.04485 1.0465733 -599.70304 0 1849900 -599.70304 -599.70304 -0.35742774 -1.288415 0.22287161 -0.0067398474 -599.70304 0 1850000 -599.70304 -599.70304 -0.012970787 -0.01082894 -0.011671742 -0.01641168 -599.70304 0 1850066 -599.70304 -599.70304 -0.011534652 0.0033702891 -0.043304758 0.0053305116 -599.70304 0 Loop time of 1.03543 on 1 procs for 528 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.701545999 -599.703044774 -599.703044774 Force two-norm initial, final = 1.08005 8.65521e-05 Force max component initial, final = 1.03983 7.32723e-05 Final line search alpha, max atom move = 1 7.32723e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66176 | 0.66176 | 0.66176 | 0.0 | 63.91 Neigh | 0.22915 | 0.22915 | 0.22915 | 0.0 | 22.13 Comm | 0.05186 | 0.05186 | 0.05186 | 0.0 | 5.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.09181 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850066 -599.57378 -599.57378 375.46744 -921.03632 1051.6839 995.75478 -599.57378 0 1850100 -599.57765 -599.57765 -97.750102 -15.459681 -150.38115 -127.40947 -599.57765 0 1850200 -599.57786 -599.57786 -2.6811073 -0.38687979 -2.4120809 -5.2443612 -599.57786 0 1850300 -599.57788 -599.57788 -0.15053743 -0.13410708 -0.17544086 -0.14206436 -599.57788 0 1850400 -599.57788 -599.57788 0.0069344593 -0.0052723918 0.023002434 0.003073336 -599.57788 0 1850500 -599.57788 -599.57788 -0.00040747705 -0.00052135831 -0.0002660136 -0.00043505925 -599.57788 0 1850600 -599.57788 -599.57788 1.7394093e-06 -4.4734813e-06 5.581217e-06 4.1104922e-06 -599.57788 0 1850700 -599.57788 -599.57788 -6.5022949e-08 -1.0788007e-07 -1.023665e-08 -7.6952125e-08 -599.57788 0 Loop time of 1.49701 on 1 procs for 634 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.573784399 -599.577877705 -599.577877705 Force two-norm initial, final = 2.93942 2.86594e-10 Force max component initial, final = 1.7795 1.82611e-10 Final line search alpha, max atom move = 1 1.82611e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 75.50 Neigh | 0.20124 | 0.20124 | 0.20124 | 0.0 | 13.44 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 3.58 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.111 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52085 ave 52085 max 52085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52085 Ave neighs/atom = 449.009 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850700 -599.37981 -599.37981 608.56474 -751.06284 1016.9759 1559.7812 -599.37981 0 1850800 -599.38868 -599.38868 46.024592 92.4437 25.895053 19.735025 -599.38868 0 1850900 -599.38874 -599.38874 1.0362279 -1.2631761 2.5039188 1.8679409 -599.38874 0 1851000 -599.38874 -599.38874 0.24173619 -4.5806164 2.9213675 2.3844575 -599.38874 0 1851100 -599.38874 -599.38874 -0.024100051 0.27816145 0.063010717 -0.41347232 -599.38874 0 1851200 -599.38874 -599.38874 -0.0014667694 0.0072080859 -0.013110403 0.0015020092 -599.38874 0 1851300 -599.38874 -599.38874 -1.173766e-05 0.000326665 0.00039532634 -0.00075720432 -599.38874 0 1851400 -599.38874 -599.38874 -1.8962592e-05 -6.946223e-05 -2.3257401e-05 3.5831854e-05 -599.38874 0 1851453 -599.38874 -599.38874 -1.8743347e-08 1.3979821e-07 1.0179849e-07 -2.9782675e-07 -599.38874 0 Loop time of 2.06779 on 1 procs for 753 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.379812877 -599.388741837 -599.388741837 Force two-norm initial, final = 3.46862 1.71151e-09 Force max component initial, final = 2.63957 5.03978e-10 Final line search alpha, max atom move = 1 5.03978e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.518 | 1.518 | 1.518 | 0.0 | 73.41 Neigh | 0.25384 | 0.25384 | 0.25384 | 0.0 | 12.28 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 5.36 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.05 Other | | 0.184 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 147 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851453 -599.17228 -599.17228 663.26 -639.45424 903.33337 1725.9009 -599.17228 0 1851500 -599.18248 -599.18248 -10.43872 -6.11731 -19.524778 -5.6740708 -599.18248 0 1851600 -599.18288 -599.18288 -7.9782973 -10.798594 -5.8664318 -7.2698666 -599.18288 0 1851700 -599.1829 -599.1829 12.232692 10.907053 8.0511484 17.739873 -599.1829 0 1851800 -599.1829 -599.1829 -0.59203209 -1.7979783 0.14104611 -0.1191641 -599.1829 0 1851900 -599.1829 -599.1829 0.056504133 0.085217432 0.07554798 0.008746987 -599.1829 0 1852000 -599.1829 -599.1829 7.4693321e-05 -3.2701894e-05 -0.00087046118 0.001127243 -599.1829 0 1852100 -599.1829 -599.1829 -0.0010189212 -0.0010386883 -0.00048901792 -0.0015290575 -599.1829 0 1852200 -599.1829 -599.1829 1.0159896e-05 1.6203366e-05 4.0289512e-06 1.0247371e-05 -599.1829 0 1852290 -599.1829 -599.1829 -5.5610859e-08 -4.8137822e-08 -9.9672232e-08 -1.9022525e-08 -599.1829 0 Loop time of 1.44853 on 1 procs for 837 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.172284892 -599.182902715 -599.182902715 Force two-norm initial, final = 3.55371 1.95414e-10 Force max component initial, final = 2.9213 1.68729e-10 Final line search alpha, max atom move = 1 1.68729e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 74.87 Neigh | 0.16074 | 0.16074 | 0.16074 | 0.0 | 11.10 Comm | 0.053943 | 0.053943 | 0.053943 | 0.0 | 3.72 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.07 Other | | 0.148 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852290 -598.9835 -598.9835 604.86161 -506.46751 733.07504 1587.9773 -598.9835 0 1852300 -598.99052 -598.99052 276.23023 848.17304 -178.94773 159.46539 -598.99052 0 1852400 -598.9924 -598.9924 -24.649709 -34.669626 -17.14108 -22.13842 -598.9924 0 1852500 -598.99245 -598.99245 5.5602164 8.8000846 3.41643 4.4641347 -598.99245 0 1852600 -598.99246 -598.99246 0.53204509 0.50277437 0.51134233 0.58201855 -598.99246 0 1852700 -598.99246 -598.99246 -0.28714217 -0.61076945 -0.2824498 0.03179276 -598.99246 0 1852800 -598.99246 -598.99246 -0.010581789 -0.0055809627 -0.012439812 -0.013724593 -598.99246 0 1852900 -598.99246 -598.99246 -0.019204439 -0.015721761 -0.013296074 -0.028595481 -598.99246 0 1852950 -598.99246 -598.99246 -0.012019704 0.048576635 -0.071200936 -0.013434809 -598.99246 0 Loop time of 1.57149 on 1 procs for 660 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.983496137 -598.99245552 -598.99245552 Force two-norm initial, final = 3.16307 0.000148538 Force max component initial, final = 2.68849 0.000120562 Final line search alpha, max atom move = 1 0.000120562 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 78.54 Neigh | 0.13341 | 0.13341 | 0.13341 | 0.0 | 8.49 Comm | 0.059158 | 0.059158 | 0.059158 | 0.0 | 3.76 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.1437 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852950 -598.8301 -598.8301 495.02281 -369.55742 556.41209 1298.2138 -598.8301 0 1853000 -598.83592 -598.83592 118.18404 155.15844 74.184861 125.20882 -598.83592 0 1853100 -598.83611 -598.83611 -0.77769925 1.627631 -1.6310154 -2.3297133 -598.83611 0 1853200 -598.83611 -598.83611 -1.4039723 -1.7466957 -1.3295065 -1.1357147 -598.83611 0 1853300 -598.83611 -598.83611 0.0070049926 0.00085068812 -0.05562037 0.07578466 -598.83611 0 1853361 -598.83611 -598.83611 -0.0017638042 -0.0017417738 -0.0029754207 -0.00057421811 -598.83611 0 Loop time of 1.43191 on 1 procs for 411 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.830098869 -598.836114672 -598.836114672 Force two-norm initial, final = 2.53896 6.91511e-06 Force max component initial, final = 2.19838 5.03924e-06 Final line search alpha, max atom move = 1 5.03924e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 72.60 Neigh | 0.23088 | 0.23088 | 0.23088 | 0.0 | 16.12 Comm | 0.045893 | 0.045893 | 0.045893 | 0.0 | 3.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.04 Other | | 0.1149 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853361 -598.72205 -598.72205 355.24393 -246.68523 379.76237 932.65464 -598.72205 0 1853400 -598.72494 -598.72494 -46.71252 -152.17054 -30.367224 42.400207 -598.72494 0 1853500 -598.72511 -598.72511 4.1018046 2.5971676 4.4913224 5.2169237 -598.72511 0 1853600 -598.72512 -598.72512 0.86261768 -0.058849171 1.6692932 0.977409 -598.72512 0 1853700 -598.72512 -598.72512 0.20134753 -0.0093140442 0.7484592 -0.13510257 -598.72512 0 1853788 -598.72512 -598.72512 -0.0073461522 -0.0024348134 -0.038830121 0.019226477 -598.72512 0 Loop time of 0.866806 on 1 procs for 427 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.722049851 -598.725118664 -598.725118664 Force two-norm initial, final = 1.80287 7.68484e-05 Force max component initial, final = 1.57963 6.57734e-05 Final line search alpha, max atom move = 1 6.57734e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62361 | 0.62361 | 0.62361 | 0.0 | 71.94 Neigh | 0.12396 | 0.12396 | 0.12396 | 0.0 | 14.30 Comm | 0.028671 | 0.028671 | 0.028671 | 0.0 | 3.31 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.08999 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853788 -598.66434 -598.66434 187.02947 -126.30979 191.13833 496.25987 -598.66434 0 1853800 -598.66505 -598.66505 44.13375 13.736818 77.078229 41.586204 -598.66505 0 1853900 -598.66523 -598.66523 7.8386492 29.31643 -11.821581 6.0210984 -598.66523 0 1854000 -598.66523 -598.66523 -0.37752376 1.2001546 0.54658961 -2.8793155 -598.66523 0 1854100 -598.66523 -598.66523 0.084297012 0.14852587 0.079942466 0.024422696 -598.66523 0 1854200 -598.66523 -598.66523 0.067842669 0.057411558 -0.018621744 0.16473819 -598.66523 0 1854273 -598.66523 -598.66523 -0.014664348 -0.0088915473 -0.034681636 -0.00041985974 -598.66523 0 Loop time of 0.847191 on 1 procs for 485 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.664335593 -598.665233779 -598.665233779 Force two-norm initial, final = 0.951711 6.53385e-05 Force max component initial, final = 0.840624 5.87515e-05 Final line search alpha, max atom move = 1 5.87515e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66035 | 0.66035 | 0.66035 | 0.0 | 77.95 Neigh | 0.079824 | 0.079824 | 0.079824 | 0.0 | 9.42 Comm | 0.0295 | 0.0295 | 0.0295 | 0.0 | 3.48 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.07687 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854273 -598.65853 -598.65853 17.090507 -26.320875 20.812188 56.780207 -598.65853 0 1854300 -598.65854 -598.65854 -4.6394095 -4.1928902 -6.3655157 -3.3598225 -598.65854 0 1854400 -598.65854 -598.65854 -0.35406075 -0.27381509 -0.03021734 -0.75814982 -598.65854 0 1854500 -598.65854 -598.65854 0.0031096209 -0.011811575 0.0014256161 0.019714821 -598.65854 0 1854532 -598.65854 -598.65854 0.0027959888 0.0091917723 0.00068558748 -0.0014893935 -598.65854 0 Loop time of 0.604756 on 1 procs for 259 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.65852604 -598.658539523 -598.658539523 Force two-norm initial, final = 0.115059 4.7656e-05 Force max component initial, final = 0.0961879 1.55714e-05 Final line search alpha, max atom move = 1 1.55714e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51588 | 0.51588 | 0.51588 | 0.0 | 85.30 Neigh | 0.031013 | 0.031013 | 0.031013 | 0.0 | 5.13 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 2.65 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.06 Other | | 0.04143 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854532 -598.70465 -598.70465 -138.40344 93.560856 -140.41708 -368.3541 -598.70465 0 1854600 -598.70513 -598.70513 11.944251 1.030144 22.731334 12.071275 -598.70513 0 1854700 -598.70515 -598.70515 -0.45345581 0.32025848 -0.85703601 -0.82358989 -598.70515 0 1854800 -598.70515 -598.70515 0.27565561 0.065646195 0.36335032 0.39797033 -598.70515 0 1854900 -598.70515 -598.70515 -0.58688181 0.0086320634 -0.80488546 -0.96439202 -598.70515 0 1855000 -598.70515 -598.70515 -0.044854212 -0.13257674 -0.06711091 0.065125016 -598.70515 0 1855100 -598.70515 -598.70515 -0.044438739 -0.084179645 -0.072796152 0.023659579 -598.70515 0 1855200 -598.70515 -598.70515 -0.023713208 -0.042674794 -0.039797339 0.01133251 -598.70515 0 1855300 -598.70515 -598.70515 -0.00097212487 0.0027620952 -0.012580794 0.006902324 -598.70515 0 1855328 -598.70515 -598.70515 5.6548988e-06 -0.0013781133 0.00017446091 0.0012206171 -598.70515 0 Loop time of 1.5504 on 1 procs for 796 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.704646616 -598.705146691 -598.705146691 Force two-norm initial, final = 0.704968 3.36069e-06 Force max component initial, final = 0.624011 2.33443e-06 Final line search alpha, max atom move = 1 2.33443e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1911 | 1.1911 | 1.1911 | 0.0 | 76.83 Neigh | 0.17191 | 0.17191 | 0.17191 | 0.0 | 11.09 Comm | 0.066262 | 0.066262 | 0.066262 | 0.0 | 4.27 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.12 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855328 -598.80135 -598.80135 -301.79885 198.57171 -309.59873 -794.36954 -598.80135 0 1855400 -598.80356 -598.80356 -8.8407401 -9.9594744 -11.147646 -5.4150998 -598.80356 0 1855500 -598.80364 -598.80364 -0.99085071 -2.8354887 -0.56215653 0.4250931 -598.80364 0 1855600 -598.80364 -598.80364 0.33591153 -0.15751176 0.9849651 0.18028124 -598.80364 0 1855700 -598.80364 -598.80364 -0.092140212 -0.13046897 -0.1104124 -0.035539269 -598.80364 0 1855800 -598.80364 -598.80364 0.011302351 0.038076696 -0.0033484138 -0.00082122992 -598.80364 0 1855900 -598.80364 -598.80364 -0.0033595359 -0.0027848447 -0.0043095847 -0.0029841784 -598.80364 0 1855901 -598.80364 -598.80364 0.00026006662 0.00082452436 -0.001606404 0.0015620795 -598.80364 0 Loop time of 1.09081 on 1 procs for 573 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.801350463 -598.803640169 -598.803640169 Force two-norm initial, final = 1.52127 4.08586e-06 Force max component initial, final = 1.34563 2.72092e-06 Final line search alpha, max atom move = 1 2.72092e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76549 | 0.76549 | 0.76549 | 0.0 | 70.18 Neigh | 0.16424 | 0.16424 | 0.16424 | 0.0 | 15.06 Comm | 0.056491 | 0.056491 | 0.056491 | 0.0 | 5.18 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.08 Other | | 0.1035 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855901 -598.94494 -598.94494 -419.26841 325.8402 -459.52088 -1124.1245 -598.94494 0 1856000 -598.9498 -598.9498 -2.5194415 -0.52048859 -2.4515424 -4.5862934 -598.9498 0 1856100 -598.94982 -598.94982 2.128734 1.5299803 2.6406744 2.2155474 -598.94982 0 1856200 -598.94982 -598.94982 0.065261114 1.5077817 -1.8610941 0.54909569 -598.94982 0 1856300 -598.94982 -598.94982 0.15708319 0.040375039 0.21838496 0.21248957 -598.94982 0 1856400 -598.94982 -598.94982 -0.065397729 0.057301999 -0.23709935 -0.01639584 -598.94982 0 1856445 -598.94982 -598.94982 0.029916468 0.038547307 0.020934474 0.030267625 -598.94982 0 Loop time of 1.02583 on 1 procs for 544 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.944936725 -598.949818911 -598.949818911 Force two-norm initial, final = 2.18689 0.000112167 Force max component initial, final = 1.904 6.52749e-05 Final line search alpha, max atom move = 1 6.52749e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74824 | 0.74824 | 0.74824 | 0.0 | 72.94 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 15.61 Comm | 0.035569 | 0.035569 | 0.035569 | 0.0 | 3.47 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.08118 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856445 -599.12637 -599.12637 -528.75262 428.96748 -613.28391 -1401.9414 -599.12637 0 1856500 -599.13369 -599.13369 14.880143 -36.59326 57.9525 23.281189 -599.13369 0 1856600 -599.13409 -599.13409 -9.5349058 -5.9936761 0.76444212 -23.375483 -599.13409 0 1856700 -599.13411 -599.13411 -1.9188729 -4.2436547 0.026059 -1.5390231 -599.13411 0 1856800 -599.13411 -599.13411 0.17441581 -0.400922 0.87706218 0.047107245 -599.13411 0 1856900 -599.13411 -599.13411 0.3997262 0.65853659 -0.029140459 0.56978248 -599.13411 0 1857000 -599.13411 -599.13411 -0.29192519 -0.39382215 -0.2613854 -0.22056802 -599.13411 0 1857100 -599.13411 -599.13411 -0.078044993 -0.089808762 0.098538314 -0.24286453 -599.13411 0 1857200 -599.13411 -599.13411 -0.018745054 -0.15516012 -0.27908562 0.37801058 -599.13411 0 1857300 -599.13411 -599.13411 0.00060736739 -0.023093476 0.026206466 -0.0012908874 -599.13411 0 1857400 -599.13411 -599.13411 0.00029883009 0.00089623192 0.0002304392 -0.00023018086 -599.13411 0 1857500 -599.13411 -599.13411 1.6107523e-06 -0.00010218042 -1.2483423e-05 0.0001194961 -599.13411 0 1857600 -599.13411 -599.13411 -5.6418738e-10 5.6862741e-07 -1.3728675e-07 -4.3303322e-07 -599.13411 0 1857627 -599.13411 -599.13411 5.0295355e-08 8.4075494e-08 -1.7076408e-08 8.388698e-08 -599.13411 0 Loop time of 2.46617 on 1 procs for 1182 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.126371506 -599.134107314 -599.134107314 Force two-norm initial, final = 2.7622 2.20361e-10 Force max component initial, final = 2.37416 1.42337e-10 Final line search alpha, max atom move = 1 1.42337e-10 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 77.49 Neigh | 0.2136 | 0.2136 | 0.2136 | 0.0 | 8.66 Comm | 0.089917 | 0.089917 | 0.089917 | 0.0 | 3.65 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.06 Other | | 0.2499 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857627 -599.3302 -599.3302 -594.79097 548.245 -759.12272 -1573.4952 -599.3302 0 1857700 -599.33954 -599.33954 -16.641136 -19.635549 -11.260712 -19.027147 -599.33954 0 1857800 -599.33996 -599.33996 6.7084632 10.523266 8.4113659 1.1907578 -599.33996 0 1857900 -599.33996 -599.33996 -2.6460076 -2.1508317 -2.7863419 -3.000849 -599.33996 0 1858000 -599.33996 -599.33996 -0.37239498 -0.3820768 -0.34547944 -0.38962869 -599.33996 0 1858100 -599.33996 -599.33996 -0.0016242451 -0.24316614 0.49363208 -0.25533868 -599.33996 0 1858200 -599.33996 -599.33996 -0.012534445 -0.080972602 0.0083818053 0.034987463 -599.33996 0 1858256 -599.33996 -599.33996 0.00047946771 -0.01049225 4.6789837e-05 0.011883863 -599.33996 0 Loop time of 2.02688 on 1 procs for 629 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.330197358 -599.339963509 -599.339963509 Force two-norm initial, final = 3.1763 3.20858e-05 Force max component initial, final = 2.66414 2.01221e-05 Final line search alpha, max atom move = 1 2.01221e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 70.35 Neigh | 0.42264 | 0.42264 | 0.42264 | 0.0 | 20.85 Comm | 0.06677 | 0.06677 | 0.06677 | 0.0 | 3.29 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.04 Other | | 0.1106 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 194 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858256 -599.53026 -599.53026 -563.62863 683.27132 -886.99253 -1487.1647 -599.53026 0 1858300 -599.5388 -599.5388 -12.760145 -15.240233 -17.191256 -5.8489442 -599.5388 0 1858400 -599.5393 -599.5393 -4.8850593 -8.9242646 -2.1868197 -3.5440937 -599.5393 0 1858500 -599.53934 -599.53934 -2.268624 -1.0481188 -2.4371416 -3.3206116 -599.53934 0 1858600 -599.53934 -599.53934 0.54052658 0.49958758 0.62066339 0.50132876 -599.53934 0 1858700 -599.53934 -599.53934 0.065959257 0.34950948 0.065110524 -0.21674223 -599.53934 0 1858800 -599.53934 -599.53934 0.001306366 0.0015119477 0.0011482605 0.0012588899 -599.53934 0 1858900 -599.53934 -599.53934 -1.9348332e-05 3.6214625e-05 -0.00029642261 0.00020216299 -599.53934 0 1858947 -599.53934 -599.53934 -1.3379451e-06 7.9732067e-07 -1.2283405e-05 7.4722487e-06 -599.53934 0 Loop time of 2.13434 on 1 procs for 691 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.530263028 -599.539343227 -599.539343227 Force two-norm initial, final = 3.2212 2.46633e-08 Force max component initial, final = 2.51739 2.07913e-08 Final line search alpha, max atom move = 1 2.07913e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.402 | 1.402 | 1.402 | 0.0 | 65.69 Neigh | 0.4129 | 0.4129 | 0.4129 | 0.0 | 19.35 Comm | 0.093952 | 0.093952 | 0.093952 | 0.0 | 4.40 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.05 Other | | 0.2243 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858947 -599.68389 -599.68389 -424.81678 822.89233 -975.90834 -1121.4343 -599.68389 0 1859000 -599.68905 -599.68905 68.617906 90.623484 41.963958 73.266276 -599.68905 0 1859100 -599.68927 -599.68927 -7.0277592 -25.6511 -3.5580804 8.1259029 -599.68927 0 1859200 -599.68927 -599.68927 -0.25283687 0.043727754 -0.19554184 -0.60669654 -599.68927 0 1859300 -599.68927 -599.68927 0.1220797 1.0171046 1.1671232 -1.8179886 -599.68927 0 1859400 -599.68927 -599.68927 0.060084074 0.059288002 0.07264313 0.048321091 -599.68927 0 1859461 -599.68927 -599.68927 2.2283462e-05 3.2201331e-05 4.5290578e-05 -1.0641524e-05 -599.68927 0 Loop time of 1.92148 on 1 procs for 514 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.683887761 -599.689273308 -599.689273308 Force two-norm initial, final = 2.9201 2.03064e-07 Force max component initial, final = 1.8979 7.66533e-08 Final line search alpha, max atom move = 1 7.66533e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 65.26 Neigh | 0.42702 | 0.42702 | 0.42702 | 0.0 | 22.22 Comm | 0.061181 | 0.061181 | 0.061181 | 0.0 | 3.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.1786 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859461 -599.73541 -599.73541 -133.27026 957.19782 -999.53727 -357.47134 -599.73541 0 1859500 -599.73631 -599.73631 11.194701 6.7457834 5.266447 21.571871 -599.73631 0 1859600 -599.73636 -599.73636 1.5427835 -1.5953598 4.9091869 1.3145233 -599.73636 0 1859700 -599.73636 -599.73636 0.38980252 0.13656015 0.75032359 0.28252383 -599.73636 0 1859800 -599.73636 -599.73636 0.027049379 0.05641848 -0.04105073 0.065780386 -599.73636 0 1859900 -599.73636 -599.73636 -1.286906e-05 -0.00011082298 0.00012370917 -5.1493371e-05 -599.73636 0 1860000 -599.73636 -599.73636 -3.2278026e-06 1.4276673e-07 1.2448022e-06 -1.1070977e-05 -599.73636 0 1860033 -599.73636 -599.73636 4.249419e-08 2.6259611e-08 -1.8349804e-08 1.1957276e-07 -599.73636 0 Loop time of 1.41198 on 1 procs for 572 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.73540733 -599.736358468 -599.736358468 Force two-norm initial, final = 2.42413 2.21369e-10 Force max component initial, final = 1.69134 2.02336e-10 Final line search alpha, max atom move = 1 2.02336e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 77.44 Neigh | 0.13546 | 0.13546 | 0.13546 | 0.0 | 9.59 Comm | 0.075894 | 0.075894 | 0.075894 | 0.0 | 5.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.1063 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860033 -599.63075 -599.63075 305.09754 1036.5742 -937.99015 816.70858 -599.63075 0 1860100 -599.63363 -599.63363 -15.40759 -42.498173 -41.257275 37.53268 -599.63363 0 1860200 -599.63367 -599.63367 1.0443778 1.4531493 2.2292489 -0.54926466 -599.63367 0 1860300 -599.63367 -599.63367 -1.6178056 2.519709 -0.70151044 -6.6716154 -599.63367 0 1860400 -599.63367 -599.63367 -0.58373001 -0.54141734 -0.37204352 -0.83772916 -599.63367 0 1860471 -599.63367 -599.63367 -0.014412044 -0.010665594 -0.01884035 -0.013730189 -599.63367 0 Loop time of 0.934012 on 1 procs for 438 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.630753271 -599.633674632 -599.633674632 Force two-norm initial, final = 2.76469 5.70373e-05 Force max component initial, final = 1.75393 3.18908e-05 Final line search alpha, max atom move = 1 3.18908e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69386 | 0.69386 | 0.69386 | 0.0 | 74.29 Neigh | 0.11942 | 0.11942 | 0.11942 | 0.0 | 12.79 Comm | 0.047119 | 0.047119 | 0.047119 | 0.0 | 5.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.073 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860471 -599.34808 -599.34808 825.58328 1027.1959 -788.27399 2237.828 -599.34808 0 1860500 -599.36438 -599.36438 -53.813328 -53.731131 -74.02266 -33.686193 -599.36438 0 1860600 -599.36603 -599.36603 0.83056687 9.2021725 -4.4182375 -2.2922344 -599.36603 0 1860700 -599.36608 -599.36608 5.4390226 5.6992591 6.056315 4.5614939 -599.36608 0 1860800 -599.36609 -599.36609 -0.017384104 -1.0360247 0.41519262 0.56867978 -599.36609 0 1860900 -599.36609 -599.36609 0.79029672 1.3140829 0.82781678 0.2289905 -599.36609 0 1861000 -599.36609 -599.36609 0.050579839 -0.055212641 0.097518174 0.10943399 -599.36609 0 1861100 -599.36609 -599.36609 0.0056402601 0.0053465026 -0.020158405 0.031732683 -599.36609 0 1861200 -599.36609 -599.36609 2.9939923e-06 -1.7706118e-05 1.873856e-05 7.9495344e-06 -599.36609 0 1861233 -599.36609 -599.36609 -3.5958732e-07 -6.8055809e-07 -7.3627216e-07 3.3806829e-07 -599.36609 0 Loop time of 1.64065 on 1 procs for 762 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.348082428 -599.366086738 -599.366086738 Force two-norm initial, final = 4.49165 6.8197e-09 Force max component initial, final = 3.7869 1.60571e-09 Final line search alpha, max atom move = 1 1.60571e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1972 | 1.1972 | 1.1972 | 0.0 | 72.97 Neigh | 0.23577 | 0.23577 | 0.23577 | 0.0 | 14.37 Comm | 0.056704 | 0.056704 | 0.056704 | 0.0 | 3.46 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.06 Other | | 0.1498 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861233 -598.91917 -598.91917 1293.2189 896.08284 -592.66361 3576.2374 -598.91917 0 1861300 -598.96079 -598.96079 -103.38518 -49.366747 -361.73433 100.94555 -598.96079 0 1861400 -598.96177 -598.96177 4.0458777 -67.016023 83.363527 -4.209871 -598.96177 0 1861500 -598.9618 -598.9618 -2.1861319 3.8759993 -5.565888 -4.8685069 -598.9618 0 1861600 -598.9618 -598.9618 -0.94148687 -3.6936838 -0.39468648 1.2639097 -598.9618 0 1861700 -598.9618 -598.9618 -8.2656008e-06 0.0069147186 -0.017313472 0.010373956 -598.9618 0 1861746 -598.9618 -598.9618 -0.00050611504 0.0014914276 -0.0015914956 -0.0014182771 -598.9618 0 Loop time of 1.30012 on 1 procs for 513 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.919166501 -598.961804571 -598.961804571 Force two-norm initial, final = 6.52247 9.0197e-06 Force max component initial, final = 6.05347 2.69547e-06 Final line search alpha, max atom move = 1 2.69547e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85524 | 0.85524 | 0.85524 | 0.0 | 65.78 Neigh | 0.29172 | 0.29172 | 0.29172 | 0.0 | 22.44 Comm | 0.059943 | 0.059943 | 0.059943 | 0.0 | 4.61 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.09242 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 250 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861746 -598.41194 -598.41194 1609.5651 677.06486 -400.5933 4552.2238 -598.41194 0 1861800 -598.47377 -598.47377 -428.1223 -587.47277 -133.32328 -563.57085 -598.47377 0 1861900 -598.47624 -598.47624 -13.853707 -15.657394 -37.229666 11.325941 -598.47624 0 1862000 -598.47629 -598.47629 -4.269108 -22.182791 6.5731569 2.8023101 -598.47629 0 1862100 -598.4763 -598.4763 -2.507898 -3.78632 -2.0808833 -1.6564906 -598.4763 0 1862200 -598.4763 -598.4763 -0.021699669 -0.12679728 0.1584183 -0.096720023 -598.4763 0 1862238 -598.4763 -598.4763 -0.0021081417 -0.0057944953 0.00242675 -0.00295668 -598.4763 0 Loop time of 1.75679 on 1 procs for 492 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.411936007 -598.47629853 -598.47629853 Force two-norm initial, final = 8.07713 2.49371e-05 Force max component initial, final = 7.7089 9.81882e-06 Final line search alpha, max atom move = 1 9.81882e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 64.39 Neigh | 0.39584 | 0.39584 | 0.39584 | 0.0 | 22.53 Comm | 0.073164 | 0.073164 | 0.073164 | 0.0 | 4.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.1558 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 229 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862238 -597.89039 -597.89039 1733.7901 442.22089 -244.53925 5003.6887 -597.89039 0 1862300 -597.96116 -597.96116 -28.026558 19.783551 -72.636215 -31.227009 -597.96116 0 1862400 -597.96495 -597.96495 19.372677 -14.825379 62.252927 10.690481 -597.96495 0 1862500 -597.96507 -597.96507 -7.3699953 -13.317645 6.7748604 -15.567201 -597.96507 0 1862600 -597.96508 -597.96508 0.22057307 0.53715613 0.027368604 0.097194494 -597.96508 0 1862700 -597.96508 -597.96508 0.52534183 -0.35662186 0.025086737 1.9075606 -597.96508 0 1862800 -597.96508 -597.96508 -0.24577207 0.19851174 -2.161384 1.225556 -597.96508 0 1862900 -597.96508 -597.96508 -0.32211116 0.065651278 -0.45544263 -0.57654214 -597.96508 0 1863000 -597.96508 -597.96508 0.05031317 0.0051002015 0.14190678 0.0039325234 -597.96508 0 1863100 -597.96508 -597.96508 0.022507143 -0.048061558 -0.062496062 0.17807905 -597.96508 0 1863200 -597.96508 -597.96508 0.32526054 0.27706296 0.22319722 0.47552145 -597.96508 0 1863300 -597.96508 -597.96508 0.0095305492 0.017385898 -0.0046789785 0.015884728 -597.96508 0 1863400 -597.96508 -597.96508 0.0025067935 0.0064807913 0.0023384033 -0.001298814 -597.96508 0 1863485 -597.96508 -597.96508 -1.4344061e-05 -3.6856267e-05 -7.7286917e-06 1.5527751e-06 -597.96508 0 Loop time of 3.2651 on 1 procs for 1247 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.890388581 -597.965082989 -597.965082989 Force two-norm initial, final = 8.7944 7.87642e-08 Force max component initial, final = 8.47817 6.2495e-08 Final line search alpha, max atom move = 1 6.2495e-08 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4494 | 2.4494 | 2.4494 | 0.0 | 75.02 Neigh | 0.32591 | 0.32591 | 0.32591 | 0.0 | 9.98 Comm | 0.12222 | 0.12222 | 0.12222 | 0.0 | 3.74 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.05 Other | | 0.3654 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 281 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863485 -597.39595 -597.39595 1676.986 185.81883 -142.40274 4987.542 -597.39595 0 1863500 -597.45892 -597.45892 180.12127 -53.518315 -679.24364 1273.1258 -597.45892 0 1863600 -597.46847 -597.46847 24.409352 -62.876323 88.690275 47.414102 -597.46847 0 1863700 -597.46903 -597.46903 -0.026400779 -3.3719626 2.1358945 1.1568658 -597.46903 0 1863800 -597.46903 -597.46903 0.93638504 0.88149746 2.3434585 -0.41580081 -597.46903 0 1863900 -597.46904 -597.46904 -0.4381551 -0.40423091 -0.5894028 -0.32083158 -597.46904 0 1864000 -597.46904 -597.46904 -0.022846711 0.075833871 -0.15069416 0.0063201596 -597.46904 0 1864100 -597.46904 -597.46904 -0.051972062 0.078065768 0.03147075 -0.2654527 -597.46904 0 1864200 -597.46904 -597.46904 0.0055798819 -0.037241029 0.036708961 0.017271714 -597.46904 0 1864300 -597.46904 -597.46904 0.0008387505 0.00097852872 0.00083534314 0.00070237965 -597.46904 0 1864400 -597.46904 -597.46904 0.0002596917 0.00018441742 0.00029950858 0.0002951491 -597.46904 0 1864500 -597.46904 -597.46904 8.2376293e-07 2.0525064e-06 -2.0501569e-07 6.2379811e-07 -597.46904 0 1864560 -597.46904 -597.46904 -4.0098034e-08 -3.9524941e-08 -1.1290295e-07 3.2133791e-08 -597.46904 0 Loop time of 2.03487 on 1 procs for 1075 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.395954031 -597.46903618 -597.46903618 Force two-norm initial, final = 8.73306 6.69464e-10 Force max component initial, final = 8.45614 1.91534e-10 Final line search alpha, max atom move = 1 1.91534e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 73.11 Neigh | 0.2637 | 0.2637 | 0.2637 | 0.0 | 12.96 Comm | 0.068988 | 0.068988 | 0.068988 | 0.0 | 3.39 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.07 Other | | 0.2129 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 Neighbor list builds = 205 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864560 -596.94682 -596.94682 1561.4433 19.825267 -66.088612 4730.5932 -596.94682 0 1864600 -597.00862 -597.00862 84.550632 7.0365476 173.64697 72.968376 -597.00862 0 1864700 -597.01142 -597.01142 -65.47133 -16.352292 -97.746542 -82.315156 -597.01142 0 1864800 -597.01155 -597.01155 0.99618592 -0.95802637 4.1058383 -0.15925419 -597.01155 0 1864900 -597.01155 -597.01155 0.57735226 1.874196 0.29487599 -0.43701521 -597.01155 0 1865000 -597.01155 -597.01155 -0.26630032 -0.51717911 -0.15411832 -0.12760354 -597.01155 0 1865100 -597.01155 -597.01155 0.0051400413 0.0041051081 0.031948971 -0.020633955 -597.01155 0 1865111 -597.01155 -597.01155 -0.0037300925 0.011083702 -0.0098060203 -0.01246796 -597.01155 0 Loop time of 1.10327 on 1 procs for 551 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.946823212 -597.011554483 -597.011554483 Force two-norm initial, final = 8.27196 3.49331e-05 Force max component initial, final = 8.0256 2.11513e-05 Final line search alpha, max atom move = 1 2.11513e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7527 | 0.7527 | 0.7527 | 0.0 | 68.22 Neigh | 0.20939 | 0.20939 | 0.20939 | 0.0 | 18.98 Comm | 0.041062 | 0.041062 | 0.041062 | 0.0 | 3.72 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.09928 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 Neighbor list builds = 207 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865111 -596.5507 -596.5507 1418.9865 -45.739855 -27.309571 4330.009 -596.5507 0 1865200 -596.60357 -596.60357 35.00943 151.15917 -207.37243 161.24155 -596.60357 0 1865300 -596.60435 -596.60435 -3.434205 -13.034652 -2.4219479 5.1539845 -596.60435 0 1865400 -596.60436 -596.60436 -15.024812 -10.180227 -13.393272 -21.500936 -596.60436 0 1865500 -596.60437 -596.60437 -0.10320777 -0.18617968 -0.080639397 -0.042804234 -596.60437 0 1865600 -596.60437 -596.60437 0.024380279 -0.081563781 0.13329147 0.021413152 -596.60437 0 1865700 -596.60437 -596.60437 0.0035284088 0.016825366 -0.0050538285 -0.0011863114 -596.60437 0 1865715 -596.60437 -596.60437 -0.002827829 0.0024061816 -0.0026305384 -0.0082591304 -596.60437 0 Loop time of 1.20373 on 1 procs for 604 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.550699887 -596.604365919 -596.604365919 Force two-norm initial, final = 7.56689 1.91409e-05 Force max component initial, final = 7.35053 1.40202e-05 Final line search alpha, max atom move = 1 1.40202e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85164 | 0.85164 | 0.85164 | 0.0 | 70.75 Neigh | 0.21016 | 0.21016 | 0.21016 | 0.0 | 17.46 Comm | 0.045652 | 0.045652 | 0.045652 | 0.0 | 3.79 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.07 Other | | 0.09523 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 212 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865715 -596.20964 -596.20964 1236.9785 -118.2518 -9.6770034 3838.8644 -596.20964 0 1865800 -596.25091 -596.25091 -7.456665 11.86927 -32.442078 -1.7971864 -596.25091 0 1865900 -596.25159 -596.25159 -2.0400814 -5.1764796 -1.0600003 0.11623554 -596.25159 0 1866000 -596.2516 -596.2516 -0.56510184 0.23952237 -0.89824267 -1.0365852 -596.2516 0 1866100 -596.2516 -596.2516 -0.074925914 0.012471459 -0.076876651 -0.16037255 -596.2516 0 1866200 -596.2516 -596.2516 -0.17530393 -0.26703322 -0.093722591 -0.165156 -596.2516 0 1866300 -596.2516 -596.2516 -0.0062143822 -0.012187297 -0.010824129 0.0043682789 -596.2516 0 1866366 -596.2516 -596.2516 -0.0035199541 -0.0020775709 -0.0047312059 -0.0037510854 -596.2516 0 Loop time of 1.69931 on 1 procs for 651 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.209638333 -596.251600317 -596.251600317 Force two-norm initial, final = 6.70774 1.13451e-05 Force max component initial, final = 6.5206 8.04012e-06 Final line search alpha, max atom move = 1 8.04012e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 61.78 Neigh | 0.39551 | 0.39551 | 0.39551 | 0.0 | 23.27 Comm | 0.081197 | 0.081197 | 0.081197 | 0.0 | 4.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.04 Other | | 0.1719 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866366 -595.92154 -595.92154 1036.063 -166.07918 2.8196708 3271.4486 -595.92154 0 1866400 -595.9501 -595.9501 -51.758472 -41.377805 -123.31338 9.4157648 -595.9501 0 1866500 -595.95241 -595.95241 7.1065257 11.215944 2.8165531 7.2870795 -595.95241 0 1866600 -595.95254 -595.95254 -3.7310168 -3.7685496 -6.322322 -1.1021787 -595.95254 0 1866700 -595.95254 -595.95254 0.88639448 2.3846826 0.92969427 -0.65519341 -595.95254 0 1866800 -595.95254 -595.95254 0.27044688 -0.17647631 1.0325782 -0.044761235 -595.95254 0 1866900 -595.95254 -595.95254 -0.24584302 -0.5383629 -0.46030322 0.26113707 -595.95254 0 1867000 -595.95254 -595.95254 0.034147566 0.056713516 -0.0267325 0.072461682 -595.95254 0 1867100 -595.95254 -595.95254 0.023336553 -0.00075635437 0.027592458 0.043173555 -595.95254 0 1867200 -595.95254 -595.95254 -0.02119137 -0.027672686 -0.062283865 0.026382442 -595.95254 0 1867300 -595.95254 -595.95254 -0.020775834 -0.042996162 0.0040104452 -0.023341785 -595.95254 0 1867400 -595.95254 -595.95254 -0.0037183895 0.0014017591 -0.016390207 0.0038332797 -595.95254 0 1867500 -595.95254 -595.95254 -3.4967984e-08 -4.6890781e-06 4.8550288e-06 -2.7085464e-07 -595.95254 0 1867511 -595.95254 -595.95254 -1.0672855e-06 -4.4973694e-06 2.2455357e-06 -9.5002284e-07 -595.95254 0 Loop time of 1.93701 on 1 procs for 1145 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.921542508 -595.952538788 -595.952538788 Force two-norm initial, final = 5.72151 8.9384e-09 Force max component initial, final = 5.55976 7.64715e-09 Final line search alpha, max atom move = 1 7.64715e-09 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 78.49 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 8.27 Comm | 0.06531 | 0.06531 | 0.06531 | 0.0 | 3.37 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.06 Other | | 0.1897 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867511 -595.68296 -595.68296 856.15688 -173.72325 10.682305 2731.5116 -595.68296 0 1867600 -595.7046 -595.7046 35.024999 24.04862 101.97807 -20.95169 -595.7046 0 1867700 -595.70478 -595.70478 -2.9175297 -3.3067396 -4.6894599 -0.75638967 -595.70478 0 1867800 -595.70479 -595.70479 -0.70768871 -2.9115115 -1.7167731 2.5052184 -595.70479 0 1867900 -595.70479 -595.70479 -0.12743679 -0.16276502 -0.1265354 -0.093009948 -595.70479 0 1868000 -595.70479 -595.70479 -0.050476919 -0.12629111 -0.058802445 0.033662797 -595.70479 0 1868100 -595.70479 -595.70479 -0.00084089257 -0.0019663699 -0.0033267942 0.0027704863 -595.70479 0 Loop time of 1.04427 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.682959536 -595.704789376 -595.704789376 Force two-norm initial, final = 4.77985 8.47852e-06 Force max component initial, final = 4.6443 5.65844e-06 Final line search alpha, max atom move = 1 5.65844e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70694 | 0.70694 | 0.70694 | 0.0 | 67.70 Neigh | 0.20599 | 0.20599 | 0.20599 | 0.0 | 19.73 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 4.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.07 Other | | 0.0866 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 214 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868100 -595.49149 -595.49149 670.62218 -185.41677 2.04452 2195.2388 -595.49149 0 1868200 -595.5057 -595.5057 -30.341668 -51.683492 -24.823534 -14.517976 -595.5057 0 1868300 -595.50581 -595.50581 30.065725 17.642878 40.461983 32.092316 -595.50581 0 1868400 -595.50582 -595.50582 -0.014346021 0.11898346 -0.10752675 -0.054494779 -595.50582 0 1868500 -595.50582 -595.50582 -8.9923049e-05 0.0042682501 -0.0019555084 -0.0025825109 -595.50582 0 1868600 -595.50582 -595.50582 -6.5127843e-05 -6.2962831e-05 -4.075392e-05 -9.1666777e-05 -595.50582 0 1868700 -595.50582 -595.50582 1.9351406e-07 8.8442158e-08 3.0583978e-07 1.8626025e-07 -595.50582 0 1868711 -595.50582 -595.50582 3.2955542e-08 4.5146338e-08 8.0268485e-08 -2.6548197e-08 -595.50582 0 Loop time of 1.07575 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.491493137 -595.505815747 -595.505815747 Force two-norm initial, final = 3.84713 3.86868e-10 Force max component initial, final = 3.73398 1.36572e-10 Final line search alpha, max atom move = 1 1.36572e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75619 | 0.75619 | 0.75619 | 0.0 | 70.29 Neigh | 0.18112 | 0.18112 | 0.18112 | 0.0 | 16.84 Comm | 0.044255 | 0.044255 | 0.044255 | 0.0 | 4.11 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.07 Other | | 0.09323 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 Neighbor list builds = 181 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868711 -595.34423 -595.34423 523.5421 -132.87916 8.0938057 1695.4117 -595.34423 0 1868800 -595.35273 -595.35273 -7.9527596 -12.146051 -2.9060049 -8.8062224 -595.35273 0 1868900 -595.35286 -595.35286 19.569631 27.541847 -2.5289486 33.695995 -595.35286 0 1869000 -595.35286 -595.35286 -0.56474189 -0.5853242 -0.97255026 -0.13635121 -595.35286 0 1869100 -595.35286 -595.35286 -0.14763542 -0.32207773 -1.1564606 1.0356321 -595.35286 0 1869200 -595.35286 -595.35286 -0.039670355 -0.017279791 -0.070979235 -0.030752039 -595.35286 0 1869238 -595.35286 -595.35286 0.0019866346 0.00035467918 0.0040101347 0.00159509 -595.35286 0 Loop time of 0.978963 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.344226998 -595.352862163 -595.352862163 Force two-norm initial, final = 2.9692 1.20048e-05 Force max component initial, final = 2.88473 6.8248e-06 Final line search alpha, max atom move = 1 6.8248e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67944 | 0.67944 | 0.67944 | 0.0 | 69.40 Neigh | 0.17267 | 0.17267 | 0.17267 | 0.0 | 17.64 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 4.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.08516 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51837 ave 51837 max 51837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51837 Ave neighs/atom = 446.871 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869238 -595.23912 -595.23912 362.45602 -107.31662 0.93490397 1193.7498 -595.23912 0 1869300 -595.2434 -595.2434 -17.707824 -1.9240997 -86.433415 35.234042 -595.2434 0 1869400 -595.24352 -595.24352 1.2458992 0.65253103 1.8604594 1.2247073 -595.24352 0 1869500 -595.24352 -595.24352 0.13906613 0.38793724 -2.1208955 2.1501566 -595.24352 0 1869600 -595.24352 -595.24352 0.15854109 -0.12515973 1.3217302 -0.72094717 -595.24352 0 1869700 -595.24352 -595.24352 0.29562477 0.037832942 0.16159283 0.68744854 -595.24352 0 1869800 -595.24352 -595.24352 -0.043367626 -0.095487401 0.11027456 -0.14489003 -595.24352 0 1869900 -595.24352 -595.24352 0.34426623 0.37278582 0.33077768 0.32923518 -595.24352 0 1869971 -595.24352 -595.24352 -0.012531139 -0.0076852436 -0.014046577 -0.015861595 -595.24352 0 Loop time of 1.19658 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.239117709 -595.243524864 -595.243524864 Force two-norm initial, final = 2.09339 6.32968e-05 Force max component initial, final = 2.03168 2.69955e-05 Final line search alpha, max atom move = 1 2.69955e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9178 | 0.9178 | 0.9178 | 0.0 | 76.70 Neigh | 0.11658 | 0.11658 | 0.11658 | 0.0 | 9.74 Comm | 0.04763 | 0.04763 | 0.04763 | 0.0 | 3.98 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.09 Other | | 0.1133 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869971 -595.17498 -595.17498 216.96312 -76.462819 3.9029263 723.44925 -595.17498 0 1870000 -595.17646 -595.17646 -31.451443 -35.215426 -22.654519 -36.484383 -595.17646 0 1870100 -595.17664 -595.17664 -6.4297113 -21.388042 -6.9643763 9.0632846 -595.17664 0 1870200 -595.17664 -595.17664 1.0471036 -0.87923841 1.287305 2.7332441 -595.17664 0 1870300 -595.17664 -595.17664 -1.1770344 -1.7293865 -2.2435716 0.44185485 -595.17664 0 1870400 -595.17664 -595.17664 -0.45630465 -0.88540351 -0.38345809 -0.10005235 -595.17664 0 1870500 -595.17664 -595.17664 0.0033981399 0.03291915 0.000520402 -0.023245133 -595.17664 0 1870600 -595.17664 -595.17664 1.9163722e-05 -3.8176896e-05 2.3449049e-05 7.2219013e-05 -595.17664 0 1870700 -595.17664 -595.17664 4.0839525e-08 3.7494052e-07 -2.2743489e-07 -2.498705e-08 -595.17664 0 1870784 -595.17664 -595.17664 1.2298617e-08 -1.5277078e-08 1.4383716e-08 3.7789212e-08 -595.17664 0 Loop time of 1.28314 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.174980744 -595.176640294 -595.176640294 Force two-norm initial, final = 1.27089 8.80747e-11 Force max component initial, final = 1.23149 6.43268e-11 Final line search alpha, max atom move = 1 6.43268e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99443 | 0.99443 | 0.99443 | 0.0 | 77.50 Neigh | 0.11883 | 0.11883 | 0.11883 | 0.0 | 9.26 Comm | 0.048775 | 0.048775 | 0.048775 | 0.0 | 3.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.07 Other | | 0.12 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870784 -595.15034 -595.15034 92.424406 -2.109668 -7.9879701 287.37085 -595.15034 0 1870800 -595.15056 -595.15056 -14.012065 -27.730258 -5.1861028 -9.1198336 -595.15056 0 1870900 -595.1506 -595.1506 -6.4735357 -8.5552248 -7.4982086 -3.3671738 -595.1506 0 1871000 -595.1506 -595.1506 -1.0069863 -2.6424503 -0.0090385657 -0.36947004 -595.1506 0 1871100 -595.1506 -595.1506 -0.080975546 -0.698409 0.10709398 0.34838838 -595.1506 0 1871200 -595.1506 -595.1506 0.00050812235 0.0035089993 0.00064427149 -0.0026289037 -595.1506 0 1871300 -595.1506 -595.1506 0.013250971 0.012773984 0.012814498 0.01416443 -595.1506 0 1871400 -595.1506 -595.1506 0.00010580056 4.2729825e-05 0.00011196075 0.00016271109 -595.1506 0 1871471 -595.1506 -595.1506 -0.000204113 -0.00096838969 0.00025387812 0.00010217256 -595.1506 0 Loop time of 1.12521 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.150341818 -595.150598912 -595.150598912 Force two-norm initial, final = 0.501703 1.96991e-06 Force max component initial, final = 0.489232 1.6487e-06 Final line search alpha, max atom move = 1 1.6487e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85891 | 0.85891 | 0.85891 | 0.0 | 76.33 Neigh | 0.11624 | 0.11624 | 0.11624 | 0.0 | 10.33 Comm | 0.043675 | 0.043675 | 0.043675 | 0.0 | 3.88 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.09 Other | | 0.1052 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871471 -595.16511 -595.16511 -53.568163 7.888225 -8.2986178 -160.2941 -595.16511 0 1871500 -595.16518 -595.16518 2.9517811 1.6878533 4.1403161 3.0271739 -595.16518 0 1871600 -595.16519 -595.16519 0.044790366 -2.3706393 1.9695757 0.53543467 -595.16519 0 1871700 -595.16519 -595.16519 -0.078334098 -0.039589765 -0.11235579 -0.08305674 -595.16519 0 1871800 -595.16519 -595.16519 -0.0021674735 -0.017695684 0.017955037 -0.0067617726 -595.16519 0 1871900 -595.16519 -595.16519 -0.0030171157 0.00096857253 -0.0065705729 -0.0034493468 -595.16519 0 1872000 -595.16519 -595.16519 -0.027174637 -0.048964704 -0.052925273 0.020366066 -595.16519 0 1872100 -595.16519 -595.16519 -0.013822616 -0.01703037 -0.0018408239 -0.022596653 -595.16519 0 1872200 -595.16519 -595.16519 -0.007594778 -0.0068516929 -0.0080373871 -0.0078952539 -595.16519 0 1872280 -595.16519 -595.16519 -4.2575274e-06 -7.9508306e-06 -1.4326296e-05 9.504545e-06 -595.16519 0 Loop time of 1.22289 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.165106622 -595.165187268 -595.165187268 Force two-norm initial, final = 0.280301 3.54702e-08 Force max component initial, final = 0.272904 2.43902e-08 Final line search alpha, max atom move = 1 2.43902e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99545 | 0.99545 | 0.99545 | 0.0 | 81.40 Neigh | 0.059757 | 0.059757 | 0.059757 | 0.0 | 4.89 Comm | 0.045234 | 0.045234 | 0.045234 | 0.0 | 3.70 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.08 Other | | 0.1212 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872280 -595.21909 -595.21909 -176.13321 54.01171 -6.9032005 -575.50814 -595.21909 0 1872300 -595.22003 -595.22003 10.291502 -5.0027369 11.803515 24.073727 -595.22003 0 1872400 -595.2202 -595.2202 -1.9236006 -4.7882188 -2.1843915 1.2018085 -595.2202 0 1872500 -595.2202 -595.2202 0.54067164 1.6254626 -0.52828328 0.52483556 -595.2202 0 1872600 -595.2202 -595.2202 0.0022345366 0.011561316 0.039966436 -0.044824142 -595.2202 0 1872700 -595.2202 -595.2202 -0.00037403658 -0.0011400128 0.0035225355 -0.0035046325 -595.2202 0 1872800 -595.2202 -595.2202 5.6269747e-06 -4.5316192e-05 -1.7788273e-05 7.9985389e-05 -595.2202 0 1872900 -595.2202 -595.2202 -5.7900174e-05 -0.00013339315 1.6645092e-05 -5.6952461e-05 -595.2202 0 1873000 -595.2202 -595.2202 -1.0864109e-07 -2.1454498e-07 -3.2766797e-08 -7.861148e-08 -595.2202 0 1873076 -595.2202 -595.2202 1.6523668e-09 -8.04255e-08 8.9530364e-08 -4.1477629e-09 -595.2202 0 Loop time of 1.23061 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.219089756 -595.220197695 -595.220197695 Force two-norm initial, final = 1.00987 2.10346e-10 Force max component initial, final = 0.979788 1.5241e-10 Final line search alpha, max atom move = 1 1.5241e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95587 | 0.95587 | 0.95587 | 0.0 | 77.67 Neigh | 0.11194 | 0.11194 | 0.11194 | 0.0 | 9.10 Comm | 0.047461 | 0.047461 | 0.047461 | 0.0 | 3.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.07 Other | | 0.1143 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51735 ave 51735 max 51735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51735 Ave neighs/atom = 445.991 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873076 -595.31384 -595.31384 -312.11546 79.638266 -18.795431 -997.18921 -595.31384 0 1873100 -595.31674 -595.31674 29.263466 219.94409 -55.343244 -76.810454 -595.31674 0 1873200 -595.31718 -595.31718 23.447509 -29.783015 45.585015 54.540528 -595.31718 0 1873300 -595.3172 -595.3172 -1.7397044 -4.2146446 -1.5146256 0.51015691 -595.3172 0 1873400 -595.3172 -595.3172 -0.97958976 -2.154094 -0.43786808 -0.34680723 -595.3172 0 1873500 -595.3172 -595.3172 0.035482714 0.12681164 -0.0014713393 -0.018892161 -595.3172 0 1873600 -595.3172 -595.3172 0.028817708 0.061285361 0.031592095 -0.0064243334 -595.3172 0 1873700 -595.3172 -595.3172 0.1527581 0.10285513 0.14752346 0.20789571 -595.3172 0 1873800 -595.3172 -595.3172 0.0023019001 -0.041909012 0.024733866 0.024080846 -595.3172 0 1873818 -595.3172 -595.3172 0.0010468536 0.00044285488 0.00019615913 0.0025015466 -595.3172 0 Loop time of 1.24353 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.313837088 -595.317196513 -595.317196513 Force two-norm initial, final = 1.74745 7.84975e-06 Force max component initial, final = 1.69753 4.25838e-06 Final line search alpha, max atom move = 1 4.25838e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90962 | 0.90962 | 0.90962 | 0.0 | 73.15 Neigh | 0.17097 | 0.17097 | 0.17097 | 0.0 | 13.75 Comm | 0.050474 | 0.050474 | 0.050474 | 0.0 | 4.06 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.08 Other | | 0.1112 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51751 ave 51751 max 51751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51751 Ave neighs/atom = 446.129 Neighbor list builds = 167 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873818 -595.45065 -595.45065 -438.9921 109.07322 -6.9534967 -1419.096 -595.45065 0 1873900 -595.45738 -595.45738 80.790134 133.00133 30.130164 79.238909 -595.45738 0 1874000 -595.4575 -595.4575 -20.254028 -21.512779 -15.039738 -24.209567 -595.4575 0 1874100 -595.45751 -595.45751 -1.2918296 5.9597076 -4.6685128 -5.1666835 -595.45751 0 1874200 -595.45751 -595.45751 0.35510272 0.94308552 -0.2069913 0.32921393 -595.45751 0 1874300 -595.45751 -595.45751 0.093200748 0.05688009 0.24712792 -0.024405767 -595.45751 0 1874376 -595.45751 -595.45751 0.068372719 0.21702872 -0.019489069 0.0075785053 -595.45751 0 Loop time of 1.04051 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.450654019 -595.4575097 -595.4575097 Force two-norm initial, final = 2.48488 0.000378602 Force max component initial, final = 2.41534 0.000369295 Final line search alpha, max atom move = 1 0.000369295 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72025 | 0.72025 | 0.72025 | 0.0 | 69.22 Neigh | 0.18512 | 0.18512 | 0.18512 | 0.0 | 17.79 Comm | 0.042851 | 0.042851 | 0.042851 | 0.0 | 4.12 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.07 Other | | 0.0914 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51863 ave 51863 max 51863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51863 Ave neighs/atom = 447.095 Neighbor list builds = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874376 -595.63131 -595.63131 -569.00783 130.96315 -9.7876881 -1828.199 -595.63131 0 1874400 -595.6418 -595.6418 -37.113836 -31.88993 -39.76445 -39.687129 -595.6418 0 1874500 -595.64287 -595.64287 -58.214781 -62.429938 -91.974405 -20.240001 -595.64287 0 1874600 -595.64293 -595.64293 2.0464625 3.8221929 4.5201491 -2.2029546 -595.64293 0 1874700 -595.64293 -595.64293 -1.4775809 -2.5893258 -0.21526087 -1.6281559 -595.64293 0 1874800 -595.64293 -595.64293 0.026013045 0.21018116 -0.34631429 0.21417226 -595.64293 0 1874900 -595.64293 -595.64293 -0.067669488 0.15836195 -0.085404111 -0.27596631 -595.64293 0 1875000 -595.64293 -595.64293 -0.0042675811 -0.0027426482 -0.0072468732 -0.0028132219 -595.64293 0 1875060 -595.64293 -595.64293 -0.00029757042 0.0011807594 -0.00099294818 -0.0010805225 -595.64293 0 Loop time of 1.20919 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.631311823 -595.642934323 -595.642934323 Force two-norm initial, final = 3.20023 4.89323e-06 Force max component initial, final = 3.11091 2.00854e-06 Final line search alpha, max atom move = 1 2.00854e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84683 | 0.84683 | 0.84683 | 0.0 | 70.03 Neigh | 0.20452 | 0.20452 | 0.20452 | 0.0 | 16.91 Comm | 0.051506 | 0.051506 | 0.051506 | 0.0 | 4.26 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.08 Other | | 0.1051 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875060 -595.85853 -595.85853 -692.11252 150.26271 1.3894456 -2227.9897 -595.85853 0 1875100 -595.87522 -595.87522 66.125159 -221.88794 213.35232 206.9111 -595.87522 0 1875200 -595.87614 -595.87614 -16.746843 108.65385 -45.673113 -113.22127 -595.87614 0 1875300 -595.8762 -595.8762 -1.7857282 2.136387 -2.9819026 -4.5116691 -595.8762 0 1875400 -595.8762 -595.8762 1.3107744 -4.0670015 4.8351965 3.1641283 -595.8762 0 1875500 -595.87621 -595.87621 -4.7210805 -7.6338109 -9.208833 2.6794023 -595.87621 0 1875600 -595.87621 -595.87621 -0.036705787 -0.12161779 -0.074882743 0.086383166 -595.87621 0 1875700 -595.87621 -595.87621 0.015429803 0.024287222 -0.040222756 0.062224944 -595.87621 0 1875763 -595.87621 -595.87621 -0.00084269622 -0.00014409134 -0.0015550174 -0.00082897988 -595.87621 0 Loop time of 1.26731 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.858527145 -595.876205938 -595.876205938 Force two-norm initial, final = 3.89947 4.0107e-06 Force max component initial, final = 3.79003 2.64435e-06 Final line search alpha, max atom move = 1 2.64435e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85826 | 0.85826 | 0.85826 | 0.0 | 67.72 Neigh | 0.25032 | 0.25032 | 0.25032 | 0.0 | 19.75 Comm | 0.053001 | 0.053001 | 0.053001 | 0.0 | 4.18 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.07 Other | | 0.1047 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 245 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875763 -596.13509 -596.13509 -827.66743 143.51671 -1.5580529 -2624.961 -596.13509 0 1875800 -596.15829 -596.15829 -7.6673072 15.895457 -3.620025 -35.277354 -596.15829 0 1875900 -596.16006 -596.16006 -4.5937559 -2.725812 0.19904343 -11.254499 -596.16006 0 1876000 -596.16018 -596.16018 7.6747384 3.8909921 8.1403551 10.992868 -596.16018 0 1876100 -596.16018 -596.16018 -1.8551745 -0.54270762 -2.2611569 -2.7616591 -596.16018 0 1876200 -596.16018 -596.16018 -0.12737885 -0.72449581 1.0034256 -0.66106631 -596.16018 0 1876300 -596.16018 -596.16018 0.011776394 0.029341373 -0.011234469 0.01722228 -596.16018 0 1876400 -596.16018 -596.16018 0.023561262 -0.0010383447 0.087376823 -0.015654694 -596.16018 0 1876500 -596.16018 -596.16018 -0.0091626385 -0.041386172 -0.022284849 0.036183106 -596.16018 0 1876600 -596.16018 -596.16018 -0.020636213 -0.0097948337 -0.050278391 -0.0018354129 -596.16018 0 1876700 -596.16018 -596.16018 -0.0021595113 -0.003730311 -0.0018517643 -0.00089645862 -596.16018 0 1876800 -596.16018 -596.16018 -0.0013513441 -0.00080662606 -0.00065188891 -0.0025955172 -596.16018 0 1876870 -596.16018 -596.16018 7.5989199e-05 7.9379226e-05 7.5368564e-05 7.3219807e-05 -596.16018 0 Loop time of 1.84909 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.135088215 -596.16018191 -596.16018191 Force two-norm initial, final = 4.59127 2.24075e-07 Force max component initial, final = 4.46364 1.34915e-07 Final line search alpha, max atom move = 1 1.34915e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 76.19 Neigh | 0.19309 | 0.19309 | 0.19309 | 0.0 | 10.44 Comm | 0.071305 | 0.071305 | 0.071305 | 0.0 | 3.86 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.08 Other | | 0.174 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876870 -596.46341 -596.46341 -965.52808 112.70656 1.0760656 -3010.3669 -596.46341 0 1876900 -596.49436 -596.49436 81.095684 -85.11813 135.9276 192.47759 -596.49436 0 1877000 -596.49699 -596.49699 -175.91019 -81.319668 -215.99775 -230.41315 -596.49699 0 1877100 -596.49716 -596.49716 1.5140354 -13.294309 3.8445807 13.991835 -596.49716 0 1877200 -596.49716 -596.49716 4.2688177 7.5028129 0.42276962 4.8808706 -596.49716 0 1877300 -596.49716 -596.49716 1.0880324 0.95530833 0.74198905 1.5667997 -596.49716 0 1877400 -596.49716 -596.49716 -0.27100825 -0.20283045 -0.17140027 -0.43879404 -596.49716 0 1877500 -596.49716 -596.49716 0.0089243778 -0.023238666 0.057531039 -0.0075192403 -596.49716 0 1877600 -596.49716 -596.49716 0.013845532 0.026480101 -0.019521477 0.034577972 -596.49716 0 1877700 -596.49716 -596.49716 0.0002369739 0.00043810661 0.00017987151 9.2943577e-05 -596.49716 0 1877800 -596.49716 -596.49716 3.5759627e-08 1.0138392e-06 -1.4249059e-07 -7.6406968e-07 -596.49716 0 1877850 -596.49716 -596.49716 2.302696e-09 -2.5113112e-08 -3.0580437e-08 6.2601637e-08 -596.49716 0 Loop time of 1.65289 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.463413129 -596.497164105 -596.497164105 Force two-norm initial, final = 5.26184 1.36025e-10 Force max component initial, final = 5.11674 1.06405e-10 Final line search alpha, max atom move = 1 1.06405e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 74.05 Neigh | 0.21141 | 0.21141 | 0.21141 | 0.0 | 12.79 Comm | 0.065585 | 0.065585 | 0.065585 | 0.0 | 3.97 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.02 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.08 Other | | 0.1503 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877850 -596.84489 -596.84489 -1105.0052 61.737092 16.109094 -3392.8617 -596.84489 0 1877900 -596.88604 -596.88604 -448.87873 -230.91179 -586.59726 -529.12715 -596.88604 0 1878000 -596.88819 -596.88819 -8.6108472 -7.4654918 -9.0977678 -9.2692822 -596.88819 0 1878100 -596.88827 -596.88827 -10.345904 -8.2764526 -15.902485 -6.8587737 -596.88827 0 1878200 -596.88828 -596.88828 0.76538016 0.62910026 1.0058993 0.66114093 -596.88828 0 1878300 -596.88828 -596.88828 -0.39152775 1.4796029 0.79064423 -3.4448304 -596.88828 0 1878381 -596.88828 -596.88828 0.088374883 0.17722267 -0.046269281 0.13417127 -596.88828 0 Loop time of 1.00979 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.844891132 -596.888278543 -596.888278543 Force two-norm initial, final = 5.92597 0.000440497 Force max component initial, final = 5.76393 0.000300876 Final line search alpha, max atom move = 1 0.000300876 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64916 | 0.64916 | 0.64916 | 0.0 | 64.29 Neigh | 0.23585 | 0.23585 | 0.23585 | 0.0 | 23.36 Comm | 0.043686 | 0.043686 | 0.043686 | 0.0 | 4.33 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.07 Other | | 0.08023 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 232 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878381 -597.27847 -597.27847 -1216.09 -16.398016 37.766981 -3669.6389 -597.27847 0 1878400 -597.3237 -597.3237 -386.28293 -86.300586 -191.48343 -881.06476 -597.3237 0 1878500 -597.33083 -597.33083 -1.283428 -6.7325854 4.4883151 -1.6060136 -597.33083 0 1878600 -597.33107 -597.33107 3.5956657 4.0252895 6.8159478 -0.05424014 -597.33107 0 1878700 -597.33108 -597.33108 -0.5926477 -2.5067486 2.7221207 -1.9933152 -597.33108 0 1878800 -597.33108 -597.33108 0.48947562 0.38463417 0.7281594 0.35563329 -597.33108 0 1878900 -597.33108 -597.33108 0.00056138228 0.04289506 0.003657983 -0.044868896 -597.33108 0 1879000 -597.33108 -597.33108 0.009724177 0.010044242 0.010212443 0.0089158461 -597.33108 0 1879100 -597.33108 -597.33108 -0.00031886696 0.009532585 0.0085030338 -0.01899222 -597.33108 0 1879200 -597.33108 -597.33108 -1.3572728e-07 1.1587089e-06 -1.0976419e-06 -4.6824877e-07 -597.33108 0 1879264 -597.33108 -597.33108 -8.289675e-08 -1.2713882e-07 -2.8931275e-08 -9.2620153e-08 -597.33108 0 Loop time of 1.49092 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.27847197 -597.331082453 -597.331082453 Force two-norm initial, final = 6.41272 3.17909e-10 Force max component initial, final = 6.23058 2.15711e-10 Final line search alpha, max atom move = 1 2.15711e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 71.26 Neigh | 0.23623 | 0.23623 | 0.23623 | 0.0 | 15.84 Comm | 0.06135 | 0.06135 | 0.06135 | 0.0 | 4.11 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.07 Other | | 0.1296 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 243 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879264 -597.75651 -597.75651 -1309.7317 -127.7352 74.685957 -3876.1459 -597.75651 0 1879300 -597.81257 -597.81257 -254.36092 99.701212 -456.81709 -405.96689 -597.81257 0 1879400 -597.81651 -597.81651 50.898455 135.41101 -4.6827164 21.967072 -597.81651 0 1879500 -597.81667 -597.81667 -18.800717 -25.276408 -13.167924 -17.957819 -597.81667 0 1879600 -597.81668 -597.81668 -2.4538899 -1.4051544 -1.226092 -4.7304233 -597.81668 0 1879700 -597.81669 -597.81669 -0.40583334 -0.73404878 -0.77701237 0.29356114 -597.81669 0 1879800 -597.81669 -597.81669 -0.18011323 -0.68614119 0.12090121 0.024900276 -597.81669 0 1879868 -597.81669 -597.81669 -0.022637946 -0.022067415 0.020245221 -0.066091645 -597.81669 0 Loop time of 1.12157 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.75651496 -597.81668572 -597.81668572 Force two-norm initial, final = 6.77999 0.00013399 Force max component initial, final = 6.57717 0.000112153 Final line search alpha, max atom move = 1 0.000112153 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75561 | 0.75561 | 0.75561 | 0.0 | 67.37 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 19.81 Comm | 0.047814 | 0.047814 | 0.047814 | 0.0 | 4.26 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.08 Other | | 0.09492 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 211 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879868 -598.26178 -598.26178 -1342.767 -269.92712 161.39879 -3919.7728 -598.26178 0 1879900 -598.31936 -598.31936 -12.486301 1065.9169 -832.61141 -270.76442 -598.31936 0 1880000 -598.3248 -598.3248 8.3650948 -27.995535 -12.493558 65.584377 -598.3248 0 1880100 -598.32496 -598.32496 -0.92274879 -3.1570041 -3.1986689 3.5874266 -598.32496 0 1880200 -598.32497 -598.32497 1.2331232 2.6532062 1.0528407 -0.0066772481 -598.32497 0 1880300 -598.32498 -598.32498 -1.016878 -2.013411 3.7086925 -4.7459154 -598.32498 0 1880400 -598.32498 -598.32498 -0.044126824 -0.042528061 -0.044614624 -0.045237787 -598.32498 0 1880500 -598.32498 -598.32498 -0.00014769685 -0.0007497712 -0.0003466834 0.00065336404 -598.32498 0 1880600 -598.32498 -598.32498 2.0255844e-07 3.510967e-06 3.2094765e-06 -6.1127682e-06 -598.32498 0 1880642 -598.32498 -598.32498 2.1308138e-09 1.0992625e-08 -2.9208581e-09 -1.6793254e-09 -598.32498 0 Loop time of 1.42701 on 1 procs for 774 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.261777628 -598.324976574 -598.324976574 Force two-norm initial, final = 6.87537 1.30691e-10 Force max component initial, final = 6.64695 2.98944e-11 Final line search alpha, max atom move = 1 2.98944e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96814 | 0.96814 | 0.96814 | 0.0 | 67.84 Neigh | 0.27677 | 0.27677 | 0.27677 | 0.0 | 19.40 Comm | 0.060399 | 0.060399 | 0.060399 | 0.0 | 4.23 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.15 Other | | 0.1194 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 Neighbor list builds = 266 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880642 -598.76251 -598.76251 -1302.8511 -457.07675 274.39684 -3725.8733 -598.76251 0 1880700 -598.81851 -598.81851 60.745521 1.5840401 89.51127 91.141253 -598.81851 0 1880800 -598.8204 -598.8204 -1.9150067 3.4375726 -22.277391 13.094798 -598.8204 0 1880900 -598.82057 -598.82057 -2.8719483 -12.689947 -2.2558845 6.3299867 -598.82057 0 1881000 -598.82058 -598.82058 -0.015346327 -0.13761983 0.18281242 -0.091231576 -598.82058 0 1881100 -598.82058 -598.82058 0.0011180238 0.00441404 0.0030710571 -0.0041310257 -598.82058 0 1881200 -598.82058 -598.82058 0.0042903067 0.0022055382 0.0089362422 0.0017291397 -598.82058 0 1881300 -598.82058 -598.82058 7.6980715e-05 3.7325337e-05 0.00022894863 -3.533182e-05 -598.82058 0 1881400 -598.82058 -598.82058 2.6233347e-06 3.3173231e-08 5.304999e-06 2.5318318e-06 -598.82058 0 1881500 -598.82058 -598.82058 6.0354613e-08 7.5770875e-08 5.9679233e-08 4.5613729e-08 -598.82058 0 1881502 -598.82058 -598.82058 -8.0077588e-09 -1.6872121e-08 -1.9010183e-09 -5.250137e-09 -598.82058 0 Loop time of 1.54009 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.76251484 -598.820576534 -598.820576534 Force two-norm initial, final = 6.58105 5.49747e-11 Force max component initial, final = 6.31414 2.85736e-11 Final line search alpha, max atom move = 1 2.85736e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 69.31 Neigh | 0.27344 | 0.27344 | 0.27344 | 0.0 | 17.75 Comm | 0.064516 | 0.064516 | 0.064516 | 0.0 | 4.19 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.07 Other | | 0.1332 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52066 ave 52066 max 52066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52066 Ave neighs/atom = 448.845 Neighbor list builds = 266 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881502 -599.20833 -599.20833 -1170.319 -675.25445 412.8794 -3248.582 -599.20833 0 1881600 -599.25119 -599.25119 -4.9679423 -9.5396944 7.0189 -12.383032 -599.25119 0 1881700 -599.25177 -599.25177 -2.4492415 0.17575092 -8.4978006 0.97432516 -599.25177 0 1881800 -599.25178 -599.25178 2.9593523 4.6386897 -2.2636042 6.5029714 -599.25178 0 1881900 -599.25178 -599.25178 -1.6338841 -1.6782303 -1.8271026 -1.3963195 -599.25178 0 1882000 -599.25178 -599.25178 -0.23263456 -0.43352641 0.21097894 -0.47535621 -599.25178 0 1882100 -599.25178 -599.25178 0.45542313 1.5407325 0.92239548 -1.0968586 -599.25178 0 1882200 -599.25178 -599.25178 -0.068293477 -0.45508202 0.067914017 0.18228757 -599.25178 0 1882300 -599.25178 -599.25178 -0.0095120136 -0.028212548 0.056059723 -0.056383216 -599.25178 0 1882381 -599.25178 -599.25178 0.0014209995 0.00048403877 0.0010043501 0.0027746096 -599.25178 0 Loop time of 1.57128 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.208330546 -599.251783983 -599.251783983 Force two-norm initial, final = 5.83751 1.00552e-05 Force max component initial, final = 5.5021 4.69992e-06 Final line search alpha, max atom move = 1 4.69992e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 70.72 Neigh | 0.25315 | 0.25315 | 0.25315 | 0.0 | 16.11 Comm | 0.065786 | 0.065786 | 0.065786 | 0.0 | 4.19 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.07 Other | | 0.1398 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52074 ave 52074 max 52074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52074 Ave neighs/atom = 448.914 Neighbor list builds = 248 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882381 -599.53897 -599.53897 -880.76974 -922.35799 622.02895 -2341.9802 -599.53897 0 1882400 -599.55834 -599.55834 44.924044 2.5803709 164.13343 -31.941663 -599.55834 0 1882500 -599.5612 -599.5612 137.71426 185.84412 236.17339 -8.8747336 -599.5612 0 1882600 -599.56135 -599.56135 1.4786173 1.4204795 1.9263466 1.0890257 -599.56135 0 1882700 -599.56136 -599.56136 -0.81670435 0.66286713 -0.1952967 -2.9176835 -599.56136 0 1882800 -599.56136 -599.56136 -0.05227296 0.023026026 0.40570136 -0.58554626 -599.56136 0 1882900 -599.56136 -599.56136 0.30459891 0.46294618 0.26304084 0.1878097 -599.56136 0 1883000 -599.56136 -599.56136 0.13882666 0.072819959 0.072242842 0.27141717 -599.56136 0 1883100 -599.56136 -599.56136 0.0024032961 0.094528777 0.20057073 -0.28788962 -599.56136 0 1883200 -599.56136 -599.56136 0.00010241482 9.0739407e-05 0.00013861412 7.7890925e-05 -599.56136 0 1883226 -599.56136 -599.56136 1.1928124e-05 0.0001338363 -1.6348632e-05 -8.1703292e-05 -599.56136 0 Loop time of 1.37621 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.538974337 -599.561358673 -599.561358673 Force two-norm initial, final = 4.50965 3.57262e-07 Force max component initial, final = 3.96466 2.26516e-07 Final line search alpha, max atom move = 1 2.26516e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 73.83 Neigh | 0.1827 | 0.1827 | 0.1827 | 0.0 | 13.28 Comm | 0.054273 | 0.054273 | 0.054273 | 0.0 | 3.94 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.07 Other | | 0.1219 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883226 -599.70533 -599.70533 -417.38493 -971.62305 843.75306 -1124.2848 -599.70533 0 1883300 -599.7106 -599.7106 32.327351 41.554358 39.869818 15.557877 -599.7106 0 1883400 -599.71078 -599.71078 -0.70018989 -0.90134241 -2.4365945 1.2373672 -599.71078 0 1883500 -599.71078 -599.71078 6.5797891 6.91703 8.8328296 3.9895077 -599.71078 0 1883600 -599.71078 -599.71078 -0.046387664 -0.17858712 0.065909245 -0.026485119 -599.71078 0 1883700 -599.71078 -599.71078 -0.0014107093 -0.00010689279 -0.0024564261 -0.0016688091 -599.71078 0 1883800 -599.71078 -599.71078 6.4440049e-05 0.00018833902 6.3886898e-05 -5.8905772e-05 -599.71078 0 1883900 -599.71078 -599.71078 1.0153302e-05 -3.871458e-05 -0.00015737166 0.00022654614 -599.71078 0 1884000 -599.71078 -599.71078 -2.3044722e-08 -3.151431e-08 -1.8927988e-08 -1.8691868e-08 -599.71078 0 1884064 -599.71078 -599.71078 1.0504294e-08 4.3215997e-08 4.8985082e-09 -1.6601624e-08 -599.71078 0 Loop time of 1.38606 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.705328453 -599.710780149 -599.710780149 Force two-norm initial, final = 2.93642 7.90506e-11 Force max component initial, final = 1.90262 7.31387e-11 Final line search alpha, max atom move = 1 7.31387e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 75.33 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 11.22 Comm | 0.055578 | 0.055578 | 0.055578 | 0.0 | 4.01 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.08 Other | | 0.1294 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884064 -599.70169 -599.70169 26.052563 -990.58449 997.1895 71.552684 -599.70169 0 1884100 -599.70216 -599.70216 -3.4935423 -12.582072 4.3061122 -2.2046665 -599.70216 0 1884200 -599.70217 -599.70217 -0.18975237 -0.10260295 -0.56202767 0.095373503 -599.70217 0 1884300 -599.70217 -599.70217 -0.13627392 -0.2503417 -0.1080923 -0.05038776 -599.70217 0 1884400 -599.70217 -599.70217 -0.0025490121 -0.020977677 0.0082062737 0.0051243669 -599.70217 0 1884500 -599.70217 -599.70217 -7.043598e-05 0.00053192599 0.0011066906 -0.0018499246 -599.70217 0 1884600 -599.70217 -599.70217 -4.1034799e-06 -5.318108e-06 -2.227066e-06 -4.7652657e-06 -599.70217 0 1884700 -599.70217 -599.70217 1.0955918e-07 4.7148344e-07 -1.001526e-07 -4.2653309e-08 -599.70217 0 1884770 -599.70217 -599.70217 -1.9308041e-08 -2.5572714e-08 -2.5776985e-09 -2.977371e-08 -599.70217 0 Loop time of 1.04927 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.701691613 -599.702166128 -599.702166128 Force two-norm initial, final = 2.38159 7.41859e-11 Force max component initial, final = 1.68728 5.03781e-11 Final line search alpha, max atom move = 1 5.03781e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87528 | 0.87528 | 0.87528 | 0.0 | 83.42 Neigh | 0.031267 | 0.031267 | 0.031267 | 0.0 | 2.98 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 3.58 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.1042 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884770 -599.72902 -599.72902 -77.561118 -13.824852 -10.575206 -208.2833 -599.72902 0 1884800 -599.72917 -599.72917 1.9850288 9.0888235 -0.63116367 -2.5025735 -599.72917 0 1884900 -599.72919 -599.72919 1.921925 3.6958913 -1.6751402 3.7450238 -599.72919 0 1885000 -599.72919 -599.72919 -0.038649944 0.38599977 -0.23163276 -0.27031685 -599.72919 0 1885100 -599.72919 -599.72919 0.026971459 -0.025780662 0.30641186 -0.19971682 -599.72919 0 1885200 -599.72919 -599.72919 -0.010077157 -0.0071496706 0.0061453382 -0.029227138 -599.72919 0 1885300 -599.72919 -599.72919 0.0032869071 -0.0049589719 0.0096040626 0.0052156307 -599.72919 0 1885400 -599.72919 -599.72919 2.7663536e-06 0.00016844466 -0.00012396819 -3.617741e-05 -599.72919 0 1885486 -599.72919 -599.72919 2.7164913e-07 5.4132295e-07 -6.7697204e-08 3.4132165e-07 -599.72919 0 Loop time of 1.11819 on 1 procs for 716 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.729015159 -599.72918566 -599.72918566 Force two-norm initial, final = 0.366177 7.66048e-09 Force max component initial, final = 0.352427 1.79475e-09 Final line search alpha, max atom move = 1 1.79475e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91298 | 0.91298 | 0.91298 | 0.0 | 81.65 Neigh | 0.055717 | 0.055717 | 0.055717 | 0.0 | 4.98 Comm | 0.041038 | 0.041038 | 0.041038 | 0.0 | 3.67 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.08 Other | | 0.1073 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885486 -599.60393 -599.60393 364.32765 -932.29294 1064.1687 961.10714 -599.60393 0 1885500 -599.60711 -599.60711 -43.113112 -23.434189 -35.630975 -70.274172 -599.60711 0 1885600 -599.60778 -599.60778 -16.849405 -5.7565797 -31.528233 -13.263403 -599.60778 0 1885700 -599.60779 -599.60779 -1.7521936 1.7049344 -4.3784939 -2.5830213 -599.60779 0 1885800 -599.60779 -599.60779 0.14618868 -0.27466246 -0.30433551 1.017564 -599.60779 0 1885879 -599.60779 -599.60779 0.040498754 -0.06798069 0.13933635 0.0501406 -599.60779 0 Loop time of 0.680282 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.603926592 -599.607789907 -599.607789907 Force two-norm initial, final = 2.92699 0.000376674 Force max component initial, final = 1.80058 0.000235733 Final line search alpha, max atom move = 1 0.000235733 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48349 | 0.48349 | 0.48349 | 0.0 | 71.07 Neigh | 0.11059 | 0.11059 | 0.11059 | 0.0 | 16.26 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 4.02 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.06 Other | | 0.05833 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885879 -599.4124 -599.4124 595.28846 -766.12477 1022.0409 1529.9492 -599.4124 0 1885900 -599.41979 -599.41979 -103.06883 -183.05083 -5.878307 -120.27736 -599.41979 0 1886000 -599.42099 -599.42099 -12.086073 8.3302236 -32.629897 -11.958545 -599.42099 0 1886100 -599.42102 -599.42102 -6.2027805 -19.587067 5.7393413 -4.7606158 -599.42102 0 1886200 -599.42102 -599.42102 0.13792118 -0.019714927 0.10015007 0.33332839 -599.42102 0 1886300 -599.42102 -599.42102 0.079433733 0.079205396 0.1541268 0.0049689997 -599.42102 0 1886400 -599.42102 -599.42102 5.685145e-06 4.4939422e-05 6.0463493e-06 -3.3930337e-05 -599.42102 0 1886500 -599.42102 -599.42102 -1.8399245e-07 1.3062959e-07 -2.708784e-07 -4.1172854e-07 -599.42102 0 1886570 -599.42102 -599.42102 1.3005842e-07 6.0254341e-08 1.48988e-07 1.8093292e-07 -599.42102 0 Loop time of 1.21728 on 1 procs for 691 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.412400012 -599.421017978 -599.421017978 Force two-norm initial, final = 3.44172 4.14495e-10 Force max component initial, final = 2.58901 3.06162e-10 Final line search alpha, max atom move = 1 3.06162e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9046 | 0.9046 | 0.9046 | 0.0 | 74.31 Neigh | 0.15168 | 0.15168 | 0.15168 | 0.0 | 12.46 Comm | 0.048948 | 0.048948 | 0.048948 | 0.0 | 4.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.1109 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886570 -599.20623 -599.20623 687.23481 -624.03647 927.88238 1757.8585 -599.20623 0 1886600 -599.21593 -599.21593 -86.909362 -187.70504 -172.74786 99.724815 -599.21593 0 1886700 -599.21671 -599.21671 -2.4327129 30.795812 -34.680439 -3.413512 -599.21671 0 1886800 -599.21673 -599.21673 -4.7836192 -1.7939553 -9.0953011 -3.4616013 -599.21673 0 1886900 -599.21673 -599.21673 0.52061003 -0.39008524 0.72624468 1.2256706 -599.21673 0 1887000 -599.21673 -599.21673 -0.028199268 -0.295787 0.072866902 0.13832229 -599.21673 0 1887100 -599.21673 -599.21673 -0.018654602 0.0080205375 -0.12497483 0.060990485 -599.21673 0 1887200 -599.21673 -599.21673 -0.011640848 0.049071145 -0.093628159 0.0096344713 -599.21673 0 1887268 -599.21673 -599.21673 -0.016718842 0.033822169 -0.13101662 0.047037928 -599.21673 0 Loop time of 1.14372 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.206230289 -599.216731595 -599.216731595 Force two-norm initial, final = 3.60712 0.000270811 Force max component initial, final = 2.97528 0.000221781 Final line search alpha, max atom move = 1 0.000221781 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85295 | 0.85295 | 0.85295 | 0.0 | 74.58 Neigh | 0.14263 | 0.14263 | 0.14263 | 0.0 | 12.47 Comm | 0.045268 | 0.045268 | 0.045268 | 0.0 | 3.96 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.1018 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887268 -599.01825 -599.01825 604.84504 -509.09174 753.97866 1569.6482 -599.01825 0 1887300 -599.02626 -599.02626 -97.095026 248.4627 -275.99819 -263.74958 -599.02626 0 1887400 -599.027 -599.027 -15.81056 26.702512 -31.464462 -42.66973 -599.027 0 1887500 -599.02708 -599.02708 -3.3840927 6.1470345 -2.229314 -14.069999 -599.02708 0 1887600 -599.02708 -599.02708 0.21707137 -1.3853886 2.4169537 -0.38035102 -599.02708 0 1887700 -599.02708 -599.02708 0.34947795 0.33994802 0.3946858 0.31380002 -599.02708 0 1887800 -599.02708 -599.02708 -0.032395353 0.017383876 -0.24133924 0.1267693 -599.02708 0 1887829 -599.02708 -599.02708 0.13400669 0.098462866 0.24461561 0.058941599 -599.02708 0 Loop time of 1.00267 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.018251177 -599.027081806 -599.027081806 Force two-norm initial, final = 3.15085 0.000498724 Force max component initial, final = 2.65736 0.000414183 Final line search alpha, max atom move = 1 0.000414183 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70434 | 0.70434 | 0.70434 | 0.0 | 70.25 Neigh | 0.16848 | 0.16848 | 0.16848 | 0.0 | 16.80 Comm | 0.041979 | 0.041979 | 0.041979 | 0.0 | 4.19 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.08695 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887829 -598.86562 -598.86562 504.30433 -370.72885 576.10784 1307.534 -598.86562 0 1887900 -598.87144 -598.87144 20.970594 45.294077 29.978865 -12.361159 -598.87144 0 1888000 -598.87161 -598.87161 -5.447075 -3.9824635 -10.801341 -1.5574205 -598.87161 0 1888100 -598.87162 -598.87162 -1.4165897 -3.5206811 -2.0042676 1.2751796 -598.87162 0 1888200 -598.87162 -598.87162 -0.19244995 -0.18229021 -0.16295435 -0.23210528 -598.87162 0 1888300 -598.87162 -598.87162 0.059238858 0.076953496 -0.037598752 0.13836183 -598.87162 0 1888400 -598.87162 -598.87162 0.087968394 0.11220817 -0.042843138 0.19454015 -598.87162 0 1888500 -598.87162 -598.87162 0.18167175 0.075500399 0.40554797 0.063966892 -598.87162 0 1888600 -598.87162 -598.87162 -0.001802035 0.019834903 0.034076381 -0.059317389 -598.87162 0 1888700 -598.87162 -598.87162 -0.00013115698 -9.8903165e-05 -6.2132583e-05 -0.00023243519 -598.87162 0 1888757 -598.87162 -598.87162 7.069259e-06 2.4547289e-05 -6.1423803e-06 2.8028687e-06 -598.87162 0 Loop time of 1.54385 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.86562396 -598.871621009 -598.871621009 Force two-norm initial, final = 2.56481 1.01895e-07 Force max component initial, final = 2.21408 4.15773e-08 Final line search alpha, max atom move = 1 4.15773e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 75.89 Neigh | 0.16681 | 0.16681 | 0.16681 | 0.0 | 10.80 Comm | 0.060363 | 0.060363 | 0.060363 | 0.0 | 3.91 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.08 Other | | 0.1436 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888757 -598.75821 -598.75821 350.46349 -237.81807 373.28576 915.92276 -598.75821 0 1888800 -598.76104 -598.76104 38.07888 78.072409 -19.444499 55.608729 -598.76104 0 1888900 -598.76121 -598.76121 0.99819651 1.878577 0.1152563 1.0007562 -598.76121 0 1889000 -598.76122 -598.76122 0.34132324 0.1288812 -0.0037350325 0.89882356 -598.76122 0 1889100 -598.76122 -598.76122 -0.18080335 -0.13350568 -0.1941313 -0.21477307 -598.76122 0 1889200 -598.76122 -598.76122 -0.02704406 -0.0024856838 -0.15380271 0.075156209 -598.76122 0 1889300 -598.76122 -598.76122 -0.02293372 0.16989809 -0.10624173 -0.13245752 -598.76122 0 1889400 -598.76122 -598.76122 -0.007859644 -0.026701135 -0.045408164 0.048530367 -598.76122 0 1889500 -598.76122 -598.76122 0.015360425 0.028787655 0.038060438 -0.020766818 -598.76122 0 1889600 -598.76122 -598.76122 0.0049585999 0.017650281 0.0045911424 -0.0073656234 -598.76122 0 1889700 -598.76122 -598.76122 0.0012288464 0.00067858462 0.0017675156 0.001240439 -598.76122 0 1889800 -598.76122 -598.76122 -8.3378048e-06 -5.53599e-06 -5.1920881e-06 -1.4285336e-05 -598.76122 0 1889900 -598.76122 -598.76122 -6.9696925e-08 -2.0238639e-07 -6.0051002e-08 5.3346613e-08 -598.76122 0 1890000 -598.76122 -598.76122 1.6879744e-08 9.282135e-10 3.0028677e-08 1.9682343e-08 -598.76122 0 Loop time of 2.00584 on 1 procs for 1243 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.75820862 -598.761215615 -598.761215615 Force two-norm initial, final = 1.76983 6.36211e-11 Force max component initial, final = 1.55124 5.0863e-11 Final line search alpha, max atom move = 1 5.0863e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5973 | 1.5973 | 1.5973 | 0.0 | 79.63 Neigh | 0.13213 | 0.13213 | 0.13213 | 0.0 | 6.59 Comm | 0.076789 | 0.076789 | 0.076789 | 0.0 | 3.83 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.02 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.08 Other | | 0.1977 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890000 -598.70102 -598.70102 185.23458 -127.95528 194.0765 489.58252 -598.70102 0 1890100 -598.70188 -598.70188 9.5594382 9.2663496 32.903414 -13.491449 -598.70188 0 1890200 -598.7019 -598.7019 -1.9265981 -0.68000852 -3.2728816 -1.8269041 -598.7019 0 1890300 -598.7019 -598.7019 -0.20571803 -0.85602593 -0.071384819 0.31025667 -598.7019 0 1890400 -598.7019 -598.7019 0.038864079 -0.14252554 0.05232034 0.20679744 -598.7019 0 1890500 -598.7019 -598.7019 -0.011041173 0.026223264 -0.0065045993 -0.052842182 -598.7019 0 1890600 -598.7019 -598.7019 0.00020083131 -0.00076924971 -0.00062126611 0.0019930098 -598.7019 0 1890700 -598.7019 -598.7019 0.0035142692 0.0064945152 0.0073721211 -0.0033238288 -598.7019 0 1890800 -598.7019 -598.7019 4.7234359e-07 2.6942913e-07 8.5865088e-07 2.8895075e-07 -598.7019 0 1890872 -598.7019 -598.7019 8.6910512e-10 -2.7711663e-09 -6.8181436e-09 1.2196625e-08 -598.7019 0 Loop time of 1.29394 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.701020875 -598.70189813 -598.70189813 Force two-norm initial, final = 0.943444 4.96134e-11 Force max component initial, final = 0.829281 2.06591e-11 Final line search alpha, max atom move = 1 2.06591e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 82.21 Neigh | 0.053563 | 0.053563 | 0.053563 | 0.0 | 4.14 Comm | 0.048417 | 0.048417 | 0.048417 | 0.0 | 3.74 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.08 Other | | 0.1268 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890872 -598.69584 -598.69584 9.4482202 -36.058115 16.477377 47.9254 -598.69584 0 1890900 -598.69585 -598.69585 -2.16541 -1.7054921 -0.51871025 -4.2720276 -598.69585 0 1891000 -598.69585 -598.69585 0.098703018 0.063995306 0.12223581 0.10987794 -598.69585 0 1891100 -598.69585 -598.69585 0.055044687 0.052833085 0.021618963 0.090682012 -598.69585 0 1891200 -598.69585 -598.69585 0.050056269 0.048793916 0.061282169 0.040092723 -598.69585 0 1891300 -598.69585 -598.69585 -0.024481556 -0.033680718 -0.042414894 0.0026509448 -598.69585 0 1891400 -598.69585 -598.69585 -0.0085814872 -0.004715305 -0.013603145 -0.0074260115 -598.69585 0 1891500 -598.69585 -598.69585 -0.00078808745 0.00049294908 0.0025186698 -0.0053758812 -598.69585 0 1891582 -598.69585 -598.69585 3.9860764e-05 1.9936735e-05 4.6304911e-06 9.5015064e-05 -598.69585 0 Loop time of 1.01407 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69584272 -598.695853386 -598.695853386 Force two-norm initial, final = 0.108243 7.89166e-07 Force max component initial, final = 0.0811843 1.79512e-07 Final line search alpha, max atom move = 1 1.79512e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85689 | 0.85689 | 0.85689 | 0.0 | 84.50 Neigh | 0.018796 | 0.018796 | 0.018796 | 0.0 | 1.85 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 3.56 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.1014 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891582 -598.7426 -598.7426 -140.34998 95.929144 -144.77966 -372.19941 -598.7426 0 1891600 -598.74303 -598.74303 -31.504726 20.433167 -82.649699 -32.297645 -598.74303 0 1891700 -598.74311 -598.74311 -4.0047399 -8.5632876 -1.4507976 -2.0001344 -598.74311 0 1891800 -598.74311 -598.74311 0.076478534 -2.7422611 -1.2601844 4.2318811 -598.74311 0 1891900 -598.74311 -598.74311 -0.12221182 -0.0042230611 -0.23049477 -0.13191764 -598.74311 0 1891975 -598.74311 -598.74311 0.0085291645 0.011108094 0.0057655668 0.0087138323 -598.74311 0 Loop time of 0.681403 on 1 procs for 393 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.742600808 -598.743113142 -598.743113142 Force two-norm initial, final = 0.714552 2.93323e-05 Force max component initial, final = 0.630498 1.88156e-05 Final line search alpha, max atom move = 1 1.88156e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48464 | 0.48464 | 0.48464 | 0.0 | 71.12 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 16.00 Comm | 0.028044 | 0.028044 | 0.028044 | 0.0 | 4.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.05905 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52158 ave 52158 max 52158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52158 Ave neighs/atom = 449.638 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891975 -598.83993 -598.83993 -303.5903 202.2835 -316.74588 -796.30853 -598.83993 0 1892000 -598.84192 -598.84192 -1.789102 -60.925955 -28.42187 83.980519 -598.84192 0 1892100 -598.84223 -598.84223 -1.7816748 0.64105069 -3.3923514 -2.5937237 -598.84223 0 1892200 -598.84224 -598.84224 0.085947083 0.086044191 0.13601018 0.035786884 -598.84224 0 1892300 -598.84224 -598.84224 -0.060181636 -0.19282359 -0.14086733 0.15314601 -598.84224 0 1892400 -598.84224 -598.84224 0.0033215228 0.0018728949 -0.0060711405 0.014162814 -598.84224 0 1892500 -598.84224 -598.84224 -1.5503102e-05 -0.00016881382 -3.7916463e-05 0.00016022098 -598.84224 0 1892600 -598.84224 -598.84224 -1.5905088e-06 -1.6173823e-06 -2.3600134e-06 -7.9413073e-07 -598.84224 0 1892628 -598.84224 -598.84224 -2.3259957e-08 -9.8764417e-08 -2.6129092e-08 5.5113638e-08 -598.84224 0 Loop time of 1.11538 on 1 procs for 653 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.839929564 -598.842237482 -598.842237482 Force two-norm initial, final = 1.53001 1.23998e-09 Force max component initial, final = 1.34886 2.82116e-10 Final line search alpha, max atom move = 1 2.82116e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85081 | 0.85081 | 0.85081 | 0.0 | 76.28 Neigh | 0.12629 | 0.12629 | 0.12629 | 0.0 | 11.32 Comm | 0.042106 | 0.042106 | 0.042106 | 0.0 | 3.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.06 Other | | 0.09526 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892628 -598.98392 -598.98392 -420.40856 331.16778 -469.32425 -1123.0692 -598.98392 0 1892700 -598.98869 -598.98869 -47.717963 -97.449739 -146.18186 100.47771 -598.98869 0 1892800 -598.9888 -598.9888 7.2743952 5.43275 3.7203754 12.67006 -598.9888 0 1892900 -598.9888 -598.9888 0.30148574 0.42755007 0.49562604 -0.018718874 -598.9888 0 1893000 -598.9888 -598.9888 0.041038397 0.06761096 0.061458304 -0.0059540713 -598.9888 0 1893100 -598.9888 -598.9888 0.074032685 0.18195485 -0.051615806 0.091759012 -598.9888 0 1893200 -598.9888 -598.9888 0.0059294313 0.013206513 -0.011644092 0.016225872 -598.9888 0 1893300 -598.9888 -598.9888 0.0044290945 0.016507563 0.0019746959 -0.0051949756 -598.9888 0 1893400 -598.9888 -598.9888 -1.9353216e-07 1.9351224e-06 1.2562518e-07 -2.641344e-06 -598.9888 0 1893411 -598.9888 -598.9888 8.8481798e-07 -2.8299957e-06 -1.3605979e-06 6.8450476e-06 -598.9888 0 Loop time of 1.34775 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.983917036 -598.988804893 -598.988804893 Force two-norm initial, final = 2.19355 2.24666e-08 Force max component initial, final = 1.90213 1.15937e-08 Final line search alpha, max atom move = 1 1.15937e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99503 | 0.99503 | 0.99503 | 0.0 | 73.83 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 12.83 Comm | 0.055531 | 0.055531 | 0.055531 | 0.0 | 4.12 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.08 Other | | 0.123 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893411 -599.16527 -599.16527 -528.51603 436.16619 -625.5742 -1396.1401 -599.16527 0 1893500 -599.17285 -599.17285 -37.211692 -60.241436 44.146603 -95.540243 -599.17285 0 1893600 -599.17297 -599.17297 -0.91548002 1.6609653 -1.8556843 -2.551721 -599.17297 0 1893700 -599.17297 -599.17297 -0.57832021 -0.57022394 -0.67895033 -0.48578636 -599.17297 0 1893800 -599.17297 -599.17297 0.31776807 0.057552796 0.65841898 0.23733245 -599.17297 0 1893900 -599.17297 -599.17297 -0.011257856 -0.0062530158 -0.019182883 -0.008337669 -599.17297 0 1893998 -599.17297 -599.17297 -0.0057187409 0.0031015112 -0.012208802 -0.0080489316 -599.17297 0 Loop time of 1.06842 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.165273713 -599.17296862 -599.17296862 Force two-norm initial, final = 2.76441 2.5392e-05 Force max component initial, final = 2.36424 2.06716e-05 Final line search alpha, max atom move = 1 2.06716e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74139 | 0.74139 | 0.74139 | 0.0 | 69.39 Neigh | 0.18807 | 0.18807 | 0.18807 | 0.0 | 17.60 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 4.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.08 Other | | 0.09268 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 186 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893998 -599.36809 -599.36809 -603.3648 551.72822 -774.12119 -1587.7014 -599.36809 0 1894000 -599.36877 -599.36877 -195.91212 -304.5125 -230.93708 -52.28677 -599.36877 0 1894100 -599.37762 -599.37762 -94.484266 -156.74454 -96.180453 -30.527803 -599.37762 0 1894200 -599.37774 -599.37774 -0.61410369 -7.6376689 4.0807301 1.7146278 -599.37774 0 1894300 -599.37774 -599.37774 2.2444475 7.0464624 1.2321146 -1.5452347 -599.37774 0 1894400 -599.37774 -599.37774 0.66265591 0.61973624 0.16715704 1.2010745 -599.37774 0 1894500 -599.37774 -599.37774 0.25227774 0.22882396 -0.029325395 0.55733467 -599.37774 0 1894600 -599.37774 -599.37774 0.12493971 -0.011257021 0.14288657 0.24318959 -599.37774 0 1894700 -599.37774 -599.37774 0.011203803 0.012975311 0.0022888988 0.018347199 -599.37774 0 1894800 -599.37774 -599.37774 0.0015503771 0.00062244436 0.0024644718 0.0015642153 -599.37774 0 1894813 -599.37774 -599.37774 -9.6177762e-05 -0.0021042526 0.0011609529 0.00065476644 -599.37774 0 Loop time of 1.3757 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.368093362 -599.377742103 -599.377742103 Force two-norm initial, final = 3.20746 4.97671e-06 Force max component initial, final = 2.68808 3.56129e-06 Final line search alpha, max atom move = 1 3.56129e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 73.04 Neigh | 0.19208 | 0.19208 | 0.19208 | 0.0 | 13.96 Comm | 0.055467 | 0.055467 | 0.055467 | 0.0 | 4.03 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.07 Other | | 0.1221 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894813 -599.56549 -599.56549 -559.12985 688.93296 -903.91846 -1462.404 -599.56549 0 1894900 -599.57417 -599.57417 19.274909 55.928296 -70.239816 72.136247 -599.57417 0 1895000 -599.57429 -599.57429 18.959471 11.616201 22.678701 22.58351 -599.57429 0 1895100 -599.5743 -599.5743 5.1731629 8.3728109 6.9548511 0.19182665 -599.5743 0 1895200 -599.5743 -599.5743 0.36572176 0.027102417 0.3420037 0.72805917 -599.5743 0 1895300 -599.5743 -599.5743 0.044175495 0.036299143 0.30250815 -0.20628081 -599.5743 0 1895400 -599.5743 -599.5743 -0.05342662 -0.13117109 -0.025343602 -0.0037651672 -599.5743 0 1895500 -599.5743 -599.5743 -0.037342226 0.011525629 -0.12303828 -0.00051402589 -599.5743 0 1895600 -599.5743 -599.5743 -0.0043369788 0.068974495 0.052317931 -0.13430336 -599.5743 0 1895700 -599.5743 -599.5743 -0.068685959 -0.13177824 -0.036074635 -0.038205004 -599.5743 0 1895800 -599.5743 -599.5743 -0.00045548128 0.014808219 -0.033036847 0.016862184 -599.5743 0 1895900 -599.5743 -599.5743 -0.00013452646 0.0016862898 0.003327443 -0.0054173122 -599.5743 0 1895929 -599.5743 -599.5743 6.1225466e-06 -0.00020042639 0.00022333418 -4.5401432e-06 -599.5743 0 Loop time of 1.81723 on 1 procs for 1116 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.565493878 -599.574303957 -599.574303957 Force two-norm initial, final = 3.20337 8.82994e-07 Force max component initial, final = 2.47538 3.78011e-07 Final line search alpha, max atom move = 1 3.78011e-07 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3835 | 1.3835 | 1.3835 | 0.0 | 76.13 Neigh | 0.19173 | 0.19173 | 0.19173 | 0.0 | 10.55 Comm | 0.072283 | 0.072283 | 0.072283 | 0.0 | 3.98 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.07 Other | | 0.1681 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895929 -599.71405 -599.71405 -408.15532 844.46067 -989.62854 -1079.2981 -599.71405 0 1896000 -599.71895 -599.71895 -8.383635 -6.1117022 -69.691204 50.652002 -599.71895 0 1896100 -599.71908 -599.71908 -12.213897 -9.5482081 -13.859667 -13.233815 -599.71908 0 1896200 -599.71908 -599.71908 -0.37127307 -0.64446877 -0.37913249 -0.090217944 -599.71908 0 1896300 -599.71909 -599.71909 0.014671245 -2.515452 0.63136519 1.9281005 -599.71909 0 1896400 -599.71909 -599.71909 0.084758082 0.015110065 0.10400332 0.13516086 -599.71909 0 1896500 -599.71909 -599.71909 -0.0020106689 -0.0017289253 -0.0021266046 -0.0021764767 -599.71909 0 1896600 -599.71909 -599.71909 -0.00042417717 -0.00051848064 -0.00018209185 -0.00057195903 -599.71909 0 1896700 -599.71909 -599.71909 -2.5759889e-07 4.0151417e-08 -5.8667148e-07 -2.2627661e-07 -599.71909 0 1896740 -599.71909 -599.71909 4.2509348e-09 -1.4121181e-08 4.4883326e-08 -1.800934e-08 -599.71909 0 Loop time of 1.3268 on 1 procs for 811 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.714051386 -599.719085114 -599.719085114 Force two-norm initial, final = 2.90218 9.09927e-11 Force max component initial, final = 1.82652 7.59622e-11 Final line search alpha, max atom move = 1 7.59622e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9852 | 0.9852 | 0.9852 | 0.0 | 74.25 Neigh | 0.17092 | 0.17092 | 0.17092 | 0.0 | 12.88 Comm | 0.051979 | 0.051979 | 0.051979 | 0.0 | 3.92 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.1175 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52255 ave 52255 max 52255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52255 Ave neighs/atom = 450.474 Neighbor list builds = 167 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896740 -599.75759 -599.75759 -111.60376 973.7438 -1012.4275 -296.12755 -599.75759 0 1896800 -599.75837 -599.75837 14.15025 -35.671887 24.460954 53.661684 -599.75837 0 1896900 -599.75839 -599.75839 -3.3545273 -7.0428989 5.1897589 -8.2104418 -599.75839 0 1897000 -599.75839 -599.75839 0.567245 2.0139763 0.22778274 -0.54002406 -599.75839 0 1897100 -599.75839 -599.75839 0.11231804 -0.39902607 1.0020612 -0.26608103 -599.75839 0 1897197 -599.75839 -599.75839 0.0393229 0.027158756 0.041645341 0.049164602 -599.75839 0 Loop time of 0.788878 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.757586383 -599.758392331 -599.758392331 Force two-norm initial, final = 2.43285 0.000120439 Force max component initial, final = 1.7131 8.31914e-05 Final line search alpha, max atom move = 1 8.31914e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56882 | 0.56882 | 0.56882 | 0.0 | 72.10 Neigh | 0.11779 | 0.11779 | 0.11779 | 0.0 | 14.93 Comm | 0.031872 | 0.031872 | 0.031872 | 0.0 | 4.04 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.07 Other | | 0.06973 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52297 ave 52297 max 52297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52297 Ave neighs/atom = 450.836 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897197 -599.64278 -599.64278 333.39188 1052.3821 -946.88485 894.67835 -599.64278 0 1897200 -599.6435 -599.6435 2.5074722 -312.28376 -206.92428 526.73046 -599.6435 0 1897300 -599.64619 -599.64619 32.365599 -14.754358 23.991074 87.860082 -599.64619 0 1897400 -599.64621 -599.64621 -1.0939452 -0.70154878 -1.2657649 -1.314522 -599.64621 0 1897500 -599.64621 -599.64621 -0.56135229 -0.7749847 -0.17026387 -0.7388083 -599.64621 0 1897600 -599.64621 -599.64621 -0.25576655 -0.36289048 -0.19020846 -0.21420072 -599.64621 0 1897700 -599.64621 -599.64621 -0.0047206802 0.0017572004 -0.0075258092 -0.0083934318 -599.64621 0 1897800 -599.64621 -599.64621 -3.4751642e-06 -5.468846e-06 -5.4253804e-06 4.6873383e-07 -599.64621 0 1897900 -599.64621 -599.64621 4.4386854e-07 -9.7467157e-07 -6.0690716e-07 2.9131843e-06 -599.64621 0 1897946 -599.64621 -599.64621 2.6672797e-07 2.6670518e-07 9.9592214e-08 4.338865e-07 -599.64621 0 Loop time of 1.21216 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.642780219 -599.646206838 -599.646206838 Force two-norm initial, final = 2.86281 9.09618e-10 Force max component initial, final = 1.78064 7.3411e-10 Final line search alpha, max atom move = 1 7.3411e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94465 | 0.94465 | 0.94465 | 0.0 | 77.93 Neigh | 0.10212 | 0.10212 | 0.10212 | 0.0 | 8.42 Comm | 0.048009 | 0.048009 | 0.048009 | 0.0 | 3.96 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.09 Other | | 0.1161 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897946 -599.35 -599.35 858.42784 1044.9777 -790.45981 2320.7656 -599.35 0 1898000 -599.36823 -599.36823 -43.046339 107.75416 19.248191 -256.14137 -599.36823 0 1898100 -599.36919 -599.36919 17.411314 14.858178 -14.370313 51.746076 -599.36919 0 1898200 -599.3693 -599.3693 -3.2799065 -2.8624277 -3.5755628 -3.4017289 -599.3693 0 1898300 -599.36931 -599.36931 -0.068338294 -0.06830394 -0.069529015 -0.067181927 -599.36931 0 1898400 -599.36931 -599.36931 -0.029233775 0.0077214513 -0.045169696 -0.05025308 -599.36931 0 1898414 -599.36931 -599.36931 0.020023631 0.035460371 0.030812011 -0.0062014889 -599.36931 0 Loop time of 0.891374 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.350002365 -599.36930555 -599.36930555 Force two-norm initial, final = 4.63157 8.19435e-05 Force max component initial, final = 3.9272 6.00154e-05 Final line search alpha, max atom move = 1 6.00154e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58236 | 0.58236 | 0.58236 | 0.0 | 65.33 Neigh | 0.19758 | 0.19758 | 0.19758 | 0.0 | 22.17 Comm | 0.038752 | 0.038752 | 0.038752 | 0.0 | 4.35 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.07 Other | | 0.07191 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52265 ave 52265 max 52265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52265 Ave neighs/atom = 450.56 Neighbor list builds = 198 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898414 -598.9135 -598.9135 1315.7691 897.32594 -597.13651 3647.1177 -598.9135 0 1898500 -598.95698 -598.95698 -137.09851 -225.91621 -86.334033 -99.045273 -598.95698 0 1898600 -598.95766 -598.95766 -9.063726 -26.890524 -0.98757189 0.68691758 -598.95766 0 1898700 -598.95767 -598.95767 -1.71071 -0.28528409 -1.3949569 -3.4518889 -598.95767 0 1898800 -598.95767 -598.95767 -0.39921679 -1.2627755 0.21112592 -0.14600082 -598.95767 0 1898900 -598.95767 -598.95767 -1.1560417 0.0088169655 -2.9949864 -0.48195564 -598.95767 0 1899000 -598.95767 -598.95767 -0.08968742 -0.10902853 -0.16965611 0.0096223741 -598.95767 0 1899100 -598.95767 -598.95767 -0.20611633 0.24761763 -0.68615062 -0.179816 -598.95767 0 1899200 -598.95767 -598.95767 -0.0044707886 -0.005863862 -0.014406073 0.0068575694 -598.95767 0 1899256 -598.95767 -598.95767 -0.0021502445 -0.00029411565 -0.0010582939 -0.005098324 -598.95767 0 Loop time of 1.47465 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.913504021 -598.957670753 -598.957670753 Force two-norm initial, final = 6.64344 2.82623e-05 Force max component initial, final = 6.17343 8.62876e-06 Final line search alpha, max atom move = 1 8.62876e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 71.35 Neigh | 0.23137 | 0.23137 | 0.23137 | 0.0 | 15.69 Comm | 0.060776 | 0.060776 | 0.060776 | 0.0 | 4.12 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.07 Other | | 0.129 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 222 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899256 -598.40212 -598.40212 1614.8792 675.23732 -403.89637 4573.2966 -598.40212 0 1899300 -598.46322 -598.46322 9.8354136 -103.45287 45.536093 87.423014 -598.46322 0 1899400 -598.46752 -598.46752 0.63490761 8.3481356 3.2003888 -9.6438016 -598.46752 0 1899500 -598.46754 -598.46754 17.207839 -10.633231 21.251356 41.005392 -598.46754 0 1899600 -598.46755 -598.46755 -0.58142806 0.74201358 -1.3947503 -1.0915474 -598.46755 0 1899700 -598.46755 -598.46755 -0.36788743 -0.35654872 -0.4800394 -0.26707417 -598.46755 0 1899800 -598.46755 -598.46755 -0.030656009 0.024260461 -0.21325048 0.097021997 -598.46755 0 1899900 -598.46755 -598.46755 -0.044621622 0.061443789 0.032792447 -0.2281011 -598.46755 0 1900000 -598.46755 -598.46755 -0.0035720133 -0.0039285195 -0.01399469 0.0072071697 -598.46755 0 1900100 -598.46755 -598.46755 0.0022547321 0.0024948089 0.0020653318 0.0022040557 -598.46755 0 1900200 -598.46755 -598.46755 8.4301111e-06 8.5825865e-06 1.2541168e-05 4.1665784e-06 -598.46755 0 1900300 -598.46755 -598.46755 2.0531216e-07 3.8709589e-07 3.3040419e-07 -1.0156361e-07 -598.46755 0 1900358 -598.46755 -598.46755 -2.6826885e-08 -6.6085506e-09 -1.1986772e-08 -6.1885334e-08 -598.46755 0 Loop time of 1.76069 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.402124124 -598.467549837 -598.467549837 Force two-norm initial, final = 8.11643 1.27411e-10 Force max component initial, final = 7.74465 1.04787e-10 Final line search alpha, max atom move = 1 1.04787e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 77.05 Neigh | 0.16714 | 0.16714 | 0.16714 | 0.0 | 9.49 Comm | 0.069097 | 0.069097 | 0.069097 | 0.0 | 3.92 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.02 Modify | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.07 Other | | 0.1662 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900358 -597.87816 -597.87816 1729.9005 430.54437 -250.51826 5009.6754 -597.87816 0 1900400 -597.95006 -597.95006 39.000667 93.411305 152.23641 -128.64572 -597.95006 0 1900500 -597.95376 -597.95376 -4.7616735 -18.453631 10.182843 -6.0142323 -597.95376 0 1900600 -597.9539 -597.9539 -9.9926699 -6.1303181 -18.276851 -5.5708407 -597.9539 0 1900700 -597.95391 -597.95391 0.92193486 -1.1139539 -3.4297155 7.309474 -597.95391 0 1900800 -597.95391 -597.95391 0.65371144 0.86662818 1.0745844 0.019921733 -597.95391 0 1900900 -597.95391 -597.95391 0.17389684 0.38293667 0.38702911 -0.24827526 -597.95391 0 1901000 -597.95391 -597.95391 0.33178004 0.7803921 0.544455 -0.329507 -597.95391 0 1901100 -597.95391 -597.95391 -0.091721715 -0.16818121 -0.0654477 -0.04153623 -597.95391 0 1901200 -597.95391 -597.95391 -0.067873608 -0.0029792392 -0.025209977 -0.17543161 -597.95391 0 1901300 -597.95391 -597.95391 -0.11476814 -0.20891922 -0.017270786 -0.1181144 -597.95391 0 1901400 -597.95391 -597.95391 -0.03552433 -0.023152763 -0.040601809 -0.042818418 -597.95391 0 1901500 -597.95391 -597.95391 -0.0011668252 -0.0007043639 -0.0011196576 -0.001676454 -597.95391 0 1901600 -597.95391 -597.95391 -0.0030631219 -0.0058920228 -0.0016230168 -0.0016743261 -597.95391 0 1901700 -597.95391 -597.95391 -0.00014452207 -2.5846814e-05 0.00055419316 -0.00096191255 -597.95391 0 1901743 -597.95391 -597.95391 0.00015420139 5.0113822e-05 0.00023293385 0.0001795565 -597.95391 0 Loop time of 2.22054 on 1 procs for 1385 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.878155613 -597.953911738 -597.953911738 Force two-norm initial, final = 8.80597 5.08499e-07 Force max component initial, final = 8.48838 3.94928e-07 Final line search alpha, max atom move = 1 3.94928e-07 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6944 | 1.6944 | 1.6944 | 0.0 | 76.31 Neigh | 0.2312 | 0.2312 | 0.2312 | 0.0 | 10.41 Comm | 0.088083 | 0.088083 | 0.088083 | 0.0 | 3.97 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.07 Other | | 0.2049 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 224 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901743 -597.3835 -597.3835 1681.3745 185.41553 -143.71017 5002.418 -597.3835 0 1901800 -597.45504 -597.45504 -376.28434 -274.09803 -725.27183 -129.48316 -597.45504 0 1901900 -597.45678 -597.45678 -8.8106925 -21.259631 -12.669191 7.4967452 -597.45678 0 1902000 -597.45693 -597.45693 -1.3291867 -1.3683533 -1.4659618 -1.1532449 -597.45693 0 1902100 -597.45694 -597.45694 1.3361089 3.5402042 0.87433363 -0.40621121 -597.45694 0 1902200 -597.45694 -597.45694 0.023760789 0.023471309 -0.019710544 0.067521602 -597.45694 0 1902300 -597.45694 -597.45694 0.0093922921 0.0033236067 0.0094388855 0.015414384 -597.45694 0 1902340 -597.45694 -597.45694 0.016433641 0.028817259 -0.00023321553 0.020716879 -597.45694 0 Loop time of 1.12332 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.383504953 -597.456938285 -597.456938285 Force two-norm initial, final = 8.75899 6.0376e-05 Force max component initial, final = 8.48148 4.8896e-05 Final line search alpha, max atom move = 1 4.8896e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72789 | 0.72789 | 0.72789 | 0.0 | 64.80 Neigh | 0.25673 | 0.25673 | 0.25673 | 0.0 | 22.85 Comm | 0.04835 | 0.04835 | 0.04835 | 0.0 | 4.30 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.08953 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 259 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902340 -596.9346 -596.9346 1559.6044 19.275995 -75.410339 4734.9475 -596.9346 0 1902400 -596.9976 -596.9976 71.120614 11.177873 -8.1808452 210.36482 -596.9976 0 1902500 -596.99934 -596.99934 -0.63066569 -2.4269727 -33.537963 34.072938 -596.99934 0 1902600 -596.99939 -596.99939 18.194195 22.885703 23.369792 8.3270914 -596.99939 0 1902700 -596.9994 -596.9994 -1.5743878 -4.199419 -1.4522761 0.92853185 -596.9994 0 1902800 -596.9994 -596.9994 -1.3809277 -0.72834414 -1.9748469 -1.4395919 -596.9994 0 1902900 -596.9994 -596.9994 -0.18583987 -0.22828798 -0.022361995 -0.30686962 -596.9994 0 1903000 -596.9994 -596.9994 -0.2561658 -0.066481212 -0.13635458 -0.56566162 -596.9994 0 1903100 -596.9994 -596.9994 -1.281179 -0.22964662 -3.7240474 0.11015721 -596.9994 0 1903200 -596.9994 -596.9994 0.006538483 0.01762205 -0.019068226 0.021061625 -596.9994 0 1903300 -596.9994 -596.9994 0.0003099367 0.00046513113 0.00025492972 0.00020974926 -596.9994 0 1903400 -596.9994 -596.9994 -3.8118856e-07 8.8990442e-05 -4.2391464e-05 -4.7742544e-05 -596.9994 0 1903500 -596.9994 -596.9994 -2.6884954e-08 -4.1538532e-08 6.3121225e-09 -4.5428453e-08 -596.9994 0 1903507 -596.9994 -596.9994 7.7968322e-08 -8.3018954e-08 1.1527313e-07 2.0165079e-07 -596.9994 0 Loop time of 1.9352 on 1 procs for 1167 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.934600271 -596.999401089 -596.999401089 Force two-norm initial, final = 8.27971 4.19248e-10 Force max component initial, final = 8.03312 3.42096e-10 Final line search alpha, max atom move = 1 3.42096e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 75.46 Neigh | 0.2166 | 0.2166 | 0.2166 | 0.0 | 11.19 Comm | 0.077074 | 0.077074 | 0.077074 | 0.0 | 3.98 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.08 Other | | 0.1793 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 204 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903507 -596.53901 -596.53901 1418.1676 -45.915364 -28.719309 4329.1375 -596.53901 0 1903600 -596.59173 -596.59173 68.50351 112.382 39.282529 53.845996 -596.59173 0 1903700 -596.59259 -596.59259 8.8778744 3.6869859 2.0685553 20.878082 -596.59259 0 1903800 -596.59263 -596.59263 0.55945944 1.1626194 0.23012536 0.2856336 -596.59263 0 1903900 -596.59263 -596.59263 0.28804962 2.0982745 -2.3753844 1.1412587 -596.59263 0 1904000 -596.59263 -596.59263 -0.21544208 -0.065759016 -0.31626363 -0.26430359 -596.59263 0 1904087 -596.59263 -596.59263 0.12590689 0.023355445 0.050315486 0.30404973 -596.59263 0 Loop time of 1.14425 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.539012848 -596.592634524 -596.592634524 Force two-norm initial, final = 7.56531 0.000532614 Force max component initial, final = 7.34916 0.000516145 Final line search alpha, max atom move = 1 0.000516145 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71069 | 0.71069 | 0.71069 | 0.0 | 62.11 Neigh | 0.2962 | 0.2962 | 0.2962 | 0.0 | 25.89 Comm | 0.049521 | 0.049521 | 0.049521 | 0.0 | 4.33 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.08704 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 297 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904087 -596.19877 -596.19877 1235.05 -120.2506 4.5700796 3820.8305 -596.19877 0 1904100 -596.23256 -596.23256 -151.78643 -212.52507 -270.05002 27.215803 -596.23256 0 1904200 -596.24039 -596.24039 9.8044967 37.770848 3.2308256 -11.588183 -596.24039 0 1904300 -596.24055 -596.24055 -1.4469112 -3.1959187 0.43553136 -1.5803464 -596.24055 0 1904400 -596.24056 -596.24056 0.11579838 0.25432493 0.22843837 -0.13536817 -596.24056 0 1904500 -596.24056 -596.24056 0.62767691 0.17666924 1.2271452 0.47921633 -596.24056 0 1904600 -596.24056 -596.24056 0.0032440084 -0.15571454 0.30721195 -0.14176539 -596.24056 0 1904700 -596.24056 -596.24056 -0.097601328 -0.48691086 0.011619144 0.18248773 -596.24056 0 1904800 -596.24056 -596.24056 0.017566016 0.044548932 -0.0038571905 0.012006306 -596.24056 0 1904883 -596.24056 -596.24056 -0.0042927035 -0.0042738845 -0.0011394594 -0.0074647666 -596.24056 0 Loop time of 1.34429 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.198769899 -596.24055658 -596.24055658 Force two-norm initial, final = 6.67745 3.79753e-05 Force max component initial, final = 6.49009 1.26796e-05 Final line search alpha, max atom move = 1 1.26796e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98943 | 0.98943 | 0.98943 | 0.0 | 73.60 Neigh | 0.17636 | 0.17636 | 0.17636 | 0.0 | 13.12 Comm | 0.055092 | 0.055092 | 0.055092 | 0.0 | 4.10 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.08 Other | | 0.1221 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904883 -595.91138 -595.91138 1033.8173 -165.66073 1.470269 3265.6423 -595.91138 0 1904900 -595.93788 -595.93788 -125.00155 -170.2734 -98.364114 -106.36713 -595.93788 0 1905000 -595.94214 -595.94214 10.795853 110.8683 -100.02133 21.540587 -595.94214 0 1905100 -595.94226 -595.94226 -11.365271 -6.8892559 -12.15156 -15.054997 -595.94226 0 1905200 -595.94227 -595.94227 -1.7382055 1.2809949 -5.1634243 -1.3321873 -595.94227 0 1905300 -595.94227 -595.94227 -0.19611135 -0.12739665 -0.1963084 -0.264629 -595.94227 0 1905400 -595.94227 -595.94227 -0.00043522453 0.00089358479 -4.2967395e-05 -0.002156291 -595.94227 0 1905500 -595.94227 -595.94227 -0.00028257822 -8.2913229e-05 -0.0004786229 -0.00028619853 -595.94227 0 1905600 -595.94227 -595.94227 4.8173282e-07 4.3501396e-07 4.1557141e-07 5.9461308e-07 -595.94227 0 1905700 -595.94227 -595.94227 -4.38233e-09 -2.6912506e-09 -8.9686322e-09 -1.4871073e-09 -595.94227 0 1905712 -595.94227 -595.94227 2.3177259e-09 8.2166286e-10 1.8798232e-09 4.2516916e-09 -595.94227 0 Loop time of 1.4195 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.91138335 -595.94226651 -595.94226651 Force two-norm initial, final = 5.71131 1.44678e-11 Force max component initial, final = 5.54999 7.22578e-12 Final line search alpha, max atom move = 1 7.22578e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 72.36 Neigh | 0.20629 | 0.20629 | 0.20629 | 0.0 | 14.53 Comm | 0.058033 | 0.058033 | 0.058033 | 0.0 | 4.09 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.07 Other | | 0.1268 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 208 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905712 -595.67354 -595.67354 853.84818 -171.11146 7.5248169 2725.1312 -595.67354 0 1905800 -595.69492 -595.69492 -166.16151 -90.718079 -178.23927 -229.52719 -595.69492 0 1905900 -595.69525 -595.69525 6.308282 0.1334036 12.326969 6.4644734 -595.69525 0 1906000 -595.69527 -595.69527 1.1274439 3.3535834 0.60346779 -0.5747196 -595.69527 0 1906100 -595.69527 -595.69527 -0.20188667 -0.31605092 -0.25177312 -0.037835979 -595.69527 0 1906200 -595.69527 -595.69527 0.032217692 0.10062842 -0.18847117 0.18449583 -595.69527 0 1906300 -595.69527 -595.69527 0.0020795831 0.006089296 -0.0089990921 0.0091485456 -595.69527 0 1906400 -595.69527 -595.69527 4.3462308e-05 0.00015705615 -4.4509171e-06 -2.2218312e-05 -595.69527 0 1906500 -595.69527 -595.69527 -5.9720505e-09 -1.8389069e-08 -1.4355894e-08 1.4828811e-08 -595.69527 0 1906507 -595.69527 -595.69527 8.5912684e-08 3.1583791e-08 1.2943253e-07 9.6721732e-08 -595.69527 0 Loop time of 1.37071 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.673541885 -595.69526747 -595.69526747 Force two-norm initial, final = 4.76842 2.89498e-10 Force max component initial, final = 4.63353 2.20152e-10 Final line search alpha, max atom move = 1 2.20152e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97082 | 0.97082 | 0.97082 | 0.0 | 70.83 Neigh | 0.22446 | 0.22446 | 0.22446 | 0.0 | 16.38 Comm | 0.056293 | 0.056293 | 0.056293 | 0.0 | 4.11 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.07 Other | | 0.118 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906507 -595.4827 -595.4827 665.62771 -186.98148 -4.4382767 2188.3029 -595.4827 0 1906600 -595.49681 -595.49681 -6.837158 -3.6070745 1.7121626 -18.616562 -595.49681 0 1906700 -595.49693 -595.49693 6.7171587 3.0876096 18.297896 -1.2340296 -595.49693 0 1906800 -595.49693 -595.49693 -0.60745111 -1.5700634 -0.19401601 -0.058273963 -595.49693 0 1906900 -595.49693 -595.49693 -0.0012573317 0.0094043629 -0.0033096188 -0.0098667394 -595.49693 0 1907000 -595.49693 -595.49693 -0.00096126201 -0.0010243321 0.00023842659 -0.0020978806 -595.49693 0 1907075 -595.49693 -595.49693 0.00077706442 0.00064232689 0.00076341959 0.00092544678 -595.49693 0 Loop time of 1.00048 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.482696613 -595.496930724 -595.496930724 Force two-norm initial, final = 3.83527 2.575e-06 Force max component initial, final = 3.72224 1.57416e-06 Final line search alpha, max atom move = 1 1.57416e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7193 | 0.7193 | 0.7193 | 0.0 | 71.90 Neigh | 0.14968 | 0.14968 | 0.14968 | 0.0 | 14.96 Comm | 0.041268 | 0.041268 | 0.041268 | 0.0 | 4.12 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.08934 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907075 -595.33612 -595.33612 515.67097 -138.48479 -2.4568155 1687.9545 -595.33612 0 1907100 -595.34366 -595.34366 -207.4361 -358.48606 -149.51985 -114.3024 -595.34366 0 1907200 -595.34464 -595.34464 -8.6181731 -33.37167 -3.1684876 10.685639 -595.34464 0 1907300 -595.34467 -595.34467 -5.1785775 -7.2797748 -6.7939666 -1.4619911 -595.34467 0 1907400 -595.34467 -595.34467 -0.50963533 -0.82109465 -0.61926306 -0.088548282 -595.34467 0 1907500 -595.34467 -595.34467 -0.30797842 -0.4520353 -0.23474322 -0.23715673 -595.34467 0 1907600 -595.34467 -595.34467 0.040122775 0.1065604 -0.019694219 0.033502143 -595.34467 0 1907700 -595.34467 -595.34467 0.0071382504 0.043074687 -0.0045192616 -0.017140674 -595.34467 0 1907800 -595.34467 -595.34467 0.01914466 -0.038747933 0.011630728 0.084551185 -595.34467 0 1907900 -595.34467 -595.34467 3.2714649e-05 6.6084831e-05 -9.9834093e-05 0.00013189321 -595.34467 0 1907925 -595.34467 -595.34467 -0.00048663546 -0.00011019191 -0.00052808305 -0.00082163141 -595.34467 0 Loop time of 1.43655 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.336116312 -595.344673527 -595.344673527 Force two-norm initial, final = 2.95692 1.68841e-06 Force max component initial, final = 2.87209 1.39803e-06 Final line search alpha, max atom move = 1 1.39803e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 74.53 Neigh | 0.17301 | 0.17301 | 0.17301 | 0.0 | 12.04 Comm | 0.05903 | 0.05903 | 0.05903 | 0.0 | 4.11 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.08 Other | | 0.1325 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907925 -595.23151 -595.23151 369.14685 -100.14837 14.080328 1193.5086 -595.23151 0 1908000 -595.23584 -595.23584 3.1938198 -3.0125604 -6.2554015 18.849421 -595.23584 0 1908100 -595.23592 -595.23592 -0.11150984 -1.2690963 1.378925 -0.44435821 -595.23592 0 1908200 -595.23592 -595.23592 0.062820865 -0.077878328 0.3441106 -0.077769678 -595.23592 0 1908300 -595.23592 -595.23592 -0.66059153 -0.2733888 -0.87447178 -0.833914 -595.23592 0 1908340 -595.23592 -595.23592 0.11457872 0.093622962 0.12312587 0.12698734 -595.23592 0 Loop time of 0.729831 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.231511179 -595.235916105 -595.235916105 Force two-norm initial, final = 2.09168 0.000487054 Force max component initial, final = 2.0313 0.000216128 Final line search alpha, max atom move = 1 0.000216128 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50801 | 0.50801 | 0.50801 | 0.0 | 69.61 Neigh | 0.12956 | 0.12956 | 0.12956 | 0.0 | 17.75 Comm | 0.029901 | 0.029901 | 0.029901 | 0.0 | 4.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.06179 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908340 -595.168 -595.168 209.50529 -79.400279 2.5498131 705.36635 -595.168 0 1908400 -595.16956 -595.16956 19.846575 14.67002 41.905954 2.9637499 -595.16956 0 1908500 -595.16961 -595.16961 3.8266252 3.3935226 6.7456057 1.3407475 -595.16961 0 1908600 -595.16961 -595.16961 -0.097154795 -0.49172291 -0.0056880285 0.20594655 -595.16961 0 1908700 -595.16961 -595.16961 0.335584 -1.4726521 0.66688017 1.8125239 -595.16961 0 1908800 -595.16961 -595.16961 -0.16788105 -0.23127136 -0.26446802 -0.0079037669 -595.16961 0 1908851 -595.16961 -595.16961 0.0071059811 -0.00019986086 0.0012212894 0.020296515 -595.16961 0 Loop time of 0.829266 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.16799591 -595.169609178 -595.169609178 Force two-norm initial, final = 1.24101 5.43479e-05 Force max component initial, final = 1.20073 3.45503e-05 Final line search alpha, max atom move = 1 3.45503e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58952 | 0.58952 | 0.58952 | 0.0 | 71.09 Neigh | 0.13581 | 0.13581 | 0.13581 | 0.0 | 16.38 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 4.11 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.08 Other | | 0.06912 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908851 -595.1438 -595.1438 96.500723 0.10484252 3.2292337 286.16809 -595.1438 0 1908900 -595.14405 -595.14405 -1.3877253 8.7008588 -2.7409329 -10.123102 -595.14405 0 1909000 -595.14405 -595.14405 -1.0645061 -0.354286 -1.0767244 -1.7625078 -595.14405 0 1909100 -595.14405 -595.14405 -0.46448556 -0.7081302 0.79852083 -1.4838473 -595.14405 0 1909200 -595.14405 -595.14405 0.14385636 -0.030732812 0.26646723 0.19583467 -595.14405 0 1909300 -595.14405 -595.14405 0.00098817467 -0.00021010317 -0.0022781493 0.0054527765 -595.14405 0 1909354 -595.14405 -595.14405 -0.0016658053 -0.010634151 0.0027289432 0.0029077915 -595.14405 0 Loop time of 0.7652 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.143802133 -595.144053847 -595.144053847 Force two-norm initial, final = 0.499181 1.94477e-05 Force max component initial, final = 0.48719 1.81051e-05 Final line search alpha, max atom move = 1 1.81051e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60252 | 0.60252 | 0.60252 | 0.0 | 78.74 Neigh | 0.059694 | 0.059694 | 0.059694 | 0.0 | 7.80 Comm | 0.029774 | 0.029774 | 0.029774 | 0.0 | 3.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.07253 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909354 -595.15884 -595.15884 -60.579794 3.31864 -15.89656 -169.16146 -595.15884 0 1909400 -595.15892 -595.15892 -1.2853409 -1.0327084 0.22234678 -3.0456611 -595.15892 0 1909500 -595.15893 -595.15893 0.74895828 1.4241171 -1.2235446 2.0463023 -595.15893 0 1909600 -595.15893 -595.15893 -0.46768215 2.094498 1.4012334 -4.8987779 -595.15893 0 1909700 -595.15893 -595.15893 -0.00087276544 0.0069783662 0.0016071527 -0.011203815 -595.15893 0 1909726 -595.15893 -595.15893 0.00049295421 -0.0070052381 0.002654929 0.0058291717 -595.15893 0 Loop time of 0.559663 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.158840259 -595.158928408 -595.158928408 Force two-norm initial, final = 0.296164 2.49345e-05 Force max component initial, final = 0.288005 1.19264e-05 Final line search alpha, max atom move = 1 1.19264e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4311 | 0.4311 | 0.4311 | 0.0 | 77.03 Neigh | 0.056669 | 0.056669 | 0.056669 | 0.0 | 10.13 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.04999 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909726 -595.21332 -595.21332 -191.88581 47.869481 -26.184382 -597.34252 -595.21332 0 1909800 -595.21445 -595.21445 5.3707197 6.5323419 4.0666431 5.5131739 -595.21445 0 1909900 -595.21447 -595.21447 0.55438419 0.69638759 1.0310972 -0.064332252 -595.21447 0 1910000 -595.21447 -595.21447 0.13114805 -0.27120633 -0.99573038 1.6603809 -595.21447 0 1910100 -595.21447 -595.21447 -0.074447867 -0.079008786 0.027084 -0.17141881 -595.21447 0 1910200 -595.21447 -595.21447 9.8215118e-05 -0.00026416044 -3.3248391e-05 0.00059205418 -595.21447 0 1910300 -595.21447 -595.21447 1.8604432e-07 -1.3935231e-07 -5.0512467e-07 1.2026099e-06 -595.21447 0 1910400 -595.21447 -595.21447 -6.9040076e-09 3.788139e-08 -2.8664266e-08 -2.9929146e-08 -595.21447 0 1910445 -595.21447 -595.21447 -1.9000281e-09 2.4931868e-09 3.0375018e-10 -8.4970215e-09 -595.21447 0 Loop time of 1.11671 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.213317196 -595.214471311 -595.214471311 Force two-norm initial, final = 1.04662 2.33232e-11 Force max component initial, final = 1.01697 1.4466e-11 Final line search alpha, max atom move = 1 1.4466e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85974 | 0.85974 | 0.85974 | 0.0 | 76.99 Neigh | 0.10594 | 0.10594 | 0.10594 | 0.0 | 9.49 Comm | 0.045131 | 0.045131 | 0.045131 | 0.0 | 4.04 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.09 Other | | 0.1047 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910445 -595.30857 -595.30857 -302.24578 85.771894 -6.589764 -985.91946 -595.30857 0 1910500 -595.31179 -595.31179 -35.140097 -49.63827 -63.495253 7.713232 -595.31179 0 1910600 -595.31191 -595.31191 14.554407 47.366064 -20.871133 17.168291 -595.31191 0 1910700 -595.31192 -595.31192 -0.1617239 0.56502075 -1.613079 0.56288658 -595.31192 0 1910800 -595.31192 -595.31192 -0.29911844 -0.030036742 -0.76222613 -0.10509245 -595.31192 0 1910900 -595.31192 -595.31192 0.39981438 0.59472571 0.30370622 0.3010112 -595.31192 0 1911000 -595.31192 -595.31192 -0.13772922 -0.19999707 -0.1426346 -0.070555997 -595.31192 0 1911100 -595.31192 -595.31192 -0.061887532 -0.093744802 -0.056425436 -0.035492358 -595.31192 0 1911200 -595.31192 -595.31192 -0.00014373942 -0.00030912995 0.0001011395 -0.00022322781 -595.31192 0 1911214 -595.31192 -595.31192 -3.5006337e-05 0.00043167891 -0.00017641321 -0.00036028471 -595.31192 0 Loop time of 1.20836 on 1 procs for 769 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.308572825 -595.311921853 -595.311921853 Force two-norm initial, final = 1.72966 1.12848e-06 Force max component initial, final = 1.67835 7.34727e-07 Final line search alpha, max atom move = 1 7.34727e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91655 | 0.91655 | 0.91655 | 0.0 | 75.85 Neigh | 0.12816 | 0.12816 | 0.12816 | 0.0 | 10.61 Comm | 0.048276 | 0.048276 | 0.048276 | 0.0 | 4.00 Output | 0.0030258 | 0.0030258 | 0.0030258 | 0.0 | 0.25 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.07 Other | | 0.1115 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51784 ave 51784 max 51784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51784 Ave neighs/atom = 446.414 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911214 -595.44572 -595.44572 -440.28829 110.84922 -8.1136093 -1423.6005 -595.44572 0 1911300 -595.45247 -595.45247 -29.998867 -39.3739 -59.274785 8.6520847 -595.45247 0 1911400 -595.45261 -595.45261 -30.281601 -34.280496 -26.864227 -29.700079 -595.45261 0 1911500 -595.45262 -595.45262 -0.35815529 -0.025582206 -1.2405664 0.19168272 -595.45262 0 1911600 -595.45262 -595.45262 0.026629931 0.021801263 0.01371689 0.04437164 -595.45262 0 1911700 -595.45262 -595.45262 -0.077955016 -0.13681966 -0.17191417 0.074868778 -595.45262 0 1911800 -595.45262 -595.45262 -0.01206571 -0.042028574 0.016247633 -0.010416188 -595.45262 0 1911900 -595.45262 -595.45262 -0.035979379 -0.087409467 -0.027574413 0.0070457438 -595.45262 0 1911997 -595.45262 -595.45262 2.7790864e-06 0.00010947766 -7.0575226e-05 -3.0565171e-05 -595.45262 0 Loop time of 1.26614 on 1 procs for 783 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.445722064 -595.452621893 -595.452621893 Force two-norm initial, final = 2.49295 5.35311e-07 Force max component initial, final = 2.42303 1.86288e-07 Final line search alpha, max atom move = 1 1.86288e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92396 | 0.92396 | 0.92396 | 0.0 | 72.97 Neigh | 0.17459 | 0.17459 | 0.17459 | 0.0 | 13.79 Comm | 0.052428 | 0.052428 | 0.052428 | 0.0 | 4.14 Output | 0.0043294 | 0.0043294 | 0.0043294 | 0.0 | 0.34 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.08 Other | | 0.1099 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 446.828 Neighbor list builds = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911997 -595.62682 -595.62682 -564.7322 135.09389 2.2475109 -1831.538 -595.62682 0 1912000 -595.62796 -595.62796 131.49937 -690.54934 -367.7042 1452.7516 -595.62796 0 1912100 -595.63838 -595.63838 -59.692473 -59.403186 -65.851141 -53.823093 -595.63838 0 1912200 -595.63848 -595.63848 0.40022111 0.21133874 0.52471907 0.46460552 -595.63848 0 1912300 -595.63848 -595.63848 -1.1701316 -0.45622438 -0.27357136 -2.7805991 -595.63848 0 1912400 -595.63848 -595.63848 -0.025339512 -0.069332357 -0.0076906348 0.0010044568 -595.63848 0 1912500 -595.63848 -595.63848 -0.015183672 -0.1328303 0.091633231 -0.0043539459 -595.63848 0 1912600 -595.63848 -595.63848 -0.012677921 -0.081585844 -0.0034332965 0.046985378 -595.63848 0 1912700 -595.63848 -595.63848 -0.18232113 -0.068967135 -0.23818851 -0.23980773 -595.63848 0 1912800 -595.63848 -595.63848 -0.03429962 -0.016634647 -0.055827814 -0.030436399 -595.63848 0 1912900 -595.63848 -595.63848 -0.037672301 -0.0021958043 -0.069040887 -0.041780213 -595.63848 0 1913000 -595.63848 -595.63848 -0.020699044 -0.011791324 -0.040105858 -0.010199949 -595.63848 0 1913100 -595.63848 -595.63848 -0.037282184 -0.045179583 -0.034756025 -0.031910944 -595.63848 0 1913200 -595.63848 -595.63848 1.9858107e-06 0.00016875776 -0.00025987581 9.707549e-05 -595.63848 0 1913278 -595.63848 -595.63848 -2.7944097e-07 1.8140336e-07 1.0608547e-06 -2.0805809e-06 -595.63848 0 Loop time of 2.02745 on 1 procs for 1281 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.626815243 -595.63848103 -595.63848103 Force two-norm initial, final = 3.2065 4.02297e-09 Force max component initial, final = 3.11661 3.54038e-09 Final line search alpha, max atom move = 1 3.54038e-09 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 75.52 Neigh | 0.1786 | 0.1786 | 0.1786 | 0.0 | 8.81 Comm | 0.077358 | 0.077358 | 0.077358 | 0.0 | 3.82 Output | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.08 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.07 Other | | 0.2373 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913278 -595.85438 -595.85438 -690.52045 155.74575 1.6314016 -2228.9385 -595.85438 0 1913300 -595.8696 -595.8696 -124.80865 -210.88121 -47.882779 -115.66196 -595.8696 0 1913400 -595.87196 -595.87196 7.5759391 -42.720803 35.198565 30.250056 -595.87196 0 1913500 -595.8721 -595.8721 -1.3576923 0.2468993 -2.9639585 -1.3560176 -595.8721 0 1913600 -595.8721 -595.8721 -1.749891 -2.53825 1.2863647 -3.9977879 -595.8721 0 1913700 -595.87211 -595.87211 -0.23949676 -1.1223277 0.045596258 0.35824113 -595.87211 0 1913800 -595.87211 -595.87211 0.54204675 1.1741362 -0.19588011 0.64788412 -595.87211 0 1913900 -595.87211 -595.87211 -0.038358625 -0.20006588 0.093088205 -0.008098196 -595.87211 0 1914000 -595.87211 -595.87211 0.26959569 0.10769257 0.647965 0.053129508 -595.87211 0 1914100 -595.87211 -595.87211 -0.1027554 -0.011761793 -0.13467134 -0.16183307 -595.87211 0 1914200 -595.87211 -595.87211 0.11784509 0.16048866 0.10214032 0.09090628 -595.87211 0 1914300 -595.87211 -595.87211 -0.043527824 -0.15950756 0.027158472 0.0017656194 -595.87211 0 1914400 -595.87211 -595.87211 -0.0023465886 -0.0011124635 0.0010710244 -0.0069983268 -595.87211 0 1914423 -595.87211 -595.87211 -0.0061307097 -0.0087779082 -0.0010061149 -0.008608106 -595.87211 0 Loop time of 1.61299 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.854380429 -595.872105248 -595.872105248 Force two-norm initial, final = 3.902 2.93125e-05 Force max component initial, final = 3.79168 1.4926e-05 Final line search alpha, max atom move = 1 1.4926e-05 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 76.77 Neigh | 0.17268 | 0.17268 | 0.17268 | 0.0 | 10.71 Comm | 0.063035 | 0.063035 | 0.063035 | 0.0 | 3.91 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.1378 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914423 -596.13146 -596.13146 -823.54805 150.73861 4.7104953 -2626.0932 -596.13146 0 1914500 -596.15596 -596.15596 -139.9828 -53.757012 -115.72064 -250.47075 -596.15596 0 1914600 -596.1566 -596.1566 6.7234508 19.285139 0.62017975 0.26503331 -596.1566 0 1914700 -596.15661 -596.15661 2.3427464 4.0030543 -6.3353651 9.3605499 -596.15661 0 1914800 -596.15661 -596.15661 0.55171964 0.51289789 0.0012896923 1.1409713 -596.15661 0 1914900 -596.15661 -596.15661 0.64777422 1.0221387 0.48343661 0.43774733 -596.15661 0 1915000 -596.15661 -596.15661 0.13901078 0.34562132 0.148454 -0.077042976 -596.15661 0 1915100 -596.15661 -596.15661 0.16356202 0.13933749 0.0056332585 0.3457153 -596.15661 0 1915200 -596.15661 -596.15661 1.9489551e-05 -0.01660628 0.011440823 0.0052239257 -596.15661 0 1915300 -596.15661 -596.15661 6.8181166e-05 0.00014687375 0.0047715941 -0.0047139244 -596.15661 0 1915400 -596.15661 -596.15661 5.5882943e-05 0.00010455217 -1.0390211e-05 7.3486867e-05 -596.15661 0 1915432 -596.15661 -596.15661 -1.2322063e-08 -8.617957e-07 6.6577905e-07 1.5905047e-07 -596.15661 0 Loop time of 1.42395 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.131457235 -596.156609015 -596.156609015 Force two-norm initial, final = 4.59417 3.83633e-09 Force max component initial, final = 4.46559 1.46473e-09 Final line search alpha, max atom move = 1 1.46473e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 77.13 Neigh | 0.14747 | 0.14747 | 0.14747 | 0.0 | 10.36 Comm | 0.054281 | 0.054281 | 0.054281 | 0.0 | 3.81 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.1228 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915432 -596.46025 -596.46025 -967.10419 111.69733 2.4974832 -3015.5074 -596.46025 0 1915500 -596.49296 -596.49296 -15.493037 31.119189 -57.367287 -20.231014 -596.49296 0 1915600 -596.49405 -596.49405 -9.955817 -15.370566 -18.332236 3.8353511 -596.49405 0 1915700 -596.49412 -596.49412 -1.0768357 -2.3307547 -0.53876545 -0.36098703 -596.49412 0 1915800 -596.49412 -596.49412 -1.6311812 -0.61822624 -2.146564 -2.1287534 -596.49412 0 1915900 -596.49413 -596.49413 0.065811288 0.24869007 -0.11978378 0.068527575 -596.49413 0 1916000 -596.49413 -596.49413 0.052378415 0.027399525 0.11455965 0.015176068 -596.49413 0 1916046 -596.49413 -596.49413 0.016302649 0.034210893 -0.0016677604 0.016364816 -596.49413 0 Loop time of 1.08925 on 1 procs for 614 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.460250053 -596.494125102 -596.494125102 Force two-norm initial, final = 5.27075 7.7406e-05 Force max component initial, final = 5.12551 5.81153e-05 Final line search alpha, max atom move = 1 5.81153e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72993 | 0.72993 | 0.72993 | 0.0 | 67.01 Neigh | 0.22656 | 0.22656 | 0.22656 | 0.0 | 20.80 Comm | 0.04524 | 0.04524 | 0.04524 | 0.0 | 4.15 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.05 Other | | 0.08677 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916046 -596.84245 -596.84245 -1107.0512 60.384945 17.604781 -3399.1433 -596.84245 0 1916100 -596.88355 -596.88355 20.889444 152.35731 -61.944723 -27.744254 -596.88355 0 1916200 -596.88594 -596.88594 -0.65256194 12.159425 11.72066 -25.837771 -596.88594 0 1916300 -596.886 -596.886 -0.61972807 -0.96742472 -0.41669501 -0.47506448 -596.886 0 1916400 -596.88601 -596.88601 0.042138983 0.066939871 0.059606517 -0.00012943795 -596.88601 0 1916500 -596.88601 -596.88601 0.50064624 0.87014789 0.78022705 -0.14843623 -596.88601 0 1916600 -596.88601 -596.88601 -0.087839445 -0.14912591 0.18779043 -0.30218286 -596.88601 0 1916700 -596.88601 -596.88601 0.021858897 -0.10483128 0.14768457 0.0227234 -596.88601 0 1916800 -596.88601 -596.88601 0.0677623 -0.28122613 0.16618772 0.31832531 -596.88601 0 1916900 -596.88601 -596.88601 0.015053533 0.0071916954 0.006523145 0.031445758 -596.88601 0 1917000 -596.88601 -596.88601 0.0011356054 0.00055300225 0.00052757029 0.0023262436 -596.88601 0 1917100 -596.88601 -596.88601 0.00017136282 -6.3295087e-05 -9.0713257e-05 0.00066809681 -596.88601 0 1917200 -596.88601 -596.88601 -5.8056775e-07 -6.0676698e-07 -2.6640284e-07 -8.6853343e-07 -596.88601 0 1917248 -596.88601 -596.88601 -8.4834651e-08 4.2894219e-07 -1.2718487e-07 -5.5626128e-07 -596.88601 0 Loop time of 1.8851 on 1 procs for 1202 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -596.842452214 -596.886007164 -596.886007164 Force two-norm initial, final = 5.9369 1.22515e-09 Force max component initial, final = 5.77463 9.45022e-10 Final line search alpha, max atom move = 1 9.45022e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 75.15 Neigh | 0.22456 | 0.22456 | 0.22456 | 0.0 | 11.91 Comm | 0.073301 | 0.073301 | 0.073301 | 0.0 | 3.89 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.07 Other | | 0.1691 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 Neighbor list builds = 222 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917248 -597.27693 -597.27693 -1224.4625 -26.598854 34.506505 -3681.2953 -597.27693 0 1917300 -597.32714 -597.32714 -391.07911 -262.54204 -288.3173 -622.37799 -597.32714 0 1917400 -597.32977 -597.32977 3.420383 14.431998 -6.576369 2.40552 -597.32977 0 1917500 -597.32982 -597.32982 0.38907527 -1.8588496 -6.9910924 10.017168 -597.32982 0 1917600 -597.32984 -597.32984 0.34298492 0.36508118 0.48685033 0.17702325 -597.32984 0 1917700 -597.32984 -597.32984 -0.29005841 0.47878002 -1.0917659 -0.25718937 -597.32984 0 1917800 -597.32984 -597.32984 0.13615212 -0.60842653 0.99055091 0.026331978 -597.32984 0 1917900 -597.32984 -597.32984 0.42374533 0.61330145 0.5219377 0.13599685 -597.32984 0 1918000 -597.32984 -597.32984 -0.20342742 -0.17930955 0.35431935 -0.78529205 -597.32984 0 1918100 -597.32984 -597.32984 -0.0034439069 0.00019489482 -0.0031115033 -0.0074151121 -597.32984 0 1918200 -597.32984 -597.32984 -0.0017189548 -0.00255022 -0.0045677171 0.0019610726 -597.32984 0 1918300 -597.32984 -597.32984 6.8584378e-05 0.00015677978 0.00010799447 -5.902112e-05 -597.32984 0 1918400 -597.32984 -597.32984 3.5076497e-08 -3.1319034e-08 -9.4262489e-08 2.3081101e-07 -597.32984 0 1918450 -597.32984 -597.32984 9.0948228e-09 -7.0079342e-09 9.0509255e-09 2.5241477e-08 -597.32984 0 Loop time of 2.0537 on 1 procs for 1202 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.276934001 -597.329840428 -597.329840428 Force two-norm initial, final = 6.43283 5.40034e-11 Force max component initial, final = 6.25038 4.28584e-11 Final line search alpha, max atom move = 1 4.28584e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 74.10 Neigh | 0.25628 | 0.25628 | 0.25628 | 0.0 | 12.48 Comm | 0.082241 | 0.082241 | 0.082241 | 0.0 | 4.00 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.07 Other | | 0.1917 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 267 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918450 -597.75646 -597.75646 -1304.9387 -122.08746 90.029301 -3882.7579 -597.75646 0 1918500 -597.81436 -597.81436 28.228622 119.9705 -64.385695 29.101055 -597.81436 0 1918600 -597.81684 -597.81684 26.420231 40.533925 -10.333971 49.060739 -597.81684 0 1918700 -597.8169 -597.8169 -8.531552 23.576634 -29.539001 -19.632289 -597.8169 0 1918800 -597.81691 -597.81691 0.62009074 2.0210356 2.359651 -2.5204144 -597.81691 0 1918900 -597.81691 -597.81691 0.14613791 0.27462186 -0.66339307 0.82718495 -597.81691 0 1919000 -597.81691 -597.81691 -0.90299909 -2.3409332 -1.2815819 0.91351779 -597.81691 0 1919100 -597.81691 -597.81691 0.10032783 -0.24904689 0.42986304 0.12016732 -597.81691 0 1919200 -597.81691 -597.81691 0.025083674 0.03446671 0.036657278 0.0041270355 -597.81691 0 1919300 -597.81691 -597.81691 -0.0048312097 -0.0093080832 -0.0086549943 0.0034694483 -597.81691 0 1919400 -597.81691 -597.81691 2.3284306e-05 -1.7077439e-05 9.6180869e-05 -9.2505128e-06 -597.81691 0 1919500 -597.81691 -597.81691 -7.2253912e-08 -3.3834338e-07 -1.404949e-07 2.6207655e-07 -597.81691 0 1919600 -597.81691 -597.81691 4.9264117e-09 8.6745459e-08 5.6767144e-09 -7.7642938e-08 -597.81691 0 1919618 -597.81691 -597.81691 -1.7819207e-09 -4.8510114e-09 5.7119187e-09 -6.2066694e-09 -597.81691 0 Loop time of 2.20738 on 1 procs for 1168 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -597.75646471 -597.816910593 -597.816910593 Force two-norm initial, final = 6.79203 5.01594e-11 Force max component initial, final = 6.58838 1.05323e-11 Final line search alpha, max atom move = 1 1.05323e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5958 | 1.5958 | 1.5958 | 0.0 | 72.30 Neigh | 0.30133 | 0.30133 | 0.30133 | 0.0 | 13.65 Comm | 0.086497 | 0.086497 | 0.086497 | 0.0 | 3.92 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.06 Other | | 0.2221 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 272 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919618 -598.26366 -598.26366 -1347.8513 -273.59179 164.07554 -3934.0376 -598.26366 0 1919700 -598.32606 -598.32606 22.793838 120.38884 -225.69439 173.68706 -598.32606 0 1919800 -598.32719 -598.32719 -21.92627 -43.18436 -6.1436762 -16.450774 -598.32719 0 1919900 -598.32723 -598.32723 -3.9795247 -3.6781646 -7.171988 -1.0884216 -598.32723 0 1920000 -598.32724 -598.32724 1.6614346 0.069016077 1.0598559 3.8554318 -598.32724 0 1920100 -598.32724 -598.32724 -0.047867163 0.18587938 -0.21467557 -0.11480529 -598.32724 0 1920200 -598.32724 -598.32724 0.079585949 0.081866087 0.20102653 -0.044134771 -598.32724 0 1920300 -598.32724 -598.32724 0.035894992 0.0054484348 0.038771022 0.06346552 -598.32724 0 1920400 -598.32724 -598.32724 5.8074884e-05 -0.00099472426 -0.00024520149 0.0014141504 -598.32724 0 1920500 -598.32724 -598.32724 -5.5077361e-05 -6.9448928e-05 -4.6959591e-05 -4.8823563e-05 -598.32724 0 1920529 -598.32724 -598.32724 1.2371053e-06 1.5004504e-06 1.1180708e-06 1.0927946e-06 -598.32724 0 Loop time of 1.72215 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.263657454 -598.327240396 -598.327240396 Force two-norm initial, final = 6.90084 6.05752e-09 Force max component initial, final = 6.67114 2.54246e-09 Final line search alpha, max atom move = 1 2.54246e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 70.03 Neigh | 0.28742 | 0.28742 | 0.28742 | 0.0 | 16.69 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 4.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1566 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 270 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920529 -598.76729 -598.76729 -1310.3927 -462.22582 277.93866 -3746.8908 -598.76729 0 1920600 -598.82498 -598.82498 24.643302 39.669294 42.759141 -8.4985289 -598.82498 0 1920700 -598.82605 -598.82605 1.8786925 -0.6279667 -8.1260686 14.390113 -598.82605 0 1920800 -598.82606 -598.82606 0.10984347 -1.2598968 0.97274384 0.61668338 -598.82606 0 1920900 -598.82606 -598.82606 -0.29267632 -0.42902602 -0.7061214 0.25711846 -598.82606 0 1921000 -598.82606 -598.82606 -0.69193136 -1.1946364 -1.7508503 0.86969272 -598.82606 0 1921100 -598.82606 -598.82606 -0.015713036 -0.0098641567 -0.037575475 0.00030052502 -598.82606 0 1921200 -598.82606 -598.82606 -0.016814389 -0.022972252 -0.015037486 -0.012433429 -598.82606 0 1921300 -598.82606 -598.82606 -0.017187813 -0.005695469 -0.026419642 -0.019448328 -598.82606 0 1921400 -598.82606 -598.82606 -7.1373734e-05 -0.0002283113 -5.3820084e-05 6.8010184e-05 -598.82606 0 1921500 -598.82606 -598.82606 6.9808992e-06 -0.00012715634 -4.7696835e-06 0.00015286872 -598.82606 0 1921574 -598.82606 -598.82606 2.2548001e-06 -3.1435833e-05 5.1108496e-06 3.3089383e-05 -598.82606 0 Loop time of 1.8847 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.767287657 -598.826064704 -598.826064704 Force two-norm initial, final = 6.61893 7.86623e-08 Force max component initial, final = 6.34974 5.60819e-08 Final line search alpha, max atom move = 1 5.60819e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 71.63 Neigh | 0.28641 | 0.28641 | 0.28641 | 0.0 | 15.20 Comm | 0.075483 | 0.075483 | 0.075483 | 0.0 | 4.01 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.06 Other | | 0.1715 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 255 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921574 -599.21742 -599.21742 -1175.0921 -677.85623 434.20767 -3281.6278 -599.21742 0 1921600 -599.25763 -599.25763 -6.2419777 -66.766527 26.103169 21.937425 -599.25763 0 1921700 -599.26158 -599.26158 -9.653716 -2.2717864 27.598792 -54.288154 -599.26158 0 1921800 -599.26167 -599.26167 -4.5100626 -10.402594 3.7552508 -6.8828444 -599.26167 0 1921900 -599.26168 -599.26168 -0.33543471 -0.64431379 -0.24944444 -0.1125459 -599.26168 0 1922000 -599.26168 -599.26168 -0.23707044 -0.42784245 0.34703536 -0.63040422 -599.26168 0 1922100 -599.26168 -599.26168 -0.00019521772 0.010947045 -0.08808035 0.076547652 -599.26168 0 1922200 -599.26168 -599.26168 0.00024390724 -0.00049743736 0.0011254463 0.00010371281 -599.26168 0 1922300 -599.26168 -599.26168 -7.4277817e-07 3.0197132e-06 3.8879613e-06 -9.1360091e-06 -599.26168 0 1922338 -599.26168 -599.26168 1.0389803e-08 1.4163402e-08 -4.4248811e-08 6.1254818e-08 -599.26168 0 Loop time of 1.40048 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.217418148 -599.261676132 -599.261676132 Force two-norm initial, final = 5.89856 1.64624e-10 Force max component initial, final = 5.55802 1.03759e-10 Final line search alpha, max atom move = 1 1.03759e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9976 | 0.9976 | 0.9976 | 0.0 | 71.23 Neigh | 0.21727 | 0.21727 | 0.21727 | 0.0 | 15.51 Comm | 0.056816 | 0.056816 | 0.056816 | 0.0 | 4.06 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.06 Other | | 0.1278 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 202 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922338 -599.5537 -599.5537 -885.75793 -925.31606 635.55903 -2367.5168 -599.5537 0 1922400 -599.57574 -599.57574 -110.16579 3.8521591 -85.907678 -248.44184 -599.57574 0 1922500 -599.57676 -599.57676 19.377822 52.099666 9.8660993 -3.8322978 -599.57676 0 1922600 -599.57677 -599.57677 1.0145967 1.2401518 0.87708701 0.92655119 -599.57677 0 1922700 -599.57677 -599.57677 -1.2203118 -5.6093378 2.5443591 -0.59595669 -599.57677 0 1922800 -599.57678 -599.57678 -2.6584194 -4.4889446 -0.21085091 -3.2754626 -599.57678 0 1922900 -599.57678 -599.57678 0.058415719 0.18847795 -0.22403517 0.21080439 -599.57678 0 1923000 -599.57678 -599.57678 0.1177533 0.11465531 0.11300994 0.12559466 -599.57678 0 1923050 -599.57678 -599.57678 -0.02747317 0.00061263278 -0.071902554 -0.011129589 -599.57678 0 Loop time of 1.34836 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.553702659 -599.576775227 -599.576775227 Force two-norm initial, final = 4.55848 0.000140809 Force max component initial, final = 4.00784 0.000121653 Final line search alpha, max atom move = 1 0.000121653 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93913 | 0.93913 | 0.93913 | 0.0 | 69.65 Neigh | 0.23357 | 0.23357 | 0.23357 | 0.0 | 17.32 Comm | 0.054465 | 0.054465 | 0.054465 | 0.0 | 4.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.06 Other | | 0.1202 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923050 -599.72607 -599.72607 -432.34915 -982.59915 851.55409 -1166.0024 -599.72607 0 1923100 -599.73167 -599.73167 6.9767084 83.34268 -10.624735 -51.787819 -599.73167 0 1923200 -599.73191 -599.73191 1.982706 11.417452 -15.289343 9.8200085 -599.73191 0 1923300 -599.73193 -599.73193 0.50306606 4.1512779 2.0602284 -4.7023081 -599.73193 0 1923400 -599.73193 -599.73193 -0.72497922 -0.50447049 0.1829386 -1.8534058 -599.73193 0 1923500 -599.73193 -599.73193 0.2827927 -0.26170904 0.41798702 0.6921001 -599.73193 0 1923600 -599.73193 -599.73193 0.19937423 0.26120276 0.23688132 0.1000386 -599.73193 0 1923700 -599.73193 -599.73193 0.51195925 0.030763664 0.70547157 0.7996425 -599.73193 0 1923800 -599.73193 -599.73193 0.052236328 -0.3929457 0.17696607 0.37268861 -599.73193 0 1923900 -599.73193 -599.73193 -0.00048287032 -0.00043788804 0.00013817692 -0.0011488999 -599.73193 0 1923977 -599.73193 -599.73193 0.00039039467 0.00055668307 0.0003731414 0.00024135953 -599.73193 0 Loop time of 1.71447 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.726072652 -599.731931976 -599.731931976 Force two-norm initial, final = 3.00252 1.28281e-06 Force max component initial, final = 1.97319 9.4211e-07 Final line search alpha, max atom move = 1 9.4211e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 73.13 Neigh | 0.23006 | 0.23006 | 0.23006 | 0.0 | 13.42 Comm | 0.06719 | 0.06719 | 0.06719 | 0.0 | 3.92 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.06 Other | | 0.1621 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 212 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923977 -599.72789 -599.72789 11.994089 -1002.4664 1007.6778 30.770897 -599.72789 0 1924000 -599.72835 -599.72835 -8.2401679 -15.861032 -2.6812708 -6.1782007 -599.72835 0 1924100 -599.72836 -599.72836 -0.21932983 0.77618446 -0.63819607 -0.79597789 -599.72836 0 1924200 -599.72836 -599.72836 -0.086544681 0.32398041 -0.53782999 -0.045784469 -599.72836 0 1924300 -599.72836 -599.72836 0.064348469 -0.15399968 0.49880207 -0.15175699 -599.72836 0 1924400 -599.72836 -599.72836 -0.0037584896 -0.0011447233 0.00777724 -0.017907985 -599.72836 0 1924410 -599.72836 -599.72836 -0.068392114 -0.072450168 -0.037109731 -0.095616444 -599.72836 0 Loop time of 0.663128 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.727885471 -599.728355242 -599.728355242 Force two-norm initial, final = 2.4056 0.000220486 Force max component initial, final = 1.70499 0.000161783 Final line search alpha, max atom move = 1 0.000161783 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55397 | 0.55397 | 0.55397 | 0.0 | 83.54 Neigh | 0.016756 | 0.016756 | 0.016756 | 0.0 | 2.53 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 3.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.08 Other | | 0.068 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 16 Dangerous builds = 11 All done Total wall time: 1:09:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.53837 4.53837 4.53837 Created orthogonal box = (0 0 0) to (5.55835 3.20911 151.973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.41113 6.41822 7.86069 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7599 ghost atom cutoff = 13.7599 binsize = 6.87995, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -588.29002 -588.29002 31280.28 -2468.8546 -2468.8546 98778.551 -588.29002 0 100 -597.30133 -597.30133 -619.84143 -151.27844 503.79581 -2212.0416 -597.30133 0 200 -597.41444 -597.41444 379.27502 583.39174 299.39442 255.03888 -597.41444 0 300 -597.43672 -597.43672 -99.360452 -259.42415 13.477161 -52.134365 -597.43672 0 400 -597.43807 -597.43807 -83.10523 -192.06586 -35.841425 -21.408405 -597.43807 0 500 -597.43846 -597.43846 -29.455023 -39.601108 -32.090194 -16.673766 -597.43846 0 600 -597.4385 -597.4385 -28.401115 -32.239698 -13.580205 -39.383442 -597.4385 0 700 -597.75649 -597.75649 -3192.371 -5630.5721 -2516.5884 -1429.9524 -597.75649 0 800 -599.17277 -599.17277 1719.2931 2424.6919 749.44225 1983.745 -599.17277 0 900 -599.39976 -599.39976 -1927.9399 -1177.0514 -2648.7702 -1957.9982 -599.39976 0 1000 -599.45975 -599.45975 -494.1385 -613.17136 -45.112175 -824.13197 -599.45975 0 1100 -599.48768 -599.48768 77.783388 -798.61233 221.40432 810.55817 -599.48768 0 1200 -599.57733 -599.57733 32.490451 148.13712 -73.845022 23.179257 -599.57733 0 1300 -599.59615 -599.59615 -43.10766 -73.705091 -14.809095 -40.808793 -599.59615 0 1400 -599.61169 -599.61169 -29.55811 5.5998199 -70.835472 -23.438678 -599.61169 0 1500 -599.61234 -599.61234 14.493137 18.653404 42.706392 -17.880386 -599.61234 0 1600 -599.61259 -599.61259 3.4741822 -19.061155 22.728782 6.7549198 -599.61259 0 1700 -599.61275 -599.61275 -2.7085372 -0.17295909 -3.5121392 -4.4405132 -599.61275 0 1800 -599.61277 -599.61277 -5.189098 -6.3405635 -6.1437886 -3.082942 -599.61277 0 1900 -599.61279 -599.61279 -1.5511164 -5.3062021 3.0426217 -2.3897689 -599.61279 0 2000 -599.61279 -599.61279 -3.117159 -1.3546616 -3.9116584 -4.0851568 -599.61279 0 2100 -599.6128 -599.6128 -0.95437987 -2.3649817 -0.60500545 0.10684756 -599.6128 0 2200 -599.6128 -599.6128 0.58533578 1.0650415 -0.17446407 0.86542995 -599.6128 0 2300 -599.6128 -599.6128 0.84032282 1.9534745 -1.2666056 1.8340996 -599.6128 0 2400 -599.6128 -599.6128 0.050201306 0.33888323 0.68205793 -0.87033724 -599.6128 0 2500 -599.6128 -599.6128 -0.20449624 -0.19158673 -0.18175054 -0.24015144 -599.6128 0 2600 -599.6128 -599.6128 0.027073035 0.17508171 -0.046551406 -0.047311203 -599.6128 0 2700 -599.6128 -599.6128 -0.0080512359 -0.065253849 -0.039934129 0.08103427 -599.6128 0 2761 -599.6128 -599.6128 -0.013044804 -0.006019976 -0.017542652 -0.015571783 -599.6128 0 Loop time of 5.09933 on 1 procs for 2761 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.290016305 -599.612803182 -599.612803182 Force two-norm initial, final = 178.965 4.64099e-05 Force max component initial, final = 167.128 2.96189e-05 Final line search alpha, max atom move = 1 2.96189e-05 Iterations, force evaluations = 2761 5520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1938 | 3.1938 | 3.1938 | 0.0 | 62.63 Neigh | 1.3088 | 1.3088 | 1.3088 | 0.0 | 25.67 Comm | 0.21154 | 0.21154 | 0.21154 | 0.0 | 4.15 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3846 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 1388 Dangerous builds = 907 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761 -588.22324 -588.22324 31121.029 6491.0665 -11167.754 98039.776 -588.22324 0 2800 -596.88161 -596.88161 629.10589 1255.5131 -3142.7297 3774.5343 -596.88161 0 2900 -597.18757 -597.18757 -63.988152 541.67723 -333.28878 -400.3529 -597.18757 0 3000 -597.23662 -597.23662 27.782532 406.19773 -761.86372 439.01359 -597.23662 0 3100 -597.84995 -597.84995 -1869.7831 404.10611 -3608.1289 -2405.3264 -597.84995 0 3200 -599.00026 -599.00026 3884.1834 5482.7116 -9.712895 6179.5514 -599.00026 0 3300 -599.51199 -599.51199 -754.22772 1576.7047 -1312.2302 -2527.1577 -599.51199 0 3400 -599.58592 -599.58592 377.16503 591.39854 448.42718 91.669383 -599.58592 0 3500 -599.6563 -599.6563 67.173499 428.69547 -373.73797 146.563 -599.6563 0 3600 -599.68741 -599.68741 561.20224 841.94416 284.74451 556.91806 -599.68741 0 3700 -599.7264 -599.7264 -62.811883 -27.402977 -139.20393 -21.828746 -599.7264 0 3800 -599.73217 -599.73217 16.641124 386.06077 -288.78953 -47.347872 -599.73217 0 3900 -599.73879 -599.73879 -79.080121 -95.202885 59.508687 -201.54617 -599.73879 0 4000 -599.74453 -599.74453 -14.27868 52.112333 -67.012577 -27.935796 -599.74453 0 4100 -599.74539 -599.74539 43.214042 -4.9281266 62.186674 72.383579 -599.74539 0 4200 -599.74811 -599.74811 12.968625 19.689344 9.0046542 10.211877 -599.74811 0 4300 -599.74823 -599.74823 0.78224253 0.96453016 0.9628365 0.41936094 -599.74823 0 4400 -599.74824 -599.74824 -9.2504554 -6.7126297 -7.2637885 -13.774948 -599.74824 0 4500 -599.74825 -599.74825 0.0999461 0.0011593792 0.16027958 0.13839934 -599.74825 0 4600 -599.74825 -599.74825 0.49537099 0.26898526 1.3612866 -0.14415886 -599.74825 0 4700 -599.74825 -599.74825 -0.51889544 -0.44641098 -0.28565272 -0.82462263 -599.74825 0 4800 -599.74825 -599.74825 -0.55762617 -0.022784242 -0.71915328 -0.93094097 -599.74825 0 4900 -599.74825 -599.74825 0.04635234 0.043770304 -0.74306333 0.83835005 -599.74825 0 5000 -599.74825 -599.74825 -0.097875014 -0.11746237 -0.11142134 -0.064741332 -599.74825 0 5100 -599.74825 -599.74825 -0.0044088122 0.010170513 0.046154057 -0.069551007 -599.74825 0 5200 -599.74825 -599.74825 -0.0028503289 -0.0033092129 0.00033136499 -0.0055731388 -599.74825 0 5300 -599.74825 -599.74825 -8.369306e-06 0.00040885797 -0.00033167612 -0.00010228977 -599.74825 0 5400 -599.74825 -599.74825 4.8863633e-05 4.2273623e-05 5.5580311e-05 4.8736966e-05 -599.74825 0 5500 -599.74825 -599.74825 2.9402127e-06 1.0745544e-06 1.5508723e-06 6.1952112e-06 -599.74825 0 5571 -599.74825 -599.74825 9.5098397e-09 3.0823145e-06 -1.335194e-06 -1.718591e-06 -599.74825 0 Loop time of 4.8142 on 1 procs for 2810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.223244197 -599.748246529 -599.748246529 Force two-norm initial, final = 178.741 6.41891e-09 Force max component initial, final = 165.901 5.20352e-09 Final line search alpha, max atom move = 1 5.20352e-09 Iterations, force evaluations = 2810 5615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0979 | 3.0979 | 3.0979 | 0.0 | 64.35 Neigh | 1.1652 | 1.1652 | 1.1652 | 0.0 | 24.20 Comm | 0.19415 | 0.19415 | 0.19415 | 0.0 | 4.03 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3564 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 1300 Dangerous builds = 843 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5571 -599.74631 -599.74631 5.5990149 -164.66197 166.58905 14.869961 -599.74631 0 5600 -599.74633 -599.74633 -0.23579033 -1.4370435 0.49467357 0.23499898 -599.74633 0 5700 -599.74633 -599.74633 -0.077884887 -0.70485995 0.32990225 0.14130304 -599.74633 0 5800 -599.74633 -599.74633 0.13941936 0.011483164 0.25416391 0.152611 -599.74633 0 5900 -599.74633 -599.74633 -0.099165329 0.017287694 -0.0043596092 -0.31042407 -599.74633 0 6000 -599.74633 -599.74633 -0.00026321318 -0.00044185634 0.00081838437 -0.0011661676 -599.74633 0 6100 -599.74633 -599.74633 2.062593e-05 3.4304246e-06 3.8068405e-06 5.4640524e-05 -599.74633 0 6184 -599.74633 -599.74633 -4.7144121e-07 -8.5463171e-08 -7.6137793e-07 -5.6748252e-07 -599.74633 0 Loop time of 0.831629 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.74631456 -599.74632809 -599.74632809 Force two-norm initial, final = 0.397174 1.64348e-09 Force max component initial, final = 0.281865 1.28818e-09 Final line search alpha, max atom move = 1 1.28818e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71587 | 0.71587 | 0.71587 | 0.0 | 86.08 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 0.44 Comm | 0.028436 | 0.028436 | 0.028436 | 0.0 | 3.42 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.08289 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6184 -599.74069 -599.74069 16.35552 -162.73545 168.40188 43.400125 -599.74069 0 6200 -599.7407 -599.7407 -1.16758 -2.4387525 -0.91281174 -0.15117578 -599.7407 0 6300 -599.74071 -599.74071 -0.060045977 0.2243668 -0.24241909 -0.16208564 -599.74071 0 6328 -599.74071 -599.74071 -0.0283788 -0.024141863 -0.048249989 -0.012744547 -599.74071 0 Loop time of 0.21761 on 1 procs for 144 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.740685603 -599.740705508 -599.740705508 Force two-norm initial, final = 0.403468 0.000114261 Force max component initial, final = 0.284932 8.16348e-05 Final line search alpha, max atom move = 1 8.16348e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16743 | 0.16743 | 0.16743 | 0.0 | 76.94 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 10.59 Comm | 0.0079911 | 0.0079911 | 0.0079911 | 0.0 | 3.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.07 Other | | 0.01894 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6328 -599.73156 -599.73156 26.502479 -160.51079 169.71049 70.307739 -599.73156 0 6400 -599.73159 -599.73159 -2.5707088 0.55549065 -3.4201437 -4.8474734 -599.73159 0 6500 -599.73159 -599.73159 0.22712562 0.55291307 0.18362671 -0.055162906 -599.73159 0 6600 -599.73159 -599.73159 0.075384723 0.063901517 0.16809325 -0.0058405978 -599.73159 0 6700 -599.73159 -599.73159 0.045765315 0.043598534 0.047110208 0.046587203 -599.73159 0 6775 -599.73159 -599.73159 7.3537348e-06 -1.9186445e-06 -8.5685219e-06 3.2548371e-05 -599.73159 0 Loop time of 0.636205 on 1 procs for 447 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.73155877 -599.731590304 -599.731590304 Force two-norm initial, final = 0.413996 2.42996e-07 Force max component initial, final = 0.287148 5.50713e-08 Final line search alpha, max atom move = 1 5.50713e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51323 | 0.51323 | 0.51323 | 0.0 | 80.67 Neigh | 0.040736 | 0.040736 | 0.040736 | 0.0 | 6.40 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 3.61 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.06 Other | | 0.05875 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6775 -599.71916 -599.71916 36.083748 -157.95039 170.66418 95.537447 -599.71916 0 6800 -599.7192 -599.7192 3.7195635 -4.2435667 10.793024 4.6092336 -599.7192 0 6900 -599.71921 -599.71921 1.9535689 -0.53094669 5.8396482 0.55200524 -599.71921 0 7000 -599.71921 -599.71921 -0.22907113 -0.55106347 0.26127806 -0.39742797 -599.71921 0 7100 -599.71921 -599.71921 -0.041593421 -0.095707596 -0.12338346 0.094310797 -599.71921 0 7200 -599.71921 -599.71921 -0.050549404 -0.00038828193 -0.075432052 -0.075827877 -599.71921 0 7300 -599.71921 -599.71921 -0.010291836 -0.0064003702 -0.088281574 0.063806436 -599.71921 0 7400 -599.71921 -599.71921 -0.0052827805 0.020946467 0.0034206284 -0.040215437 -599.71921 0 7500 -599.71921 -599.71921 -0.03590754 0.018304959 -0.10576076 -0.02026682 -599.71921 0 7600 -599.71921 -599.71921 -0.0004105757 0.00052753645 -0.0027206874 0.00096142386 -599.71921 0 7659 -599.71921 -599.71921 -3.1846958e-05 -4.2376508e-06 6.4282805e-05 -0.00015558603 -599.71921 0 Loop time of 1.19211 on 1 procs for 884 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.719160181 -599.719207629 -599.719207629 Force two-norm initial, final = 0.427598 2.87112e-07 Force max component initial, final = 0.288764 2.63251e-07 Final line search alpha, max atom move = 1 2.63251e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99275 | 0.99275 | 0.99275 | 0.0 | 83.28 Neigh | 0.048289 | 0.048289 | 0.048289 | 0.0 | 4.05 Comm | 0.041252 | 0.041252 | 0.041252 | 0.0 | 3.46 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1088 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7659 -599.70373 -599.70373 44.981892 -155.15681 171.12266 118.97983 -599.70373 0 7700 -599.70379 -599.70379 -1.5110788 0.31426481 -3.2765401 -1.5709612 -599.70379 0 7800 -599.70379 -599.70379 0.47985527 0.75351387 -0.25005694 0.93610887 -599.70379 0 7900 -599.70379 -599.70379 0.10938752 0.22677891 -0.021825549 0.12320918 -599.70379 0 8000 -599.70379 -599.70379 0.021761406 0.01606726 0.039342195 0.0098747637 -599.70379 0 8100 -599.70379 -599.70379 -0.0049048712 -0.0023242842 0.002506958 -0.014897288 -599.70379 0 8200 -599.70379 -599.70379 -0.00015819169 5.366205e-05 -2.9092359e-05 -0.00049914476 -599.70379 0 8300 -599.70379 -599.70379 8.4860007e-08 2.1109572e-07 4.6924427e-07 -4.2575996e-07 -599.70379 0 8400 -599.70379 -599.70379 3.7777103e-08 3.5595857e-08 2.7613775e-08 5.0121676e-08 -599.70379 0 8455 -599.70379 -599.70379 5.3635957e-08 1.0102536e-07 7.22924e-08 -1.2409892e-08 -599.70379 0 Loop time of 1.10455 on 1 procs for 796 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.703726248 -599.703792687 -599.703792687 Force two-norm initial, final = 0.442979 2.14119e-10 Force max component initial, final = 0.289544 1.70948e-10 Final line search alpha, max atom move = 1 1.70948e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92103 | 0.92103 | 0.92103 | 0.0 | 83.39 Neigh | 0.040046 | 0.040046 | 0.040046 | 0.0 | 3.63 Comm | 0.038083 | 0.038083 | 0.038083 | 0.0 | 3.45 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.09 Other | | 0.1042 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8455 -599.6855 -599.6855 53.203116 -152.13848 171.14582 140.60201 -599.6855 0 8500 -599.68558 -599.68558 1.7768236 -1.6967005 -0.064862799 7.0920342 -599.68558 0 8600 -599.68559 -599.68559 -2.2015922 -4.5334407 -4.755884 2.684548 -599.68559 0 8700 -599.68559 -599.68559 0.63210446 0.71126192 -0.23349311 1.4185446 -599.68559 0 8800 -599.68559 -599.68559 0.091899797 0.14938393 -0.0089677618 0.13528322 -599.68559 0 8900 -599.68559 -599.68559 0.053235661 0.15782591 -0.083619979 0.085501052 -599.68559 0 9000 -599.68559 -599.68559 0.0014428302 0.0017338816 0.00093527488 0.0016593341 -599.68559 0 9100 -599.68559 -599.68559 6.1440903e-05 -0.00012729237 0.00025329498 5.8320098e-05 -599.68559 0 9200 -599.68559 -599.68559 -1.2958339e-07 -1.2057481e-05 -3.089977e-06 1.4758708e-05 -599.68559 0 9300 -599.68559 -599.68559 8.5067116e-10 4.7366057e-09 1.2270623e-08 -1.4455215e-08 -599.68559 0 9400 -599.68559 -599.68559 3.7108881e-09 9.5846904e-09 -1.6791186e-09 3.2270926e-09 -599.68559 0 9414 -599.68559 -599.68559 2.0545382e-08 3.1709139e-08 2.2924063e-08 7.0029422e-09 -599.68559 0 Loop time of 1.33622 on 1 procs for 959 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.685499787 -599.685587313 -599.685587313 Force two-norm initial, final = 0.459169 6.8931e-11 Force max component initial, final = 0.289587 5.36569e-11 Final line search alpha, max atom move = 1 5.36569e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0991 | 1.0991 | 1.0991 | 0.0 | 82.25 Neigh | 0.065682 | 0.065682 | 0.065682 | 0.0 | 4.92 Comm | 0.047378 | 0.047378 | 0.047378 | 0.0 | 3.55 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.123 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9414 -599.66473 -599.66473 60.733819 -148.92605 170.74853 160.37897 -599.66473 0 9500 -599.66484 -599.66484 -0.63291209 -4.1757349 0.2221122 2.0548864 -599.66484 0 9600 -599.66484 -599.66484 0.80605478 1.3659845 1.6494018 -0.59722189 -599.66484 0 9700 -599.66484 -599.66484 0.29755275 1.0705765 -0.10550609 -0.072412142 -599.66484 0 9800 -599.66484 -599.66484 -0.041547202 -0.012314637 -0.040934738 -0.071392231 -599.66484 0 9900 -599.66484 -599.66484 -0.036101519 0.08528197 -0.13185403 -0.061732493 -599.66484 0 10000 -599.66484 -599.66484 -0.01696271 -0.013542029 -0.022683523 -0.014662578 -599.66484 0 10100 -599.66484 -599.66484 -0.016197424 -0.044162396 -0.016811901 0.012382024 -599.66484 0 10200 -599.66484 -599.66484 -0.0024936944 -0.0017375853 -0.0025611254 -0.0031823725 -599.66484 0 10225 -599.66484 -599.66484 0.0017423536 0.0014042974 0.0019235704 0.0018991929 -599.66484 0 Loop time of 1.16037 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.664727025 -599.66483679 -599.66483679 Force two-norm initial, final = 0.475352 5.45236e-06 Force max component initial, final = 0.288921 3.25479e-06 Final line search alpha, max atom move = 1 3.25479e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94265 | 0.94265 | 0.94265 | 0.0 | 81.24 Neigh | 0.064047 | 0.064047 | 0.064047 | 0.0 | 5.52 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 3.67 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.1102 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10225 -599.64165 -599.64165 67.570494 -145.54717 169.95034 178.30831 -599.64165 0 10300 -599.64178 -599.64178 -2.3569347 -1.0116195 -1.0442169 -5.0149678 -599.64178 0 10400 -599.64179 -599.64179 -0.12121309 -0.22773683 -0.29075368 0.15485124 -599.64179 0 10500 -599.64179 -599.64179 -0.0065707576 -0.081468663 0.059765085 0.0019913058 -599.64179 0 10600 -599.64179 -599.64179 -0.0004611435 -0.012278265 0.020281644 -0.0093868098 -599.64179 0 10700 -599.64179 -599.64179 -0.00031548426 0.0001165906 -0.0026369244 0.001573881 -599.64179 0 10800 -599.64179 -599.64179 1.7333683e-07 0.00015111737 -9.1260582e-05 -5.9336776e-05 -599.64179 0 10900 -599.64179 -599.64179 -4.6243524e-07 -1.0045282e-06 -4.6194791e-07 7.9170342e-08 -599.64179 0 11000 -599.64179 -599.64179 2.5339835e-08 2.7049736e-08 2.8404677e-08 2.0565093e-08 -599.64179 0 11028 -599.64179 -599.64179 -2.622937e-08 -2.9358293e-08 -3.3618876e-08 -1.5710941e-08 -599.64179 0 Loop time of 1.11312 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.641654634 -599.641786944 -599.641786944 Force two-norm initial, final = 0.490896 8.19065e-11 Force max component initial, final = 0.301719 5.68864e-11 Final line search alpha, max atom move = 1 5.68864e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9163 | 0.9163 | 0.9163 | 0.0 | 82.32 Neigh | 0.051175 | 0.051175 | 0.051175 | 0.0 | 4.60 Comm | 0.040041 | 0.040041 | 0.040041 | 0.0 | 3.60 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.1047 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11028 -599.61653 -599.61653 73.709996 -142.03321 168.76548 194.39771 -599.61653 0 11100 -599.61668 -599.61668 1.5341346 0.11660872 0.30240709 4.1833879 -599.61668 0 11200 -599.61668 -599.61668 0.31285572 0.23220147 0.32194213 0.38442356 -599.61668 0 11300 -599.61668 -599.61668 0.12328488 -0.10970393 0.12852395 0.35103463 -599.61668 0 11400 -599.61668 -599.61668 -0.051959463 0.0063625761 -0.38367133 0.22143036 -599.61668 0 11500 -599.61668 -599.61668 -0.037511513 -0.063064848 0.017377847 -0.066847538 -599.61668 0 11600 -599.61668 -599.61668 -0.0019291937 -0.00072010294 -0.0020860865 -0.0029813916 -599.61668 0 11700 -599.61668 -599.61668 -0.0030382686 0.0020279846 -0.0048468414 -0.006295949 -599.61668 0 11713 -599.61668 -599.61668 0.00091388837 0.0030469319 0.00015584998 -0.00046111677 -599.61668 0 Loop time of 0.937246 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.616527157 -599.616681581 -599.616681581 Force two-norm initial, final = 0.50532 7.32154e-06 Force max component initial, final = 0.328952 5.15624e-06 Final line search alpha, max atom move = 1 5.15624e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76188 | 0.76188 | 0.76188 | 0.0 | 81.29 Neigh | 0.054763 | 0.054763 | 0.054763 | 0.0 | 5.84 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 3.65 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.08566 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11713 -599.58958 -599.58958 79.167071 -138.40207 167.22181 208.68147 -599.58958 0 11800 -599.58976 -599.58976 -9.0084585 -7.3236745 -13.507791 -6.1939096 -599.58976 0 11900 -599.58976 -599.58976 -0.072666655 -0.29248002 -0.063850021 0.13833008 -599.58976 0 12000 -599.58976 -599.58976 -0.0014691314 -0.0039175227 -0.00068855358 0.00019868201 -599.58976 0 12100 -599.58976 -599.58976 -0.008291269 -0.0081692957 -0.0080154199 -0.0086890913 -599.58976 0 12115 -599.58976 -599.58976 -9.0152715e-06 0.00044522818 -0.00043100644 -4.1267556e-05 -599.58976 0 Loop time of 0.565682 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.589584754 -599.589760252 -599.589760252 Force two-norm initial, final = 0.518288 1.11848e-06 Force max component initial, final = 0.353131 7.53467e-07 Final line search alpha, max atom move = 1 7.53467e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44458 | 0.44458 | 0.44458 | 0.0 | 78.59 Neigh | 0.04982 | 0.04982 | 0.04982 | 0.0 | 8.81 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 3.69 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.07 Other | | 0.04995 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12115 -599.56106 -599.56106 83.951343 -134.68673 165.33953 221.20123 -599.56106 0 12200 -599.56125 -599.56125 -0.7499143 -0.68179081 -1.9552699 0.38731776 -599.56125 0 12300 -599.56126 -599.56126 0.11997307 -0.13662421 -0.84877588 1.3453193 -599.56126 0 12400 -599.56126 -599.56126 -0.0012028667 -0.11480947 0.041380311 0.069820557 -599.56126 0 12500 -599.56126 -599.56126 -0.00010523552 0.0043760337 0.00037705315 -0.0050687935 -599.56126 0 12600 -599.56126 -599.56126 -6.6953509e-07 -3.2329019e-06 1.6891173e-06 -4.6482068e-07 -599.56126 0 12678 -599.56126 -599.56126 -7.4315996e-09 -6.6222932e-09 -6.185299e-09 -9.4872065e-09 -599.56126 0 Loop time of 0.776148 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.561061354 -599.561256374 -599.561256374 Force two-norm initial, final = 0.52957 2.55821e-11 Force max component initial, final = 0.374327 1.60546e-11 Final line search alpha, max atom move = 1 1.60546e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61889 | 0.61889 | 0.61889 | 0.0 | 79.74 Neigh | 0.059268 | 0.059268 | 0.059268 | 0.0 | 7.64 Comm | 0.028483 | 0.028483 | 0.028483 | 0.0 | 3.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.07 Other | | 0.06887 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12678 -599.5312 -599.5312 93.794327 -117.49983 166.01323 232.86958 -599.5312 0 12700 -599.53139 -599.53139 3.7894806 7.0639485 4.1592903 0.14520287 -599.53139 0 12800 -599.53141 -599.53141 -0.25616939 -0.44633591 -0.26492644 -0.057245813 -599.53141 0 12900 -599.53141 -599.53141 0.16282243 0.1044526 0.52684819 -0.14283349 -599.53141 0 13000 -599.53141 -599.53141 0.027932088 -0.1239125 -0.017646303 0.22535507 -599.53141 0 13100 -599.53141 -599.53141 0.008459359 0.0023395047 -0.035327754 0.058366327 -599.53141 0 13200 -599.53141 -599.53141 0.00055129225 -0.0016322862 0.0041316918 -0.00084552888 -599.53141 0 13300 -599.53141 -599.53141 5.5395289e-06 6.3872442e-06 5.7141971e-06 4.5171454e-06 -599.53141 0 13400 -599.53141 -599.53141 -6.0244484e-07 -6.0328243e-07 -6.7463409e-07 -5.2941799e-07 -599.53141 0 13500 -599.53141 -599.53141 -5.3428904e-09 2.3051442e-08 -2.3510258e-08 -1.5569855e-08 -599.53141 0 13507 -599.53141 -599.53141 7.7741086e-09 4.7653726e-08 -1.0004641e-08 -1.4326759e-08 -599.53141 0 Loop time of 1.10768 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.531201157 -599.531414595 -599.531414595 Force two-norm initial, final = 0.53379 8.93943e-11 Force max component initial, final = 0.394085 8.06498e-11 Final line search alpha, max atom move = 1 8.06498e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9146 | 0.9146 | 0.9146 | 0.0 | 82.57 Neigh | 0.050028 | 0.050028 | 0.050028 | 0.0 | 4.52 Comm | 0.039852 | 0.039852 | 0.039852 | 0.0 | 3.60 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1023 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13507 -599.50023 -599.50023 91.537937 -127.15557 160.61848 241.1509 -599.50023 0 13600 -599.50045 -599.50045 2.9028461 -0.57259739 6.5511345 2.7300011 -599.50045 0 13700 -599.50045 -599.50045 0.92808292 0.90868317 0.6222616 1.253304 -599.50045 0 13800 -599.50046 -599.50046 -0.091246769 -0.17391087 -0.28814785 0.18831842 -599.50046 0 13900 -599.50046 -599.50046 0.060366924 -0.014027015 0.22894097 -0.033813188 -599.50046 0 14000 -599.50046 -599.50046 -0.033206628 -0.058499634 -0.026386468 -0.014733783 -599.50046 0 14100 -599.50046 -599.50046 0.0001014344 -0.00062839243 0.0045371579 -0.0036044622 -599.50046 0 14200 -599.50046 -599.50046 -0.0012011203 -0.0027533588 -0.0019728826 0.0011228806 -599.50046 0 14255 -599.50046 -599.50046 8.9864195e-06 4.0706423e-05 -8.1259922e-05 6.7512758e-05 -599.50046 0 Loop time of 1.10673 on 1 procs for 748 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.500227125 -599.500455091 -599.500455091 Force two-norm initial, final = 0.54653 6.26319e-07 Force max component initial, final = 0.408113 1.37521e-07 Final line search alpha, max atom move = 1 1.37521e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88378 | 0.88378 | 0.88378 | 0.0 | 79.86 Neigh | 0.078939 | 0.078939 | 0.078939 | 0.0 | 7.13 Comm | 0.040502 | 0.040502 | 0.040502 | 0.0 | 3.66 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.1027 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14255 -599.46841 -599.46841 111.52925 -95.964013 158.82091 271.73085 -599.46841 0 14300 -599.46865 -599.46865 -3.4793873 4.0799081 3.240596 -17.758666 -599.46865 0 14400 -599.46866 -599.46866 0.17202837 0.35874481 -0.029313725 0.18665402 -599.46866 0 14500 -599.46866 -599.46866 -0.24022164 -0.42912776 -0.15317919 -0.13835797 -599.46866 0 14600 -599.46866 -599.46866 0.0011116621 0.0028274817 0.0057577742 -0.0052502695 -599.46866 0 14609 -599.46866 -599.46866 -1.9092963e-05 0.00042914862 -0.00025787015 -0.00022855736 -599.46866 0 Loop time of 0.523703 on 1 procs for 354 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.468406879 -599.468661897 -599.468661897 Force two-norm initial, final = 0.568383 2.98504e-06 Force max component initial, final = 0.459879 7.26345e-07 Final line search alpha, max atom move = 1 7.26345e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39098 | 0.39098 | 0.39098 | 0.0 | 74.66 Neigh | 0.069312 | 0.069312 | 0.069312 | 0.0 | 13.23 Comm | 0.01967 | 0.01967 | 0.01967 | 0.0 | 3.76 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.06 Other | | 0.04335 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14609 -599.43589 -599.43589 96.60501 -119.46209 154.78842 254.4887 -599.43589 0 14700 -599.43614 -599.43614 -4.4572965 7.7699522 -4.6861646 -16.455677 -599.43614 0 14800 -599.43615 -599.43615 0.18733214 0.022620737 -0.82643615 1.3658118 -599.43615 0 14900 -599.43615 -599.43615 -0.058241282 -0.24860781 0.0020632407 0.071820724 -599.43615 0 15000 -599.43615 -599.43615 -0.050432297 -0.0096733625 -0.14691242 0.005288897 -599.43615 0 15100 -599.43615 -599.43615 0.0054642814 0.076879813 0.12016357 -0.18065053 -599.43615 0 15200 -599.43615 -599.43615 -0.0008578997 0.0013866304 -0.0045625527 0.0006022232 -599.43615 0 15300 -599.43615 -599.43615 -8.2178214e-06 4.302735e-05 -3.6865631e-05 -3.0815183e-05 -599.43615 0 15400 -599.43615 -599.43615 4.15913e-09 1.0130495e-08 -5.8639632e-09 8.2108587e-09 -599.43615 0 15416 -599.43615 -599.43615 -2.4024921e-10 4.0838789e-08 -1.0689278e-08 -3.0870258e-08 -599.43615 0 Loop time of 1.13704 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.435894508 -599.436145653 -599.436145653 Force two-norm initial, final = 0.555238 9.65479e-11 Force max component initial, final = 0.430716 6.91233e-11 Final line search alpha, max atom move = 1 6.91233e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92729 | 0.92729 | 0.92729 | 0.0 | 81.55 Neigh | 0.062525 | 0.062525 | 0.062525 | 0.0 | 5.50 Comm | 0.040617 | 0.040617 | 0.040617 | 0.0 | 3.57 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.07 Other | | 0.1056 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15416 -599.40282 -599.40282 98.380937 -115.56379 151.57761 259.12899 -599.40282 0 15500 -599.40307 -599.40307 0.029291095 -0.10470064 3.1621966 -2.9696227 -599.40307 0 15600 -599.40308 -599.40308 -0.27669371 -0.24080091 -0.73651868 0.14723847 -599.40308 0 15700 -599.40308 -599.40308 -0.01609079 -0.25489188 0.04045135 0.16616816 -599.40308 0 15800 -599.40308 -599.40308 0.1225289 0.064079099 0.16668838 0.13681924 -599.40308 0 15900 -599.40308 -599.40308 0.077300243 0.15226301 0.020826924 0.058810798 -599.40308 0 16000 -599.40308 -599.40308 0.027081062 -0.00088553644 0.02265487 0.059473853 -599.40308 0 16100 -599.40308 -599.40308 0.022207615 0.056659938 0.033148026 -0.02318512 -599.40308 0 16157 -599.40308 -599.40308 0.0068419736 0.015120607 0.0053622203 4.3093749e-05 -599.40308 0 Loop time of 1.02923 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.40281877 -599.403077826 -599.403077826 Force two-norm initial, final = 0.556913 3.04025e-05 Force max component initial, final = 0.438584 2.55938e-05 Final line search alpha, max atom move = 1 2.55938e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8206 | 0.8206 | 0.8206 | 0.0 | 79.73 Neigh | 0.078339 | 0.078339 | 0.078339 | 0.0 | 7.61 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 3.69 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.09154 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16157 -599.36939 -599.36939 111.07591 -100.21444 164.13559 269.30658 -599.36939 0 16200 -599.36965 -599.36965 6.4320312 6.2138835 17.698529 -4.6163188 -599.36965 0 16300 -599.36967 -599.36967 -3.617078 -10.756651 -1.7036434 1.6090599 -599.36967 0 16400 -599.36967 -599.36967 -0.096358915 0.76458032 -0.80210422 -0.25155284 -599.36967 0 16500 -599.36967 -599.36967 -0.041769694 -0.066930815 -0.017533865 -0.040844401 -599.36967 0 16600 -599.36967 -599.36967 -0.00028558154 -0.00010542331 0.00037633479 -0.0011276561 -599.36967 0 16683 -599.36967 -599.36967 2.2201309e-06 1.0500521e-05 -9.53879e-06 5.6986612e-06 -599.36967 0 Loop time of 0.731812 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.369394978 -599.369666594 -599.369666594 Force two-norm initial, final = 0.572674 2.61127e-08 Force max component initial, final = 0.455826 1.77743e-08 Final line search alpha, max atom move = 1 1.77743e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58185 | 0.58185 | 0.58185 | 0.0 | 79.51 Neigh | 0.057526 | 0.057526 | 0.057526 | 0.0 | 7.86 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 3.69 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.07 Other | | 0.06488 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16683 -599.3358 -599.3358 100.32951 -107.7814 144.43569 264.33423 -599.3358 0 16700 -599.33604 -599.33604 -8.2564408 -44.551852 63.126352 -43.343822 -599.33604 0 16800 -599.33608 -599.33608 0.1091118 0.30848548 0.021701715 -0.0028517977 -599.33608 0 16900 -599.33608 -599.33608 -0.048375667 -0.045191334 0.15653055 -0.25646622 -599.33608 0 17000 -599.33608 -599.33608 -0.0072794217 -0.22785458 0.048892008 0.15712431 -599.33608 0 17100 -599.33608 -599.33608 -0.024885889 0.029651301 0.0082280628 -0.11253703 -599.33608 0 17200 -599.33608 -599.33608 0.0016567076 0.0015781821 0.002730476 0.00066146472 -599.33608 0 17300 -599.33608 -599.33608 -1.6490538e-07 -1.1902224e-06 -4.4380324e-06 5.1335387e-06 -599.33608 0 17367 -599.33608 -599.33608 -1.7651747e-06 -1.6667309e-06 -2.5043287e-07 -3.3783603e-06 -599.33608 0 Loop time of 0.917802 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.335800451 -599.336077927 -599.336077927 Force two-norm initial, final = 0.554491 6.47225e-09 Force max component initial, final = 0.447428 5.71837e-09 Final line search alpha, max atom move = 1 5.71837e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74353 | 0.74353 | 0.74353 | 0.0 | 81.01 Neigh | 0.058925 | 0.058925 | 0.058925 | 0.0 | 6.42 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 3.62 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.07 Other | | 0.08138 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17367 -599.30223 -599.30223 100.51951 -103.86684 140.52699 264.89838 -599.30223 0 17400 -599.30248 -599.30248 -5.3511885 -6.5093353 -4.1814642 -5.362766 -599.30248 0 17500 -599.3025 -599.3025 2.5021645 2.0030507 -1.9283055 7.4317484 -599.3025 0 17600 -599.3025 -599.3025 0.36864811 0.49085692 -0.25020675 0.86529416 -599.3025 0 17700 -599.3025 -599.3025 0.099856894 -0.069879887 -0.19698216 0.56643273 -599.3025 0 17800 -599.3025 -599.3025 -0.0056371009 -0.0096732779 0.0048499944 -0.012088019 -599.3025 0 17900 -599.3025 -599.3025 -2.8421438e-05 2.1640585e-05 -4.3146386e-05 -6.3758512e-05 -599.3025 0 18000 -599.3025 -599.3025 -2.6906406e-07 -7.3554808e-08 4.9795844e-07 -1.2315958e-06 -599.3025 0 18100 -599.3025 -599.3025 3.6376821e-07 1.2462968e-06 -1.3995374e-06 1.2445453e-06 -599.3025 0 18159 -599.3025 -599.3025 -7.6234153e-09 -1.1326522e-07 -2.8663014e-08 1.1905799e-07 -599.3025 0 Loop time of 1.15198 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.302234486 -599.302502209 -599.302502209 Force two-norm initial, final = 0.550287 2.93146e-10 Force max component initial, final = 0.448401 2.01531e-10 Final line search alpha, max atom move = 1 2.01531e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93323 | 0.93323 | 0.93323 | 0.0 | 81.01 Neigh | 0.066831 | 0.066831 | 0.066831 | 0.0 | 5.80 Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 3.64 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.109 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18159 -599.26875 -599.26875 123.31044 -87.619197 137.92957 319.62096 -599.26875 0 18200 -599.26902 -599.26902 -0.33778382 24.722221 -22.94019 -2.7953818 -599.26902 0 18300 -599.26905 -599.26905 0.26162801 -2.0022903 1.2901184 1.4970559 -599.26905 0 18400 -599.26905 -599.26905 0.5714261 0.4109497 0.62375986 0.67956876 -599.26905 0 18500 -599.26905 -599.26905 -0.59425131 -0.69948487 -0.06543355 -1.0178355 -599.26905 0 18600 -599.26905 -599.26905 0.0026094978 -0.02219969 0.024423181 0.0056050025 -599.26905 0 18700 -599.26905 -599.26905 0.00033312551 0.00034048141 0.00046636624 0.00019252888 -599.26905 0 18800 -599.26905 -599.26905 6.5823737e-06 -3.2727975e-05 -1.2678964e-05 6.515406e-05 -599.26905 0 18868 -599.26905 -599.26905 5.2592527e-07 4.6553084e-06 1.9179043e-06 -4.9954369e-06 -599.26905 0 Loop time of 0.967949 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.26875497 -599.269051523 -599.269051523 Force two-norm initial, final = 0.619537 1.24711e-08 Force max component initial, final = 0.541051 8.45614e-09 Final line search alpha, max atom move = 1 8.45614e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76732 | 0.76732 | 0.76732 | 0.0 | 79.27 Neigh | 0.079752 | 0.079752 | 0.079752 | 0.0 | 8.24 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 3.69 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.08434 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18868 -599.23561 -599.23561 99.733053 -96.113865 132.52292 262.79011 -599.23561 0 18900 -599.23585 -599.23585 -37.021292 -49.976413 -31.791794 -29.29567 -599.23585 0 19000 -599.23587 -599.23587 1.660071 -0.70337705 0.56151938 5.1220707 -599.23587 0 19100 -599.23587 -599.23587 0.19102226 0.21088545 1.1439964 -0.7818151 -599.23587 0 19200 -599.23587 -599.23587 -0.37527207 -1.0907065 -0.1554121 0.12030237 -599.23587 0 19300 -599.23587 -599.23587 -0.0058387176 -0.013642401 -0.0037533504 -0.00012040189 -599.23587 0 19400 -599.23587 -599.23587 0.0016378776 0.0010796432 0.0017470826 0.0020869071 -599.23587 0 19500 -599.23587 -599.23587 6.5647679e-07 -7.5040779e-07 1.7952832e-06 9.2455495e-07 -599.23587 0 19600 -599.23587 -599.23587 2.6261935e-08 2.7868997e-08 1.7451226e-08 3.3465583e-08 -599.23587 0 19610 -599.23587 -599.23587 -2.6870325e-08 -5.7036548e-08 -1.0220779e-07 7.8633362e-08 -599.23587 0 Loop time of 0.992344 on 1 procs for 742 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.235609601 -599.235871919 -599.235871919 Force two-norm initial, final = 0.537313 2.40146e-10 Force max component initial, final = 0.444868 1.73028e-10 Final line search alpha, max atom move = 1 1.73028e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81124 | 0.81124 | 0.81124 | 0.0 | 81.75 Neigh | 0.054502 | 0.054502 | 0.054502 | 0.0 | 5.49 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 3.61 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.0899 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19610 -599.20277 -599.20277 98.858698 -92.345915 128.42094 260.50107 -599.20277 0 19700 -599.20302 -599.20302 -1.3014195 -1.9609898 0.2659805 -2.2092494 -599.20302 0 19800 -599.20302 -599.20302 0.010182422 -0.49114086 0.36010831 0.16157981 -599.20302 0 19900 -599.20302 -599.20302 0.019044648 0.065542864 0.082059398 -0.090468318 -599.20302 0 19990 -599.20302 -599.20302 -0.00057368525 -0.00988135 0.010802427 -0.002642133 -599.20302 0 Loop time of 0.528402 on 1 procs for 380 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.202766623 -599.203023632 -599.203023632 Force two-norm initial, final = 0.52907 2.7262e-05 Force max component initial, final = 0.441009 1.82881e-05 Final line search alpha, max atom move = 1 1.82881e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41416 | 0.41416 | 0.41416 | 0.0 | 78.38 Neigh | 0.047402 | 0.047402 | 0.047402 | 0.0 | 8.97 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.69 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.06 Other | | 0.04696 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19990 -599.17037 -599.17037 97.642348 -88.624722 124.23763 257.31414 -599.17037 0 20000 -599.17057 -599.17057 19.494885 84.436502 32.307387 -58.259234 -599.17057 0 20100 -599.17062 -599.17062 4.8247158 4.7286065 -0.38725718 10.132798 -599.17062 0 20200 -599.17062 -599.17062 -0.030893203 -0.041849904 -0.37488218 0.32405248 -599.17062 0 20300 -599.17062 -599.17062 0.017678821 0.038754611 0.0644308 -0.050148947 -599.17062 0 20400 -599.17062 -599.17062 0.005698047 0.0033391398 -0.0035243844 0.017279386 -599.17062 0 20463 -599.17062 -599.17062 -0.0018608129 -0.0032588022 0.00081038653 -0.0031340229 -599.17062 0 Loop time of 0.735209 on 1 procs for 473 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.170368078 -599.17061815 -599.17061815 Force two-norm initial, final = 0.519501 8.4162e-06 Force max component initial, final = 0.43563 5.51743e-06 Final line search alpha, max atom move = 1 5.51743e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57483 | 0.57483 | 0.57483 | 0.0 | 78.19 Neigh | 0.065842 | 0.065842 | 0.065842 | 0.0 | 8.96 Comm | 0.02648 | 0.02648 | 0.02648 | 0.0 | 3.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.07 Other | | 0.06746 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20463 -599.13852 -599.13852 96.109936 -84.926183 119.9546 253.30139 -599.13852 0 20500 -599.13874 -599.13874 16.30526 10.965817 27.075496 10.874466 -599.13874 0 20600 -599.13876 -599.13876 -0.088008226 1.0504529 0.58599334 -1.9004709 -599.13876 0 20700 -599.13876 -599.13876 0.18147078 0.084917282 0.11739982 0.34209525 -599.13876 0 20800 -599.13876 -599.13876 0.013100164 0.059984017 -0.026435789 0.0057522644 -599.13876 0 20900 -599.13876 -599.13876 -0.020716882 -0.011308416 0.091774902 -0.14261713 -599.13876 0 21000 -599.13876 -599.13876 -0.00254132 -0.0037575374 -0.00098776228 -0.0028786602 -599.13876 0 21100 -599.13876 -599.13876 -5.8599072e-05 2.3941981e-05 -0.0005152829 0.0003155437 -599.13876 0 21200 -599.13876 -599.13876 -6.2709877e-07 -7.0031947e-07 7.5175102e-06 -8.698487e-06 -599.13876 0 21274 -599.13876 -599.13876 -2.2852194e-07 -2.4754086e-07 1.0139986e-07 -5.3942482e-07 -599.13876 0 Loop time of 1.09156 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.13851614 -599.138757878 -599.138757878 Force two-norm initial, final = 0.508672 1.03477e-09 Force max component initial, final = 0.428851 9.13265e-10 Final line search alpha, max atom move = 1 9.13265e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90187 | 0.90187 | 0.90187 | 0.0 | 82.62 Neigh | 0.048921 | 0.048921 | 0.048921 | 0.0 | 4.48 Comm | 0.038958 | 0.038958 | 0.038958 | 0.0 | 3.57 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.07 Other | | 0.1009 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21274 -599.1073 -599.1073 94.289937 -81.271554 115.61357 248.5278 -599.1073 0 21300 -599.10751 -599.10751 -15.861965 -45.894044 5.4558173 -7.1476681 -599.10751 0 21400 -599.10754 -599.10754 1.7226456 1.8803359 1.3352401 1.9523608 -599.10754 0 21500 -599.10754 -599.10754 -0.90687855 -2.2103712 -1.155164 0.64489954 -599.10754 0 21600 -599.10754 -599.10754 0.026838911 -0.036761974 0.074054269 0.043224437 -599.10754 0 21700 -599.10754 -599.10754 -0.061235744 -0.10603288 -0.074159995 -0.0035143597 -599.10754 0 21766 -599.10754 -599.10754 0.00035850534 0.00024951194 -1.5886073e-05 0.00084189016 -599.10754 0 Loop time of 0.698912 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.107304467 -599.10753664 -599.10753664 Force two-norm initial, final = 0.496705 2.41834e-06 Force max component initial, final = 0.420784 1.4254e-06 Final line search alpha, max atom move = 1 1.4254e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55236 | 0.55236 | 0.55236 | 0.0 | 79.03 Neigh | 0.057477 | 0.057477 | 0.057477 | 0.0 | 8.22 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 3.71 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.06256 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21766 -599.07685 -599.07685 103.62395 -73.328024 134.19308 250.0068 -599.07685 0 21800 -599.07706 -599.07706 40.580454 14.438037 59.46944 47.833885 -599.07706 0 21900 -599.07708 -599.07708 -1.1036871 -3.5055314 -0.29993242 0.49440265 -599.07708 0 22000 -599.07708 -599.07708 0.061945556 0.42852863 -0.93595644 0.69326447 -599.07708 0 22100 -599.07708 -599.07708 0.046654402 0.07900606 -0.0089991242 0.069956271 -599.07708 0 22200 -599.07708 -599.07708 -0.0066534701 -0.017100708 -0.0036251192 0.00076541738 -599.07708 0 22300 -599.07708 -599.07708 -0.0075789403 -0.004201217 -0.010282953 -0.0082526514 -599.07708 0 22400 -599.07708 -599.07708 -0.024358162 0.022004373 -0.045593561 -0.049485299 -599.07708 0 22500 -599.07708 -599.07708 0.014450361 0.016099041 0.0089844672 0.018267574 -599.07708 0 22600 -599.07708 -599.07708 4.3624573e-06 -0.00022814682 -0.00031276405 0.00055399824 -599.07708 0 22700 -599.07708 -599.07708 -8.0922724e-08 3.2817135e-07 -6.6486227e-07 9.3922748e-08 -599.07708 0 22730 -599.07708 -599.07708 -1.0783111e-07 -1.065897e-07 -1.0965742e-07 -1.0724621e-07 -599.07708 0 Loop time of 1.30607 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.076847291 -599.077075799 -599.077075799 Force two-norm initial, final = 0.50817 4.60217e-10 Force max component initial, final = 0.423303 1.85673e-10 Final line search alpha, max atom move = 1 1.85673e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0719 | 1.0719 | 1.0719 | 0.0 | 82.07 Neigh | 0.065478 | 0.065478 | 0.065478 | 0.0 | 5.01 Comm | 0.047061 | 0.047061 | 0.047061 | 0.0 | 3.60 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.1205 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22730 -599.04721 -599.04721 89.808919 -74.059146 106.64699 236.83891 -599.04721 0 22800 -599.04742 -599.04742 -9.6868134 -4.7112477 -9.5312876 -14.817905 -599.04742 0 22900 -599.04742 -599.04742 -0.38094193 0.44417289 -0.14545272 -1.441546 -599.04742 0 23000 -599.04742 -599.04742 -0.054149991 -0.30076938 0.46425021 -0.3259308 -599.04742 0 23100 -599.04742 -599.04742 -0.0053860257 -0.14272057 0.13573227 -0.0091697681 -599.04742 0 23200 -599.04742 -599.04742 0.0041754291 0.0034845926 0.0058584525 0.0031832423 -599.04742 0 23300 -599.04742 -599.04742 1.0397748e-05 1.2365147e-05 5.0215813e-05 -3.1387717e-05 -599.04742 0 23400 -599.04742 -599.04742 -3.0225735e-06 3.0841184e-06 -6.6162967e-06 -5.5355422e-06 -599.04742 0 23500 -599.04742 -599.04742 8.5369595e-09 4.7679252e-07 -6.7014902e-08 -3.8416674e-07 -599.04742 0 23538 -599.04742 -599.04742 -6.4664208e-08 -1.6300573e-08 -9.2655955e-08 -8.5036096e-08 -599.04742 0 Loop time of 1.05909 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.047211313 -599.047421366 -599.047421366 Force two-norm initial, final = 0.469441 2.30092e-10 Force max component initial, final = 0.401023 1.56892e-10 Final line search alpha, max atom move = 1 1.56892e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88231 | 0.88231 | 0.88231 | 0.0 | 83.31 Neigh | 0.040282 | 0.040282 | 0.040282 | 0.0 | 3.80 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 3.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.07 Other | | 0.09782 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23538 -599.01844 -599.01844 87.250391 -70.533732 102.16633 230.11857 -599.01844 0 23600 -599.01863 -599.01863 8.7479229 2.0682362 12.073472 12.102061 -599.01863 0 23700 -599.01864 -599.01864 0.56583971 0.93296777 -0.82909633 1.5936477 -599.01864 0 23800 -599.01864 -599.01864 -0.161064 0.12917738 -0.30600412 -0.30636526 -599.01864 0 23900 -599.01864 -599.01864 0.53411046 0.37899564 0.50200287 0.72133288 -599.01864 0 24000 -599.01864 -599.01864 -0.10577645 -0.096828145 -0.12392095 -0.096580252 -599.01864 0 24100 -599.01864 -599.01864 -0.0021406351 -0.015848042 -0.018749529 0.028175666 -599.01864 0 24200 -599.01864 -599.01864 0.0015330704 -0.006509766 -0.0029774239 0.014086401 -599.01864 0 24300 -599.01864 -599.01864 0.00021058063 -0.0031724855 0.0033955431 0.00040868427 -599.01864 0 24391 -599.01864 -599.01864 1.5408373e-07 6.567698e-08 1.9934589e-08 3.7663961e-07 -599.01864 0 Loop time of 1.12721 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.018442905 -599.018640851 -599.018640851 Force two-norm initial, final = 0.454531 2.07616e-09 Force max component initial, final = 0.389657 6.37755e-10 Final line search alpha, max atom move = 1 6.37755e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93542 | 0.93542 | 0.93542 | 0.0 | 82.99 Neigh | 0.046892 | 0.046892 | 0.046892 | 0.0 | 4.16 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 3.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.07 Other | | 0.1038 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24391 -598.99063 -598.99063 101.64814 -62.963402 121.64172 246.26611 -598.99063 0 24400 -598.99076 -598.99076 -1.6309361 28.147345 -63.448918 30.408765 -598.99076 0 24500 -598.99083 -598.99083 0.94572621 -3.5147416 2.8772911 3.4746292 -598.99083 0 24600 -598.99083 -598.99083 -0.39771417 -0.57498421 0.13764385 -0.75580214 -598.99083 0 24700 -598.99083 -598.99083 0.048458356 1.2167474 -0.11893825 -0.95243405 -598.99083 0 24800 -598.99083 -598.99083 -0.024841779 0.22452543 -0.10021184 -0.19883893 -598.99083 0 24900 -598.99083 -598.99083 -0.0010029129 0.0033932784 -0.0089610908 0.0025590738 -598.99083 0 25000 -598.99083 -598.99083 -0.0092069861 -0.0076916741 -0.017137276 -0.0027920086 -598.99083 0 25100 -598.99083 -598.99083 2.2638209e-06 9.1083069e-05 -0.0010581906 0.00097389903 -598.99083 0 25200 -598.99083 -598.99083 -2.1259377e-09 4.263255e-07 -3.0959408e-07 -1.2310924e-07 -598.99083 0 25300 -598.99083 -598.99083 1.3102427e-08 -1.3704743e-07 1.5391956e-07 2.2435156e-08 -598.99083 0 25325 -598.99083 -598.99083 4.0174519e-08 9.8864081e-08 -5.1434586e-09 2.6802935e-08 -598.99083 0 Loop time of 1.2758 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.990631928 -598.990831592 -598.990831592 Force two-norm initial, final = 0.48768 1.76466e-10 Force max component initial, final = 0.417013 1.67419e-10 Final line search alpha, max atom move = 1 1.67419e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 83.14 Neigh | 0.046596 | 0.046596 | 0.046596 | 0.0 | 3.65 Comm | 0.045719 | 0.045719 | 0.045719 | 0.0 | 3.58 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.07 Other | | 0.1217 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25325 -598.96387 -598.96387 81.452278 -63.543768 92.986818 214.91378 -598.96387 0 25400 -598.96404 -598.96404 0.54842926 0.75854021 0.26511633 0.62163124 -598.96404 0 25500 -598.96404 -598.96404 0.10362066 1.4350829 -1.5915681 0.46734713 -598.96404 0 25600 -598.96404 -598.96404 0.011246656 0.00013234266 0.014053204 0.01955442 -598.96404 0 25700 -598.96404 -598.96404 0.0017419057 0.0038315453 0.0036701172 -0.0022759453 -598.96404 0 25800 -598.96404 -598.96404 2.8067709e-05 1.423597e-05 1.8150949e-05 5.1816209e-05 -598.96404 0 25900 -598.96404 -598.96404 8.9656441e-09 8.6200631e-09 -9.925457e-10 1.9269415e-08 -598.96404 0 25965 -598.96404 -598.96404 -1.3570803e-08 5.1065235e-08 -7.8816091e-08 -1.2961553e-08 -598.96404 0 Loop time of 0.845848 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.963866315 -598.964038578 -598.964038578 Force two-norm initial, final = 0.421922 1.65836e-10 Force max component initial, final = 0.363936 1.33471e-10 Final line search alpha, max atom move = 1 1.33471e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70121 | 0.70121 | 0.70121 | 0.0 | 82.90 Neigh | 0.03577 | 0.03577 | 0.03577 | 0.0 | 4.23 Comm | 0.030275 | 0.030275 | 0.030275 | 0.0 | 3.58 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.07792 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25965 -598.93814 -598.93814 78.332305 -60.141758 88.435366 206.70331 -598.93814 0 26000 -598.93829 -598.93829 3.7521431 1.4014745 -2.8108568 12.665812 -598.93829 0 26100 -598.93829 -598.93829 -0.011409945 4.0577243 0.38811568 -4.4800698 -598.93829 0 26200 -598.9383 -598.9383 -0.06270321 -0.087641663 -0.11987715 0.019409185 -598.9383 0 26300 -598.9383 -598.9383 -0.0018254666 -7.2034491e-05 0.0099575394 -0.015361905 -598.9383 0 26399 -598.9383 -598.9383 -4.6891269e-08 -4.2874958e-08 -3.8849502e-08 -5.8949346e-08 -598.9383 0 Loop time of 0.603012 on 1 procs for 434 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.938135965 -598.938295104 -598.938295104 Force two-norm initial, final = 0.40475 2.33275e-10 Force max component initial, final = 0.350043 9.98276e-11 Final line search alpha, max atom move = 1 9.98276e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48105 | 0.48105 | 0.48105 | 0.0 | 79.77 Neigh | 0.045436 | 0.045436 | 0.045436 | 0.0 | 7.53 Comm | 0.022295 | 0.022295 | 0.022295 | 0.0 | 3.70 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.05377 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26399 -598.9135 -598.9135 75.057537 -56.778158 83.870624 198.08014 -598.9135 0 26400 -598.91351 -598.91351 -49.683669 -75.418765 -36.128154 -37.504088 -598.91351 0 26500 -598.91365 -598.91365 1.414204 1.8948682 0.8631745 1.4845692 -598.91365 0 26600 -598.91365 -598.91365 -0.086135281 -0.025421314 0.025642997 -0.25862753 -598.91365 0 26700 -598.91365 -598.91365 0.013856068 0.013828028 0.0091698778 0.018570299 -598.91365 0 26800 -598.91365 -598.91365 -0.00065991446 0.0010427103 0.00029367653 -0.0033161303 -598.91365 0 26900 -598.91365 -598.91365 9.063485e-07 -2.3890843e-06 4.9065062e-06 2.0162358e-07 -598.91365 0 26932 -598.91365 -598.91365 1.4340995e-06 1.3380796e-06 1.221397e-06 1.7428219e-06 -598.91365 0 Loop time of 0.753603 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.913502999 -598.913648962 -598.913648962 Force two-norm initial, final = 0.386951 5.42118e-09 Force max component initial, final = 0.33545 2.95146e-09 Final line search alpha, max atom move = 1 2.95146e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61828 | 0.61828 | 0.61828 | 0.0 | 82.04 Neigh | 0.035418 | 0.035418 | 0.035418 | 0.0 | 4.70 Comm | 0.027403 | 0.027403 | 0.027403 | 0.0 | 3.64 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.07 Other | | 0.07186 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26932 -598.89001 -598.89001 71.642454 -53.451599 79.296938 189.08202 -598.89001 0 27000 -598.89014 -598.89014 0.77696785 1.7563577 1.0360715 -0.46152565 -598.89014 0 27100 -598.89014 -598.89014 -0.17123718 0.50980388 -0.30749015 -0.71602527 -598.89014 0 27200 -598.89014 -598.89014 -0.0019624507 0.011567174 0.0028493848 -0.020303911 -598.89014 0 27300 -598.89014 -598.89014 0.0037847657 -0.0017781918 0.0078284269 0.0053040621 -598.89014 0 27395 -598.89014 -598.89014 2.2535768e-07 6.4069172e-07 2.8725423e-07 -2.518729e-07 -598.89014 0 Loop time of 0.657451 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.890010336 -598.890143197 -598.890143197 Force two-norm initial, final = 0.368583 1.45046e-09 Force max component initial, final = 0.32022 1.08509e-09 Final line search alpha, max atom move = 1 1.08509e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52321 | 0.52321 | 0.52321 | 0.0 | 79.58 Neigh | 0.049601 | 0.049601 | 0.049601 | 0.0 | 7.54 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 3.70 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.07 Other | | 0.05979 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27395 -598.8677 -598.8677 68.10047 -50.160577 74.718003 179.74398 -598.8677 0 27400 -598.86776 -598.86776 -216.29049 -326.63144 -126.46531 -195.77474 -598.86776 0 27500 -598.86782 -598.86782 6.7727747 8.602174 -0.90950032 12.62565 -598.86782 0 27600 -598.86782 -598.86782 0.064124345 0.36364029 -0.43715548 0.26588822 -598.86782 0 27700 -598.86782 -598.86782 -0.44187722 -0.44182235 -0.35004608 -0.53376323 -598.86782 0 27800 -598.86782 -598.86782 0.1345991 0.28086359 -0.029167398 0.15210109 -598.86782 0 27900 -598.86782 -598.86782 0.0010282478 -0.00086072391 0.0022346371 0.0017108302 -598.86782 0 28000 -598.86782 -598.86782 1.140986e-06 2.7601925e-06 7.7875637e-07 -1.1599096e-07 -598.86782 0 28100 -598.86782 -598.86782 6.2068277e-08 9.5099073e-08 3.3531209e-08 5.7574548e-08 -598.86782 0 28136 -598.86782 -598.86782 -1.5430315e-08 5.5593638e-10 9.448184e-10 -4.77917e-08 -598.86782 0 Loop time of 1.00681 on 1 procs for 741 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.867696545 -598.867816495 -598.867816495 Force two-norm initial, final = 0.3497 1.36565e-10 Force max component initial, final = 0.304414 8.09396e-11 Final line search alpha, max atom move = 1 8.09396e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81675 | 0.81675 | 0.81675 | 0.0 | 81.12 Neigh | 0.061592 | 0.061592 | 0.061592 | 0.0 | 6.12 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 3.63 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.09109 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28136 -598.8466 -598.8466 64.444009 -46.903467 70.136939 170.09855 -598.8466 0 28200 -598.8467 -598.8467 3.4195363 3.6784146 -0.87067539 7.4508696 -598.8467 0 28300 -598.8467 -598.8467 1.1300338 1.0446437 0.79001394 1.5554437 -598.8467 0 28400 -598.8467 -598.8467 -0.3886255 -0.29001497 -0.080257999 -0.79560354 -598.8467 0 28500 -598.8467 -598.8467 -0.01792406 -0.016029038 -0.019863464 -0.017879678 -598.8467 0 28600 -598.8467 -598.8467 -0.0072780456 -0.0081998301 -0.0060901688 -0.0075441378 -598.8467 0 28700 -598.8467 -598.8467 -0.00036643806 -0.00053349059 -0.00016788365 -0.00039793995 -598.8467 0 28800 -598.8467 -598.8467 -5.0870039e-06 -7.6082861e-06 1.2833235e-06 -8.9360491e-06 -598.8467 0 28900 -598.8467 -598.8467 -5.0183387e-09 2.8903445e-08 -7.6301e-08 3.234254e-08 -598.8467 0 28955 -598.8467 -598.8467 6.0776612e-09 -2.1377458e-09 1.4513883e-08 5.8568467e-09 -598.8467 0 Loop time of 1.16521 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.846596211 -598.846703546 -598.846703546 Force two-norm initial, final = 0.330351 4.37396e-11 Force max component initial, final = 0.288086 2.45818e-11 Final line search alpha, max atom move = 1 2.45818e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95901 | 0.95901 | 0.95901 | 0.0 | 82.30 Neigh | 0.050026 | 0.050026 | 0.050026 | 0.0 | 4.29 Comm | 0.042334 | 0.042334 | 0.042334 | 0.0 | 3.63 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.07 Other | | 0.1129 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28955 -598.82674 -598.82674 60.684562 -43.678556 65.556331 160.17591 -598.82674 0 29000 -598.82683 -598.82683 -1.519111 -7.0138217 -0.70058042 3.1570691 -598.82683 0 29100 -598.82684 -598.82684 -0.7864413 -0.77982769 -3.3472577 1.7677615 -598.82684 0 29200 -598.82684 -598.82684 -0.19993569 -0.055284767 -0.51990874 -0.024613552 -598.82684 0 29300 -598.82684 -598.82684 -0.063448229 -0.18196138 0.075963397 -0.084346705 -598.82684 0 29400 -598.82684 -598.82684 -0.011144125 -0.0072055047 -0.00029059968 -0.02593627 -598.82684 0 29500 -598.82684 -598.82684 -1.5633223e-05 -6.6768559e-05 -2.1580855e-05 4.1449744e-05 -598.82684 0 29600 -598.82684 -598.82684 -7.3920139e-07 -7.4084548e-06 2.205809e-06 2.9850416e-06 -598.82684 0 29607 -598.82684 -598.82684 1.1742588e-07 3.4396895e-07 1.7074866e-08 -8.7661595e-09 -598.82684 0 Loop time of 0.88287 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.826740264 -598.826835377 -598.826835377 Force two-norm initial, final = 0.310582 2.01951e-09 Force max component initial, final = 0.271287 5.82592e-10 Final line search alpha, max atom move = 1 5.82592e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72365 | 0.72365 | 0.72365 | 0.0 | 81.97 Neigh | 0.045192 | 0.045192 | 0.045192 | 0.0 | 5.12 Comm | 0.031917 | 0.031917 | 0.031917 | 0.0 | 3.62 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.07 Other | | 0.08138 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29607 -598.80816 -598.80816 56.832761 -40.484062 60.978286 150.00406 -598.80816 0 29700 -598.80824 -598.80824 -0.080325706 -0.62601809 1.2806078 -0.89556686 -598.80824 0 29800 -598.80824 -598.80824 -0.12556506 0.1304489 0.024489397 -0.53163349 -598.80824 0 29900 -598.80824 -598.80824 -0.023857014 0.17174245 -0.24726063 0.0039471332 -598.80824 0 30000 -598.80824 -598.80824 -0.0025340223 0.041024929 -0.08663457 0.038007574 -598.80824 0 30100 -598.80824 -598.80824 5.9331083e-06 -1.4314232e-05 4.7728218e-05 -1.5614661e-05 -598.80824 0 30200 -598.80824 -598.80824 2.6195765e-07 -1.6122236e-06 3.2801635e-06 -8.8206689e-07 -598.80824 0 30300 -598.80824 -598.80824 9.1066317e-07 1.1989268e-06 1.547254e-06 -1.4191277e-08 -598.80824 0 30384 -598.80824 -598.80824 5.6854205e-09 -1.4067864e-08 2.640158e-08 4.7225452e-09 -598.80824 0 Loop time of 1.01989 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.808156291 -598.808239662 -598.808239662 Force two-norm initial, final = 0.290438 6.34513e-11 Force max component initial, final = 0.254065 4.47177e-11 Final line search alpha, max atom move = 1 4.47177e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.851 | 0.851 | 0.851 | 0.0 | 83.44 Neigh | 0.037112 | 0.037112 | 0.037112 | 0.0 | 3.64 Comm | 0.03653 | 0.03653 | 0.03653 | 0.0 | 3.58 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.07 Other | | 0.09445 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30384 -598.79088 -598.79088 47.16255 -53.291489 56.08345 138.69569 -598.79088 0 30400 -598.79094 -598.79094 -42.632535 -68.246847 -58.747612 -0.9031475 -598.79094 0 30500 -598.79095 -598.79095 -1.067803 -1.4821856 -0.37683924 -1.3443843 -598.79095 0 30600 -598.79095 -598.79095 -0.097209268 -0.066363895 -0.12734239 -0.097921522 -598.79095 0 30700 -598.79095 -598.79095 0.051128814 -0.007746197 0.0026727146 0.15845992 -598.79095 0 30800 -598.79095 -598.79095 -0.012257528 -0.0070490121 -0.0097902005 -0.019933371 -598.79095 0 30883 -598.79095 -598.79095 0.024861023 0.02086377 0.01821847 0.035500829 -598.79095 0 Loop time of 0.692002 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.7908769 -598.790948378 -598.790948378 Force two-norm initial, final = 0.275947 7.67711e-05 Force max component initial, final = 0.234917 6.01295e-05 Final line search alpha, max atom move = 1 6.01295e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55508 | 0.55508 | 0.55508 | 0.0 | 80.21 Neigh | 0.04862 | 0.04862 | 0.04862 | 0.0 | 7.03 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 3.68 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.06232 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30883 -598.77495 -598.77495 48.865075 -34.303102 51.853704 129.04462 -598.77495 0 30900 -598.775 -598.775 15.195812 2.681782 17.023752 25.881902 -598.775 0 31000 -598.77501 -598.77501 -0.62036241 -1.1416117 -0.35541375 -0.36406172 -598.77501 0 31100 -598.77501 -598.77501 -0.22068583 -0.46627277 -0.24169882 0.045914094 -598.77501 0 31200 -598.77501 -598.77501 -0.028528605 -0.034374408 -0.058322758 0.0071113518 -598.77501 0 31300 -598.77501 -598.77501 0.0060127364 0.02332105 -0.033551057 0.028268216 -598.77501 0 31336 -598.77501 -598.77501 -0.00020570354 -0.0050778341 0.0054096587 -0.00094893521 -598.77501 0 Loop time of 0.618178 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.774950664 -598.775014555 -598.775014555 Force two-norm initial, final = 0.249281 1.27096e-05 Force max component initial, final = 0.218574 9.16301e-06 Final line search alpha, max atom move = 1 9.16301e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49894 | 0.49894 | 0.49894 | 0.0 | 80.71 Neigh | 0.039953 | 0.039953 | 0.039953 | 0.0 | 6.46 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.68 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.07 Other | | 0.05604 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31336 -598.76045 -598.76045 44.66689 -31.379488 47.240374 118.13979 -598.76045 0 31400 -598.7605 -598.7605 -0.68171472 -0.98865281 -2.4996859 1.4431945 -598.7605 0 31500 -598.7605 -598.7605 0.58600056 1.1369846 2.2355333 -1.6145163 -598.7605 0 31600 -598.7605 -598.7605 0.34318426 -0.051998073 0.27586361 0.80568725 -598.7605 0 31695 -598.7605 -598.7605 -0.01142919 -0.0065572042 -0.011485445 -0.016244919 -598.7605 0 Loop time of 0.496968 on 1 procs for 359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.760445794 -598.760497505 -598.760497505 Force two-norm initial, final = 0.228079 0.000115055 Force max component initial, final = 0.200108 2.7516e-05 Final line search alpha, max atom move = 1 2.7516e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38569 | 0.38569 | 0.38569 | 0.0 | 77.61 Neigh | 0.049232 | 0.049232 | 0.049232 | 0.0 | 9.91 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 3.78 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.07 Other | | 0.04288 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31695 -598.74729 -598.74729 40.527055 -28.29031 42.670283 107.20119 -598.74729 0 31700 -598.74732 -598.74732 -130.61389 -193.30932 -81.314706 -117.21764 -598.74732 0 31800 -598.74733 -598.74733 -0.19098851 1.8859683 -2.2289129 -0.23002101 -598.74733 0 31900 -598.74733 -598.74733 -0.0019817654 -0.62354481 0.14802034 0.46957917 -598.74733 0 32000 -598.74733 -598.74733 -0.074281841 -0.01223904 -0.15093697 -0.059669509 -598.74733 0 32100 -598.74733 -598.74733 0.0016979093 0.0017168646 0.0015364693 0.0018403939 -598.74733 0 32169 -598.74733 -598.74733 1.3587868e-06 8.8391102e-05 -0.00037909024 0.0002947755 -598.74733 0 Loop time of 0.641579 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.747292254 -598.747334934 -598.747334934 Force two-norm initial, final = 0.206771 8.29352e-07 Force max component initial, final = 0.181583 6.42133e-07 Final line search alpha, max atom move = 1 6.42133e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51714 | 0.51714 | 0.51714 | 0.0 | 80.60 Neigh | 0.042855 | 0.042855 | 0.042855 | 0.0 | 6.68 Comm | 0.023503 | 0.023503 | 0.023503 | 0.0 | 3.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.07 Other | | 0.05756 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32169 -598.73551 -598.73551 36.35959 -25.213586 38.135136 96.157221 -598.73551 0 32200 -598.73554 -598.73554 -1.9514463 -3.6216879 -3.5199828 1.2873317 -598.73554 0 32300 -598.73554 -598.73554 -0.11725206 -0.11291072 -0.12582601 -0.11301946 -598.73554 0 32400 -598.73554 -598.73554 -0.0079416327 -0.041885143 0.024947545 -0.0068872995 -598.73554 0 32500 -598.73554 -598.73554 -0.024688753 -0.0604661 0.024728618 -0.038328776 -598.73554 0 32592 -598.73554 -598.73554 -0.00016712119 -0.00020307254 -0.00014518585 -0.00015310518 -598.73554 0 Loop time of 0.562367 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.735507282 -598.735541556 -598.735541556 Force two-norm initial, final = 0.18533 1.09878e-06 Force max component initial, final = 0.162879 3.43987e-07 Final line search alpha, max atom move = 1 3.43987e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45702 | 0.45702 | 0.45702 | 0.0 | 81.27 Neigh | 0.034983 | 0.034983 | 0.034983 | 0.0 | 6.22 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.56 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.06 Other | | 0.04993 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32592 -598.7251 -598.7251 32.137695 -22.162934 33.596978 84.979039 -598.7251 0 32600 -598.72512 -598.72512 -4.2179996 -1.9233472 -6.4859142 -4.2447375 -598.72512 0 32700 -598.72513 -598.72513 -1.2911352 -0.17234275 -1.3292179 -2.371845 -598.72513 0 32800 -598.72513 -598.72513 0.23045779 0.45476963 -0.075258424 0.31186216 -598.72513 0 32900 -598.72513 -598.72513 0.0044984366 0.0056597755 0.067533758 -0.059698224 -598.72513 0 33000 -598.72513 -598.72513 0.01245338 0.0033306866 0.024029913 0.0099995418 -598.72513 0 33052 -598.72513 -598.72513 2.9152205e-05 7.9888025e-05 -5.9217642e-06 1.3490353e-05 -598.72513 0 Loop time of 0.637451 on 1 procs for 460 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.725103328 -598.725130113 -598.725130113 Force two-norm initial, final = 0.163681 1.48911e-07 Force max component initial, final = 0.143946 1.35325e-07 Final line search alpha, max atom move = 1 1.35325e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52472 | 0.52472 | 0.52472 | 0.0 | 82.32 Neigh | 0.029391 | 0.029391 | 0.029391 | 0.0 | 4.61 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 3.55 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.06018 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33052 -598.71609 -598.71609 27.879502 -19.128701 29.066255 73.700952 -598.71609 0 33100 -598.71611 -598.71611 3.8442188 -11.39831 9.5961011 13.334865 -598.71611 0 33200 -598.71611 -598.71611 0.015950957 -0.058119435 0.079232444 0.026739862 -598.71611 0 33300 -598.71611 -598.71611 0.0014700733 0.0021468194 -0.0020455003 0.0043089009 -598.71611 0 33400 -598.71611 -598.71611 0.00016861396 0.00027029815 8.4446642e-05 0.00015109709 -598.71611 0 33500 -598.71611 -598.71611 -6.065819e-08 -6.4872571e-08 -5.7162517e-08 -5.9939481e-08 -598.71611 0 33525 -598.71611 -598.71611 2.4195184e-08 2.2222034e-08 1.7332856e-08 3.3030661e-08 -598.71611 0 Loop time of 0.614719 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.716091331 -598.716111496 -598.716111496 Force two-norm initial, final = 0.141884 9.73391e-11 Force max component initial, final = 0.124844 5.59514e-11 Final line search alpha, max atom move = 1 5.59514e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5245 | 0.5245 | 0.5245 | 0.0 | 85.32 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 1.63 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 3.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.07 Other | | 0.05849 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33525 -598.70848 -598.70848 23.590438 -16.109859 24.542685 62.338487 -598.70848 0 33600 -598.70849 -598.70849 -1.0111672 -0.28328532 -1.9591633 -0.79105302 -598.70849 0 33700 -598.70849 -598.70849 -0.1800711 -0.37389552 -0.10257769 -0.0637401 -598.70849 0 33800 -598.70849 -598.70849 0.11393688 0.22104235 0.35287029 -0.232102 -598.70849 0 33900 -598.70849 -598.70849 0.13647232 0.18743287 -0.0071333922 0.22911747 -598.70849 0 33969 -598.70849 -598.70849 -0.0030790675 0.006264353 -0.085319587 0.069818032 -598.70849 0 Loop time of 0.56613 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.708480439 -598.708494886 -598.708494886 Force two-norm initial, final = 0.119964 0.00018761 Force max component initial, final = 0.105598 0.000144528 Final line search alpha, max atom move = 1 0.000144528 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47825 | 0.47825 | 0.47825 | 0.0 | 84.48 Neigh | 0.015475 | 0.015475 | 0.015475 | 0.0 | 2.73 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 3.45 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.05236 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33969 -598.70228 -598.70228 19.27335 -13.097716 19.940659 50.977106 -598.70228 0 34000 -598.70229 -598.70229 10.176836 6.9559807 2.5919245 20.982602 -598.70229 0 34100 -598.70229 -598.70229 0.074232184 -0.086752141 0.016683288 0.29276541 -598.70229 0 34200 -598.70229 -598.70229 0.0013966592 -0.030652819 0.0034267094 0.031416087 -598.70229 0 34300 -598.70229 -598.70229 -8.931402e-05 1.394999e-05 -0.0014505267 0.0011686347 -598.70229 0 34400 -598.70229 -598.70229 -4.2233504e-06 -4.346032e-06 -4.131648e-06 -4.1923712e-06 -598.70229 0 34478 -598.70229 -598.70229 -5.9740279e-09 -3.08002e-08 -4.4436402e-09 1.7321757e-08 -598.70229 0 Loop time of 0.673156 on 1 procs for 509 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.70227821 -598.702287858 -598.702287858 Force two-norm initial, final = 0.0979954 8.73888e-11 Force max component initial, final = 0.0863532 5.21748e-11 Final line search alpha, max atom move = 1 5.21748e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56915 | 0.56915 | 0.56915 | 0.0 | 84.55 Neigh | 0.016567 | 0.016567 | 0.016567 | 0.0 | 2.46 Comm | 0.023331 | 0.023331 | 0.023331 | 0.0 | 3.47 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.07 Other | | 0.06352 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34478 -598.69749 -598.69749 14.942921 -10.109211 15.515681 39.422295 -598.69749 0 34500 -598.6975 -598.6975 -1.4873314 -4.0124414 -1.7663398 1.3167868 -598.6975 0 34600 -598.6975 -598.6975 -0.687062 -0.38524626 -1.571491 -0.10444877 -598.6975 0 34700 -598.6975 -598.6975 0.4056982 0.41115245 0.021424383 0.78451778 -598.6975 0 34800 -598.6975 -598.6975 -0.23660198 -0.50315594 -0.2221864 0.015536381 -598.6975 0 34900 -598.6975 -598.6975 0.0045970583 0.0091126208 -0.012776619 0.017455173 -598.6975 0 34923 -598.6975 -598.6975 -0.0061210534 -0.0054499193 -0.0084216996 -0.0044915411 -598.6975 0 Loop time of 0.566796 on 1 procs for 445 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.697490673 -598.697496483 -598.697496483 Force two-norm initial, final = 0.0758474 2.43234e-05 Force max component initial, final = 0.0667803 1.42662e-05 Final line search alpha, max atom move = 1 1.42662e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48075 | 0.48075 | 0.48075 | 0.0 | 84.82 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 2.43 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 3.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.08 Other | | 0.05217 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34923 -598.69417 -598.69417 -0.9206252 -28.716059 5.1981971 20.755986 -598.69417 0 35000 -598.69417 -598.69417 0.099084927 0.15178416 0.14625456 -0.00078393972 -598.69417 0 35100 -598.69417 -598.69417 -0.027272697 -0.070677083 -0.15917578 0.14803478 -598.69417 0 35200 -598.69417 -598.69417 1.1904143e-05 -0.00017786637 0.00028323723 -6.9658436e-05 -598.69417 0 35300 -598.69417 -598.69417 4.6041503e-06 -6.5491494e-06 1.7824687e-05 2.5369132e-06 -598.69417 0 35310 -598.69417 -598.69417 -7.0244852e-06 -2.5458154e-05 1.4687377e-05 -1.0302679e-05 -598.69417 0 Loop time of 0.518277 on 1 procs for 387 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.694171925 -598.694174272 -598.694174272 Force two-norm initial, final = 0.0617868 5.32459e-08 Force max component initial, final = 0.0486445 4.31259e-08 Final line search alpha, max atom move = 1 4.31259e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 84.60 Neigh | 0.012124 | 0.012124 | 0.012124 | 0.0 | 2.34 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 3.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.07 Other | | 0.04926 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35310 -598.6923 -598.6923 6.1527099 -4.2755889 6.4549828 16.278736 -598.6923 0 35400 -598.6923 -598.6923 -0.00057178043 -0.0038627407 -0.015060649 0.017208048 -598.6923 0 35500 -598.6923 -598.6923 -0.011560253 -0.044648549 -0.035388885 0.045356675 -598.6923 0 35592 -598.6923 -598.6923 -0.010392644 -0.0047418153 -0.010061552 -0.016374564 -598.6923 0 Loop time of 0.3636 on 1 procs for 282 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.692298492 -598.692299508 -598.692299508 Force two-norm initial, final = 0.0314193 4.10389e-05 Force max component initial, final = 0.0275759 2.77382e-05 Final line search alpha, max atom move = 1 2.77382e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3107 | 0.3107 | 0.3107 | 0.0 | 85.45 Neigh | 0.0058231 | 0.0058231 | 0.0058231 | 0.0 | 1.60 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 3.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.07 Other | | 0.03425 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35592 -598.69185 -598.69185 1.7792169 -1.306865 1.9479695 4.6965463 -598.69185 0 35600 -598.69185 -598.69185 0.30274421 0.48069628 -0.049009796 0.47654616 -598.69185 0 35700 -598.69185 -598.69185 -0.00085516822 -0.0027532933 0.004491344 -0.0043035553 -598.69185 0 35786 -598.69185 -598.69185 -0.0010396468 -0.0011801717 -0.00027341223 -0.0016653566 -598.69185 0 Loop time of 0.270153 on 1 procs for 194 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691851018 -598.691851113 -598.691851113 Force two-norm initial, final = 0.00918616 3.56881e-06 Force max component initial, final = 0.00795588 2.82109e-06 Final line search alpha, max atom move = 1 2.82109e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23187 | 0.23187 | 0.23187 | 0.0 | 85.83 Neigh | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.63 Comm | 0.0093491 | 0.0093491 | 0.0093491 | 0.0 | 3.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.07 Other | | 0.02698 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35786 -598.69283 -598.69283 -2.5741462 1.6669579 -2.5357292 -6.8536672 -598.69283 0 35800 -598.69283 -598.69283 0.1191043 0.15678893 0.021034686 0.1794893 -598.69283 0 35900 -598.69283 -598.69283 0.014992637 0.010860179 0.023702935 0.010414798 -598.69283 0 36000 -598.69283 -598.69283 0.001037359 0.00033704532 0.0030918083 -0.00031677658 -598.69283 0 36100 -598.69283 -598.69283 9.5219544e-07 1.6331911e-05 5.0392182e-05 -6.3867507e-05 -598.69283 0 36165 -598.69283 -598.69283 1.1616464e-06 1.5351403e-06 6.968128e-07 1.2529862e-06 -598.69283 0 Loop time of 0.495274 on 1 procs for 379 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69282956 -598.692829717 -598.692829717 Force two-norm initial, final = 0.0130027 5.97169e-09 Force max component initial, final = 0.01161 2.6005e-09 Final line search alpha, max atom move = 1 2.6005e-09 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42779 | 0.42779 | 0.42779 | 0.0 | 86.37 Neigh | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.43 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 3.37 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.07 Other | | 0.04825 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36165 -598.69523 -598.69523 -6.9306317 4.6371976 -7.0262977 -18.402795 -598.69523 0 36200 -598.69523 -598.69523 0.18540252 0.65925731 0.33994606 -0.44299579 -598.69523 0 36300 -598.69523 -598.69523 -0.013658207 0.15520836 -0.10529027 -0.090892712 -598.69523 0 36400 -598.69523 -598.69523 0.005757113 0.095603682 -0.11299739 0.034665049 -598.69523 0 36479 -598.69523 -598.69523 -0.0096808938 -0.027451989 -0.10375181 0.10216111 -598.69523 0 Loop time of 0.396757 on 1 procs for 314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.695233443 -598.695234647 -598.695234647 Force two-norm initial, final = 0.0351784 0.000264972 Force max component initial, final = 0.0311741 0.000175754 Final line search alpha, max atom move = 1 0.000175754 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33767 | 0.33767 | 0.33767 | 0.0 | 85.11 Neigh | 0.0087447 | 0.0087447 | 0.0087447 | 0.0 | 2.20 Comm | 0.01366 | 0.01366 | 0.01366 | 0.0 | 3.44 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.07 Other | | 0.03636 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36479 -598.69906 -598.69906 -11.287812 7.5795571 -11.61902 -29.823974 -598.69906 0 36500 -598.69906 -598.69906 2.8492387 3.5311252 2.2048619 2.811729 -598.69906 0 36600 -598.69906 -598.69906 0.041341912 -0.17766052 -0.11419208 0.41587834 -598.69906 0 36700 -598.69906 -598.69906 -0.041389325 -0.011688684 -0.042961352 -0.069517938 -598.69906 0 36800 -598.69906 -598.69906 0.033722861 0.04784678 0.017498305 0.035823498 -598.69906 0 36900 -598.69906 -598.69906 -0.00025515267 -0.00087935074 -0.0003051857 0.00041907843 -598.69906 0 37000 -598.69906 -598.69906 5.8902982e-06 2.9540767e-06 9.25611e-06 5.460708e-06 -598.69906 0 37100 -598.69906 -598.69906 -4.9324712e-08 -5.569154e-08 -6.1302418e-08 -3.0980179e-08 -598.69906 0 37137 -598.69906 -598.69906 1.3636591e-08 1.3856286e-08 1.4666472e-08 1.2387016e-08 -598.69906 0 Loop time of 0.839823 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.699060675 -598.69906392 -598.69906392 Force two-norm initial, final = 0.0572102 5.05391e-11 Force max component initial, final = 0.0505212 2.48446e-11 Final line search alpha, max atom move = 1 2.48446e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72005 | 0.72005 | 0.72005 | 0.0 | 85.74 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 1.31 Comm | 0.028589 | 0.028589 | 0.028589 | 0.0 | 3.40 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.07943 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37137 -598.70431 -598.70431 -15.610842 10.579649 -16.003273 -41.408903 -598.70431 0 37200 -598.70431 -598.70431 -0.77920452 -1.272418 -0.36170834 -0.70348725 -598.70431 0 37300 -598.70431 -598.70431 0.17817864 0.30370609 0.043116274 0.18771356 -598.70431 0 37400 -598.70431 -598.70431 0.047063261 0.045366445 0.009279505 0.086543833 -598.70431 0 37500 -598.70431 -598.70431 0.0034909458 0.041516244 0.017024832 -0.048068238 -598.70431 0 37600 -598.70431 -598.70431 -0.00031755401 -5.9239341e-05 -0.00011074136 -0.00078268134 -598.70431 0 37700 -598.70431 -598.70431 -4.7646315e-07 2.3956006e-06 -4.3060071e-07 -3.3943893e-06 -598.70431 0 37800 -598.70431 -598.70431 4.6369954e-08 8.2660515e-08 -5.6343832e-09 6.208373e-08 -598.70431 0 37840 -598.70431 -598.70431 4.9803825e-10 1.8233866e-09 1.2376455e-09 -1.5669174e-09 -598.70431 0 Loop time of 0.913905 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.704307982 -598.704314214 -598.704314214 Force two-norm initial, final = 0.0793852 1.06293e-11 Force max component initial, final = 0.0701456 3.08874e-12 Final line search alpha, max atom move = 1 3.08874e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78238 | 0.78238 | 0.78238 | 0.0 | 85.61 Neigh | 0.012119 | 0.012119 | 0.012119 | 0.0 | 1.33 Comm | 0.031617 | 0.031617 | 0.031617 | 0.0 | 3.46 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.08698 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37840 -598.71097 -598.71097 -19.923692 13.557031 -20.490934 -52.837173 -598.71097 0 37900 -598.71098 -598.71098 -1.0172795 -0.62250041 -1.6903112 -0.7390269 -598.71098 0 38000 -598.71098 -598.71098 -0.040891416 -0.042047411 -0.041406606 -0.039220232 -598.71098 0 38065 -598.71098 -598.71098 -0.0047899095 -0.0089699135 0.029933273 -0.035333088 -598.71098 0 Loop time of 0.303936 on 1 procs for 225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.710970638 -598.710980826 -598.710980826 Force two-norm initial, final = 0.101372 9.48698e-05 Force max component initial, final = 0.0895042 5.9853e-05 Final line search alpha, max atom move = 1 5.9853e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24435 | 0.24435 | 0.24435 | 0.0 | 80.39 Neigh | 0.020975 | 0.020975 | 0.020975 | 0.0 | 6.90 Comm | 0.011176 | 0.011176 | 0.011176 | 0.0 | 3.68 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.07 Other | | 0.0272 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38065 -598.71904 -598.71904 -24.216401 16.532226 -24.94905 -64.232377 -598.71904 0 38100 -598.71906 -598.71906 -0.47749776 -0.3238335 -0.57081462 -0.53784517 -598.71906 0 38200 -598.71906 -598.71906 -0.047596798 -0.083647063 -0.0051219233 -0.054021408 -598.71906 0 38300 -598.71906 -598.71906 -0.028228944 -0.0070872764 -0.016604856 -0.0609947 -598.71906 0 38400 -598.71906 -598.71906 -0.018654846 -0.028061053 -0.035258406 0.0073549212 -598.71906 0 38500 -598.71906 -598.71906 -2.2060919e-05 0.00013466945 1.6812627e-05 -0.00021766484 -598.71906 0 38543 -598.71906 -598.71906 -0.00047061896 -0.00031692613 -0.00056237992 -0.00053255083 -598.71906 0 Loop time of 0.630793 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.719042535 -598.719057615 -598.719057615 Force two-norm initial, final = 0.123283 1.41876e-06 Force max component initial, final = 0.108806 9.52636e-07 Final line search alpha, max atom move = 1 9.52636e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52033 | 0.52033 | 0.52033 | 0.0 | 82.49 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 4.81 Comm | 0.022591 | 0.022591 | 0.022591 | 0.0 | 3.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.07 Other | | 0.05699 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38543 -598.72852 -598.72852 -28.469703 19.533805 -29.468523 -75.474391 -598.72852 0 38600 -598.72854 -598.72854 -2.0038535 1.7677612 -1.9834782 -5.7958433 -598.72854 0 38700 -598.72854 -598.72854 -0.096992436 -0.097621106 -0.31189438 0.11853817 -598.72854 0 38800 -598.72854 -598.72854 -0.070242885 -0.46424574 0.094510812 0.15900627 -598.72854 0 38900 -598.72854 -598.72854 -0.00063469676 -0.0067846757 -0.0069034768 0.011784062 -598.72854 0 39000 -598.72854 -598.72854 0.00077673174 -0.0020795025 0.0011284175 0.0032812802 -598.72854 0 39100 -598.72854 -598.72854 6.08687e-06 2.7649306e-05 -9.3239314e-06 -6.4764151e-08 -598.72854 0 39200 -598.72854 -598.72854 4.4687525e-07 1.318091e-06 1.3751347e-06 -1.3525999e-06 -598.72854 0 39300 -598.72854 -598.72854 3.0610528e-08 5.0513886e-08 8.4406719e-08 -4.3089019e-08 -598.72854 0 39330 -598.72854 -598.72854 6.1018502e-07 1.0171826e-06 5.3223604e-07 2.8113641e-07 -598.72854 0 Loop time of 1.01862 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.728516023 -598.728536923 -598.728536923 Force two-norm initial, final = 0.145006 2.01075e-09 Force max component initial, final = 0.127849 1.72302e-09 Final line search alpha, max atom move = 1 1.72302e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8557 | 0.8557 | 0.8557 | 0.0 | 84.01 Neigh | 0.03195 | 0.03195 | 0.03195 | 0.0 | 3.14 Comm | 0.036099 | 0.036099 | 0.036099 | 0.0 | 3.54 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.07 Other | | 0.09403 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39330 -598.73938 -598.73938 -32.691037 22.537864 -33.958397 -86.652577 -598.73938 0 39400 -598.73941 -598.73941 -1.9014158 0.22736779 -5.0325429 -0.89907236 -598.73941 0 39500 -598.73941 -598.73941 -0.11177577 -0.43090445 0.023912831 0.071664305 -598.73941 0 39508 -598.73941 -598.73941 -0.033911408 0.0098853481 -0.042231139 -0.069388433 -598.73941 0 Loop time of 0.26237 on 1 procs for 178 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.739381873 -598.739409478 -598.739409478 Force two-norm initial, final = 0.166607 0.000173578 Force max component initial, final = 0.146782 0.000117538 Final line search alpha, max atom move = 1 0.000117538 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19399 | 0.19399 | 0.19399 | 0.0 | 73.94 Neigh | 0.036554 | 0.036554 | 0.036554 | 0.0 | 13.93 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 3.87 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.06 Other | | 0.02148 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39508 -598.75163 -598.75163 -36.904593 25.563946 -38.492296 -97.785431 -598.75163 0 39600 -598.75166 -598.75166 0.2347153 0.3739214 0.24903614 0.081188354 -598.75166 0 39700 -598.75166 -598.75166 -0.039020483 -0.03892219 -0.068455054 -0.0096842045 -598.75166 0 39800 -598.75166 -598.75166 -0.061524659 -0.032824627 -0.13882495 -0.012924405 -598.75166 0 39900 -598.75166 -598.75166 -0.0098856622 -0.011974863 0.0028436015 -0.020525725 -598.75166 0 40000 -598.75166 -598.75166 0.0011858662 -0.00013287344 -0.00054702283 0.0042374948 -598.75166 0 40100 -598.75166 -598.75166 4.6371705e-06 7.7497476e-07 -2.2227242e-05 3.5363779e-05 -598.75166 0 40200 -598.75166 -598.75166 2.1030492e-07 -3.972044e-08 4.9810212e-07 1.7253309e-07 -598.75166 0 40257 -598.75166 -598.75166 -5.6506248e-10 -2.1460285e-09 -2.3602793e-09 2.8111203e-09 -598.75166 0 Loop time of 1.01479 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.751628949 -598.751664293 -598.751664293 Force two-norm initial, final = 0.188168 2.11567e-11 Force max component initial, final = 0.165638 5.82637e-12 Final line search alpha, max atom move = 1 5.82637e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83746 | 0.83746 | 0.83746 | 0.0 | 82.53 Neigh | 0.04629 | 0.04629 | 0.04629 | 0.0 | 4.56 Comm | 0.036447 | 0.036447 | 0.036447 | 0.0 | 3.59 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.09378 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40257 -598.76524 -598.76524 -41.003353 28.585873 -42.944841 -108.65109 -598.76524 0 40300 -598.76529 -598.76529 -0.64400388 -2.1668997 -2.7825593 3.0174473 -598.76529 0 40400 -598.76529 -598.76529 -0.040539489 -0.027778571 -0.044415853 -0.049424042 -598.76529 0 40464 -598.76529 -598.76529 0.05500048 0.071648586 0.031080329 0.062272525 -598.76529 0 Loop time of 0.307687 on 1 procs for 207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.765244949 -598.765288503 -598.765288503 Force two-norm initial, final = 0.209262 0.000215313 Force max component initial, final = 0.184041 0.000121361 Final line search alpha, max atom move = 1 0.000121361 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22899 | 0.22899 | 0.22899 | 0.0 | 74.42 Neigh | 0.040939 | 0.040939 | 0.040939 | 0.0 | 13.31 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.87 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.06 Other | | 0.0256 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40464 -598.78021 -598.78021 -45.02595 31.705792 -47.409853 -119.37379 -598.78021 0 40500 -598.78026 -598.78026 -9.4859482 -15.597775 -3.4871547 -9.372915 -598.78026 0 40600 -598.78027 -598.78027 -0.1315884 0.073460703 0.12884058 -0.59706647 -598.78027 0 40700 -598.78027 -598.78027 0.14674041 -0.068986906 0.3137003 0.19550785 -598.78027 0 40800 -598.78027 -598.78027 0.15164641 0.15028086 -0.0019297762 0.30658814 -598.78027 0 40900 -598.78027 -598.78027 0.00052695429 -0.0025511761 -0.0018505483 0.0059825872 -598.78027 0 41000 -598.78027 -598.78027 0.00021780903 -0.00087821377 -0.0021506954 0.0036823362 -598.78027 0 41100 -598.78027 -598.78027 0.00023956713 0.00011616448 -3.5481813e-05 0.00063801873 -598.78027 0 41200 -598.78027 -598.78027 -9.1139842e-09 -4.1190734e-06 -1.4096138e-06 5.5013452e-06 -598.78027 0 41269 -598.78027 -598.78027 3.8751383e-08 2.852216e-08 8.1447455e-08 6.2845339e-09 -598.78027 0 Loop time of 1.07146 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.780214502 -598.78026727 -598.78026727 Force two-norm initial, final = 0.230182 1.80582e-10 Force max component initial, final = 0.202201 1.37957e-10 Final line search alpha, max atom move = 1 1.37957e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89004 | 0.89004 | 0.89004 | 0.0 | 83.07 Neigh | 0.042646 | 0.042646 | 0.042646 | 0.0 | 3.98 Comm | 0.038465 | 0.038465 | 0.038465 | 0.0 | 3.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.07 Other | | 0.09943 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41269 -598.7966 -598.7966 -66.364076 15.355787 -60.646968 -153.80105 -598.7966 0 41300 -598.79666 -598.79666 23.498344 19.582771 18.157021 32.755241 -598.79666 0 41400 -598.79667 -598.79667 3.3506889 1.7818698 5.5932268 2.6769702 -598.79667 0 41500 -598.79667 -598.79667 -0.20401075 -0.28797035 -0.50348034 0.17941843 -598.79667 0 41600 -598.79667 -598.79667 -0.11613688 -0.35194785 -0.29473558 0.29827281 -598.79667 0 41700 -598.79667 -598.79667 -0.023645016 0.0017905166 -0.054691411 -0.018034153 -598.79667 0 41796 -598.79667 -598.79667 0.002761706 0.0014149868 0.0010335264 0.0058366049 -598.79667 0 Loop time of 0.802965 on 1 procs for 527 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.796595838 -598.7966669 -598.7966669 Force two-norm initial, final = 0.28726 1.35168e-05 Force max component initial, final = 0.260511 9.88613e-06 Final line search alpha, max atom move = 1 9.88613e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62067 | 0.62067 | 0.62067 | 0.0 | 77.30 Neigh | 0.078406 | 0.078406 | 0.078406 | 0.0 | 9.76 Comm | 0.030332 | 0.030332 | 0.030332 | 0.0 | 3.78 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.07 Other | | 0.07291 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41796 -598.81436 -598.81436 -47.485583 53.581866 -56.217633 -139.82098 -598.81436 0 41800 -598.81439 -598.81439 -4.3868664 94.323577 61.672938 -169.15711 -598.81439 0 41900 -598.81443 -598.81443 1.6145085 1.5700781 0.44694053 2.8265068 -598.81443 0 42000 -598.81443 -598.81443 -0.17952485 -0.6376945 0.7830603 -0.68394034 -598.81443 0 42100 -598.81443 -598.81443 -0.33873711 -0.49403319 -0.7325417 0.21036357 -598.81443 0 42200 -598.81443 -598.81443 -0.010446347 0.100661 -0.02551999 -0.10648005 -598.81443 0 42300 -598.81443 -598.81443 0.00033440041 9.5415648e-05 0.0017106562 -0.00080287064 -598.81443 0 42400 -598.81443 -598.81443 -0.00081011372 -0.0014056449 -2.3393411e-05 -0.0010013029 -598.81443 0 42500 -598.81443 -598.81443 6.5396487e-07 -2.1652407e-06 -1.0210753e-05 1.4337889e-05 -598.81443 0 42600 -598.81443 -598.81443 -1.9344903e-08 1.7318806e-07 -1.0892565e-07 -1.2229712e-07 -598.81443 0 42654 -598.81443 -598.81443 3.3755334e-09 1.1068688e-09 4.1998351e-09 4.8198962e-09 -598.81443 0 Loop time of 1.20338 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.814361025 -598.81443362 -598.81443362 Force two-norm initial, final = 0.277817 1.72627e-11 Force max component initial, final = 0.236825 8.16386e-12 Final line search alpha, max atom move = 1 8.16386e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99685 | 0.99685 | 0.99685 | 0.0 | 82.84 Neigh | 0.047434 | 0.047434 | 0.047434 | 0.0 | 3.94 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 3.60 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1148 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42654 -598.83342 -598.83342 -57.089236 40.731622 -61.038791 -150.96054 -598.83342 0 42700 -598.8335 -598.8335 -6.8112425 -14.527313 -12.76452 6.8581056 -598.8335 0 42800 -598.8335 -598.8335 -1.5001151 -2.4317353 -1.613642 -0.45496782 -598.8335 0 42900 -598.8335 -598.8335 0.011399608 1.0205315 -0.70847546 -0.27785723 -598.8335 0 43000 -598.8335 -598.8335 -0.012971962 -0.16499393 -0.14867822 0.27475627 -598.8335 0 43100 -598.8335 -598.8335 0.00013950554 0.00060295425 0.00021086506 -0.00039530268 -598.8335 0 43200 -598.8335 -598.8335 1.4608039e-05 4.8618105e-05 2.0047232e-07 -4.9944609e-06 -598.8335 0 43300 -598.8335 -598.8335 3.1168053e-07 2.501561e-07 3.1663377e-07 3.6825171e-07 -598.8335 0 43400 -598.8335 -598.8335 1.533689e-08 6.5598498e-08 -1.1237584e-08 -8.3502439e-09 -598.8335 0 43461 -598.8335 -598.8335 -1.7502273e-08 -1.4695027e-08 -1.8140299e-08 -1.9671493e-08 -598.8335 0 Loop time of 1.10184 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.833416894 -598.833501394 -598.833501394 Force two-norm initial, final = 0.291981 6.9607e-11 Force max component initial, final = 0.255688 3.33186e-11 Final line search alpha, max atom move = 1 3.33186e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8947 | 0.8947 | 0.8947 | 0.0 | 81.20 Neigh | 0.066851 | 0.066851 | 0.066851 | 0.0 | 6.07 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 3.63 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.09937 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43461 -598.85374 -598.85374 -60.874722 43.871139 -65.541266 -160.95404 -598.85374 0 43500 -598.85383 -598.85383 -1.1685539 2.8704943 -9.3809897 3.0048336 -598.85383 0 43600 -598.85384 -598.85384 1.4586251 1.3199379 1.8261324 1.2298049 -598.85384 0 43700 -598.85384 -598.85384 0.028126699 0.080547487 0.072714303 -0.068881693 -598.85384 0 43800 -598.85384 -598.85384 0.014199673 -0.01645387 0.059295213 -0.00024232424 -598.85384 0 43900 -598.85384 -598.85384 -0.0059285628 -0.0056314241 -0.0053385899 -0.0068156743 -598.85384 0 44000 -598.85384 -598.85384 1.6812539e-05 5.1641785e-05 -1.1848682e-06 -1.9300993e-08 -598.85384 0 44100 -598.85384 -598.85384 2.715786e-07 2.1835157e-06 -2.341623e-06 9.7284302e-07 -598.85384 0 44200 -598.85384 -598.85384 -7.3268467e-08 -1.6895035e-07 -8.5802453e-09 -4.2274805e-08 -598.85384 0 44300 -598.85384 -598.85384 -2.0100388e-08 -5.0701277e-08 2.117469e-09 -1.1717355e-08 -598.85384 0 Loop time of 1.20866 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.8537449 -598.853841134 -598.853841134 Force two-norm initial, final = 0.311775 8.88313e-11 Force max component initial, final = 0.272609 8.58703e-11 Final line search alpha, max atom move = 1 8.58703e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98201 | 0.98201 | 0.98201 | 0.0 | 81.25 Neigh | 0.067593 | 0.067593 | 0.067593 | 0.0 | 5.59 Comm | 0.044102 | 0.044102 | 0.044102 | 0.0 | 3.65 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1139 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44300 -598.87532 -598.87532 -64.564689 47.037719 -70.042003 -170.68978 -598.87532 0 44400 -598.87542 -598.87542 1.0041381 -2.485242 6.4020017 -0.90434541 -598.87542 0 44500 -598.87542 -598.87542 0.22371971 0.37708397 0.050829097 0.24324607 -598.87542 0 44600 -598.87542 -598.87542 0.65552699 0.13182457 0.40900962 1.4257468 -598.87542 0 44700 -598.87542 -598.87542 -0.3134805 -0.40231672 -0.31565061 -0.22247417 -598.87542 0 44800 -598.87542 -598.87542 0.00024539181 0.0015010652 0.00059592558 -0.0013608154 -598.87542 0 44900 -598.87542 -598.87542 -0.00018108052 -7.7043187e-05 -0.00046528725 -9.1110998e-07 -598.87542 0 45000 -598.87542 -598.87542 0.00080860664 0.0010336121 0.00051518954 0.00087701825 -598.87542 0 45100 -598.87542 -598.87542 -3.8590047e-07 -4.1880666e-07 -2.3970521e-07 -4.9918954e-07 -598.87542 0 45200 -598.87542 -598.87542 4.2970746e-09 1.3991365e-08 7.2901362e-09 -8.3902779e-09 -598.87542 0 45201 -598.87542 -598.87542 1.4776062e-09 2.5136768e-10 1.5729557e-09 2.6084952e-09 -598.87542 0 Loop time of 1.20717 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.875316489 -598.87542492 -598.87542492 Force two-norm initial, final = 0.331174 8.1131e-12 Force max component initial, final = 0.289091 4.41794e-12 Final line search alpha, max atom move = 1 4.41794e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98216 | 0.98216 | 0.98216 | 0.0 | 81.36 Neigh | 0.072617 | 0.072617 | 0.072617 | 0.0 | 6.02 Comm | 0.043465 | 0.043465 | 0.043465 | 0.0 | 3.60 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.108 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45201 -598.89812 -598.89812 -62.449771 63.83099 -74.539235 -176.64107 -598.89812 0 45300 -598.89824 -598.89824 1.6820777 2.1766918 7.1744077 -4.3048664 -598.89824 0 45400 -598.89824 -598.89824 0.026690517 0.084558868 -0.018828874 0.014341555 -598.89824 0 45500 -598.89824 -598.89824 -0.0089115959 -0.035193315 -0.024727251 0.033185779 -598.89824 0 45585 -598.89824 -598.89824 -0.00012153333 -0.00053011997 0.00061572697 -0.00045020698 -598.89824 0 Loop time of 0.549123 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.898123882 -598.898242736 -598.898242736 Force two-norm initial, final = 0.351287 2.7869e-06 Force max component initial, final = 0.299164 1.04279e-06 Final line search alpha, max atom move = 1 1.04279e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41829 | 0.41829 | 0.41829 | 0.0 | 76.17 Neigh | 0.063141 | 0.063141 | 0.063141 | 0.0 | 11.50 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 3.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.06 Other | | 0.04639 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45585 -598.92212 -598.92212 -71.657917 53.34818 -79.020966 -189.30096 -598.92212 0 45600 -598.92223 -598.92223 -10.498434 -8.6170866 -3.569039 -19.309176 -598.92223 0 45700 -598.92225 -598.92225 -1.1327401 -6.3376033 2.182029 0.75735406 -598.92225 0 45800 -598.92226 -598.92226 -0.57561279 -0.69352087 -0.61268263 -0.42063486 -598.92226 0 45900 -598.92226 -598.92226 -0.016890785 -0.01894292 -0.0032154197 -0.028514015 -598.92226 0 45944 -598.92226 -598.92226 -8.4763382e-05 -7.6669693e-05 -0.00013359004 -4.4030409e-05 -598.92226 0 Loop time of 0.538194 on 1 procs for 359 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.922121276 -598.922255143 -598.922255143 Force two-norm initial, final = 0.368606 2.05068e-06 Force max component initial, final = 0.320597 4.77114e-07 Final line search alpha, max atom move = 1 4.77114e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39747 | 0.39747 | 0.39747 | 0.0 | 73.85 Neigh | 0.075021 | 0.075021 | 0.075021 | 0.0 | 13.94 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 3.88 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.06 Other | | 0.04439 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45944 -598.94726 -598.94726 -74.996016 56.608457 -83.504458 -198.09205 -598.94726 0 46000 -598.9474 -598.9474 -5.918447 -10.195851 -1.5031354 -6.0563546 -598.9474 0 46100 -598.94741 -598.94741 0.8294868 2.0193086 -0.67475081 1.1439026 -598.94741 0 46200 -598.94741 -598.94741 -0.21555825 0.3442839 -0.46577961 -0.52517903 -598.94741 0 46300 -598.94741 -598.94741 -0.02216214 0.060066481 0.050759817 -0.17731272 -598.94741 0 46400 -598.94741 -598.94741 -0.039954965 -0.0028051685 -0.039352673 -0.077707054 -598.94741 0 46500 -598.94741 -598.94741 -0.0026455705 -0.0024695343 -0.0017385412 -0.0037286361 -598.94741 0 46600 -598.94741 -598.94741 -0.00031728315 -0.00017790563 -0.0002866716 -0.00048727222 -598.94741 0 46700 -598.94741 -598.94741 2.0963867e-05 8.3855082e-06 2.5970521e-05 2.8535573e-05 -598.94741 0 46798 -598.94741 -598.94741 1.1655522e-08 1.6243959e-08 6.0991471e-09 1.2623459e-08 -598.94741 0 Loop time of 1.18603 on 1 procs for 854 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.947258943 -598.947405831 -598.947405831 Force two-norm initial, final = 0.386563 4.65123e-11 Force max component initial, final = 0.335476 2.75087e-11 Final line search alpha, max atom move = 1 2.75087e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96972 | 0.96972 | 0.96972 | 0.0 | 81.76 Neigh | 0.061601 | 0.061601 | 0.061601 | 0.0 | 5.19 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 3.63 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.07 Other | | 0.1107 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46798 -598.97349 -598.97349 -78.192511 59.902927 -87.975471 -206.50499 -598.97349 0 46800 -598.9735 -598.9735 -26.303455 -42.444431 -31.185982 -5.2799512 -598.9735 0 46900 -598.97365 -598.97365 -5.4237624 -10.735088 -0.80892341 -4.7272754 -598.97365 0 47000 -598.97365 -598.97365 -0.1511645 -0.43504874 0.3148296 -0.33327435 -598.97365 0 47100 -598.97365 -598.97365 -0.083204944 -0.059998192 0.14622842 -0.33584506 -598.97365 0 47200 -598.97365 -598.97365 -0.061291855 -0.0054441237 0.04153992 -0.21997136 -598.97365 0 47300 -598.97365 -598.97365 -0.051702143 0.033467938 -0.019535465 -0.1690389 -598.97365 0 47332 -598.97365 -598.97365 -0.018785155 -0.075408133 0.033500824 -0.014448156 -598.97365 0 Loop time of 0.783587 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.97349141 -598.97365138 -598.97365138 Force two-norm initial, final = 0.403942 0.000145143 Force max component initial, final = 0.349714 0.000127698 Final line search alpha, max atom move = 1 0.000127698 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 75.86 Neigh | 0.091692 | 0.091692 | 0.091692 | 0.0 | 11.70 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 3.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.06689 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47332 -599.00077 -599.00077 -81.252284 63.158005 -92.397523 -214.51733 -599.00077 0 47400 -599.00094 -599.00094 -4.9895617 4.4720857 -0.79942731 -18.641343 -599.00094 0 47500 -599.00094 -599.00094 0.32624768 0.30356091 0.30614015 0.36904197 -599.00094 0 47600 -599.00094 -599.00094 0.010188814 0.11031869 -0.13864904 0.058896798 -599.00094 0 47700 -599.00094 -599.00094 -0.0014187868 -0.0048016125 0.0016288502 -0.001083598 -599.00094 0 47800 -599.00094 -599.00094 0.011937292 0.0035104567 0.0093378207 0.0229636 -599.00094 0 47900 -599.00094 -599.00094 8.2769277e-05 -0.0089742609 -0.0027472297 0.011969798 -599.00094 0 48000 -599.00094 -599.00094 0.0031127245 0.0035261647 0.0011518566 0.0046601522 -599.00094 0 48100 -599.00094 -599.00094 -9.9251009e-08 -2.3306356e-07 5.5332731e-08 -1.2002219e-07 -599.00094 0 48147 -599.00094 -599.00094 9.9139094e-08 1.3800447e-07 4.9923205e-08 1.094896e-07 -599.00094 0 Loop time of 1.14104 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.000770543 -599.000943587 -599.000943587 Force two-norm initial, final = 0.420656 4.10815e-10 Force max component initial, final = 0.363272 2.33692e-10 Final line search alpha, max atom move = 1 2.33692e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91224 | 0.91224 | 0.91224 | 0.0 | 79.95 Neigh | 0.082788 | 0.082788 | 0.082788 | 0.0 | 7.26 Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 3.68 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.1031 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48147 -599.02904 -599.02904 -84.104442 66.602022 -96.86726 -222.04809 -599.02904 0 48200 -599.02922 -599.02922 7.8463035 9.8253356 12.301605 1.4119697 -599.02922 0 48300 -599.02923 -599.02923 -2.4165546 0.0218523 -4.2522958 -3.0192203 -599.02923 0 48400 -599.02923 -599.02923 -0.0031021052 -0.076421832 -0.053850711 0.12096623 -599.02923 0 48500 -599.02923 -599.02923 -8.986092e-05 -0.0022003328 -0.00079943354 0.0027301836 -599.02923 0 48570 -599.02923 -599.02923 1.7751486e-07 2.8460399e-06 2.4620986e-07 -2.5597052e-06 -599.02923 0 Loop time of 0.637136 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.029043258 -599.029229041 -599.029229041 Force two-norm initial, final = 0.436743 7.39783e-09 Force max component initial, final = 0.376014 4.81923e-09 Final line search alpha, max atom move = 1 4.81923e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46956 | 0.46956 | 0.46956 | 0.0 | 73.70 Neigh | 0.089226 | 0.089226 | 0.089226 | 0.0 | 14.00 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 3.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.06 Other | | 0.05287 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 99 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48570 -599.05825 -599.05825 -86.788714 70.009618 -101.27833 -229.09743 -599.05825 0 48600 -599.05843 -599.05843 -3.8579372 4.635459 14.262887 -30.472157 -599.05843 0 48700 -599.05845 -599.05845 1.1834269 -1.4657032 1.8578992 3.1580847 -599.05845 0 48800 -599.05845 -599.05845 0.26017832 0.21587082 0.23439244 0.33027171 -599.05845 0 48900 -599.05845 -599.05845 0.0047663759 0.079333077 -0.023680929 -0.04135302 -599.05845 0 48999 -599.05845 -599.05845 -0.00035313953 -8.8575222e-05 -0.00070772861 -0.00026311476 -599.05845 0 Loop time of 0.661666 on 1 procs for 429 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.058250458 -599.058448689 -599.058448689 Force two-norm initial, final = 0.452043 1.30874e-06 Force max component initial, final = 0.387939 1.19839e-06 Final line search alpha, max atom move = 1 1.19839e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50879 | 0.50879 | 0.50879 | 0.0 | 76.89 Neigh | 0.067405 | 0.067405 | 0.067405 | 0.0 | 10.19 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 3.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.07 Other | | 0.05986 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48999 -599.08833 -599.08833 -89.269543 73.45743 -105.6593 -235.60676 -599.08833 0 49000 -599.08834 -599.08834 42.409584 89.741114 24.59794 12.889698 -599.08834 0 49100 -599.08854 -599.08854 5.9603427 17.872257 7.8708322 -7.8620608 -599.08854 0 49200 -599.08854 -599.08854 -0.32008447 -0.046295997 -0.66646844 -0.24748897 -599.08854 0 49300 -599.08854 -599.08854 -0.16227771 -1.1282319 0.61056052 0.030838222 -599.08854 0 49400 -599.08854 -599.08854 -0.0034770717 0.015568032 -0.028647462 0.0026482157 -599.08854 0 49498 -599.08854 -599.08854 0.035907539 0.013603316 0.049348959 0.044770344 -599.08854 0 Loop time of 0.721263 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.088327203 -599.088537371 -599.088537371 Force two-norm initial, final = 0.466523 0.000116165 Force max component initial, final = 0.398948 8.35596e-05 Final line search alpha, max atom move = 1 8.35596e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55941 | 0.55941 | 0.55941 | 0.0 | 77.56 Neigh | 0.070946 | 0.070946 | 0.070946 | 0.0 | 9.84 Comm | 0.027078 | 0.027078 | 0.027078 | 0.0 | 3.75 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.06328 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49498 -599.1192 -599.1192 -91.491389 76.96021 -109.95194 -241.48244 -599.1192 0 49500 -599.11922 -599.11922 -30.843204 -49.413588 -36.189905 -6.9261179 -599.11922 0 49600 -599.11942 -599.11942 2.5899097 2.6560439 -0.085518922 5.1992041 -599.11942 0 49700 -599.11942 -599.11942 0.23485468 0.3564245 0.055541083 0.29259846 -599.11942 0 49800 -599.11942 -599.11942 -0.00058540587 -0.012547432 -0.011595915 0.022387129 -599.11942 0 49900 -599.11942 -599.11942 -3.8795338e-05 -8.008478e-05 -7.7532506e-05 4.1231272e-05 -599.11942 0 50000 -599.11942 -599.11942 -5.49074e-07 1.0893636e-07 -1.0017276e-06 -7.5443076e-07 -599.11942 0 50100 -599.11942 -599.11942 -2.5712285e-09 4.4777485e-08 -2.5072138e-08 -2.7419032e-08 -599.11942 0 50119 -599.11942 -599.11942 1.1794775e-08 2.1634335e-08 -4.0713166e-08 5.4463157e-08 -599.11942 0 Loop time of 0.902606 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.119201899 -599.119423337 -599.119423337 Force two-norm initial, final = 0.480017 1.30678e-10 Force max component initial, final = 0.408884 9.2219e-11 Final line search alpha, max atom move = 1 9.2219e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71187 | 0.71187 | 0.71187 | 0.0 | 78.87 Neigh | 0.074435 | 0.074435 | 0.074435 | 0.0 | 8.25 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 3.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.08 Other | | 0.08189 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50119 -599.1508 -599.1508 -93.543279 80.477561 -114.29894 -246.80846 -599.1508 0 50200 -599.15102 -599.15102 -1.1458719 -2.8262242 -2.7961074 2.1847158 -599.15102 0 50300 -599.15103 -599.15103 -0.073985901 -0.30900977 -0.20963583 0.2966879 -599.15103 0 50400 -599.15103 -599.15103 -0.16446529 -0.10444917 -0.34776972 -0.041177 -599.15103 0 50500 -599.15103 -599.15103 -0.00830564 -0.19530964 -0.068564943 0.23895766 -599.15103 0 50589 -599.15103 -599.15103 0.012978745 0.0074388456 0.008756277 0.022741113 -599.15103 0 Loop time of 0.71848 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.150795914 -599.151027746 -599.151027746 Force two-norm initial, final = 0.492726 4.33629e-05 Force max component initial, final = 0.417888 3.85048e-05 Final line search alpha, max atom move = 1 3.85048e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51704 | 0.51704 | 0.51704 | 0.0 | 71.96 Neigh | 0.11514 | 0.11514 | 0.11514 | 0.0 | 16.03 Comm | 0.028239 | 0.028239 | 0.028239 | 0.0 | 3.93 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.06 Other | | 0.05754 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50589 -599.18302 -599.18302 -95.28293 84.057953 -118.5341 -251.37265 -599.18302 0 50600 -599.18321 -599.18321 76.254409 163.92585 112.93874 -48.101361 -599.18321 0 50700 -599.18326 -599.18326 9.0183208 3.5636253 14.606569 8.8847681 -599.18326 0 50800 -599.18326 -599.18326 -0.061531123 -0.89664422 -0.1584173 0.87046815 -599.18326 0 50900 -599.18326 -599.18326 -0.058654743 -0.082506497 -0.03118656 -0.062271172 -599.18326 0 51000 -599.18326 -599.18326 -9.9466994e-05 0.0017642561 4.8351628e-05 -0.0021110087 -599.18326 0 51081 -599.18326 -599.18326 0.00021156467 7.5492858e-05 -0.00012580161 0.00068500275 -599.18326 0 Loop time of 0.691245 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.183022956 -599.183264157 -599.183264157 Force two-norm initial, final = 0.504263 1.18797e-06 Force max component initial, final = 0.425601 1.15979e-06 Final line search alpha, max atom move = 1 1.15979e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54152 | 0.54152 | 0.54152 | 0.0 | 78.34 Neigh | 0.062922 | 0.062922 | 0.062922 | 0.0 | 9.10 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 3.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.07 Other | | 0.06019 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51081 -599.21579 -599.21579 -96.762555 87.665387 -122.72366 -255.22939 -599.21579 0 51100 -599.21601 -599.21601 -68.319745 -55.239822 -51.682505 -98.036907 -599.21601 0 51200 -599.21604 -599.21604 11.150379 26.399575 -5.6364661 12.688029 -599.21604 0 51300 -599.21604 -599.21604 -0.3437935 -0.37970339 -0.44104726 -0.21062986 -599.21604 0 51400 -599.21604 -599.21604 -0.31488045 0.066426083 -0.026029059 -0.98503838 -599.21604 0 51500 -599.21604 -599.21604 -0.0093202339 -0.00042391572 -0.021173526 -0.0063632602 -599.21604 0 51600 -599.21604 -599.21604 0.09333798 0.044718361 0.11317746 0.12211812 -599.21604 0 51618 -599.21604 -599.21604 0.0019945518 -0.015215789 0.013685077 0.0075143673 -599.21604 0 Loop time of 0.753126 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.215788672 -599.216038007 -599.216038007 Force two-norm initial, final = 0.514739 7.09587e-05 Force max component initial, final = 0.432115 2.57596e-05 Final line search alpha, max atom move = 1 2.57596e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59066 | 0.59066 | 0.59066 | 0.0 | 78.43 Neigh | 0.067968 | 0.067968 | 0.067968 | 0.0 | 9.02 Comm | 0.028183 | 0.028183 | 0.028183 | 0.0 | 3.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.0657 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51618 -599.24899 -599.24899 -97.918146 91.306081 -126.81677 -258.24375 -599.24899 0 51700 -599.24924 -599.24924 0.57325172 1.1633746 0.16807029 0.38831032 -599.24924 0 51800 -599.24925 -599.24925 0.072031418 1.1706975 0.12208896 -1.0766922 -599.24925 0 51900 -599.24925 -599.24925 0.013834615 0.027931824 0.021161808 -0.0075897864 -599.24925 0 52000 -599.24925 -599.24925 0.0051599515 0.0042155278 0.0039411148 0.0073232121 -599.24925 0 52100 -599.24925 -599.24925 1.611431e-07 1.8977324e-07 1.6117189e-07 1.3248416e-07 -599.24925 0 52200 -599.24925 -599.24925 -3.0677767e-08 -1.3712421e-07 1.2210296e-07 -7.7012055e-08 -599.24925 0 52214 -599.24925 -599.24925 3.8456417e-09 7.8329814e-09 -7.9801499e-09 1.1684094e-08 -599.24925 0 Loop time of 0.833892 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.248990083 -599.249246098 -599.249246098 Force two-norm initial, final = 0.523939 7.30807e-11 Force max component initial, final = 0.437203 1.97812e-11 Final line search alpha, max atom move = 1 1.97812e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6487 | 0.6487 | 0.6487 | 0.0 | 77.79 Neigh | 0.081559 | 0.081559 | 0.081559 | 0.0 | 9.78 Comm | 0.031263 | 0.031263 | 0.031263 | 0.0 | 3.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.06 Other | | 0.07173 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52214 -599.28251 -599.28251 -98.742648 95.016823 -130.85136 -260.39341 -599.28251 0 52300 -599.28277 -599.28277 11.070886 -6.3018269 18.29856 21.215925 -599.28277 0 52400 -599.28278 -599.28278 -0.56932414 0.020051089 -1.5874595 -0.14056396 -599.28278 0 52500 -599.28278 -599.28278 0.18312934 0.071056494 0.14075928 0.33757225 -599.28278 0 52600 -599.28278 -599.28278 0.022599609 -0.021753316 0.10953329 -0.01998115 -599.28278 0 52639 -599.28278 -599.28278 0.00035115958 0.00056786686 -0.00019630947 0.00068192136 -599.28278 0 Loop time of 0.651229 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.28251493 -599.282776087 -599.282776087 Force two-norm initial, final = 0.531888 6.41259e-06 Force max component initial, final = 0.440827 1.44304e-06 Final line search alpha, max atom move = 1 1.44304e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47478 | 0.47478 | 0.47478 | 0.0 | 72.90 Neigh | 0.096722 | 0.096722 | 0.096722 | 0.0 | 14.85 Comm | 0.02551 | 0.02551 | 0.02551 | 0.0 | 3.92 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.06 Other | | 0.05375 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52639 -599.31628 -599.31628 -122.16971 86.391675 -136.05909 -316.84172 -599.31628 0 52700 -599.31657 -599.31657 7.0876111 -0.11855264 9.8154678 11.565918 -599.31657 0 52800 -599.31658 -599.31658 0.73181368 0.50588121 0.51693002 1.1726298 -599.31658 0 52900 -599.31658 -599.31658 -2.2175067 -3.2616714 -2.6383808 -0.75246785 -599.31658 0 53000 -599.31658 -599.31658 -2.9740217 -4.1817922 -1.192082 -3.5481909 -599.31658 0 53100 -599.31658 -599.31658 0.036404201 0.038277936 0.030111646 0.040823019 -599.31658 0 53187 -599.31658 -599.31658 -0.00081417809 -0.003942255 0.00015097417 0.0013487466 -599.31658 0 Loop time of 0.812659 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.316282411 -599.316577507 -599.316577507 Force two-norm initial, final = 0.613434 8.66374e-06 Force max component initial, final = 0.53637 6.67324e-06 Final line search alpha, max atom move = 1 6.67324e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61366 | 0.61366 | 0.61366 | 0.0 | 75.51 Neigh | 0.097489 | 0.097489 | 0.097489 | 0.0 | 12.00 Comm | 0.031349 | 0.031349 | 0.031349 | 0.0 | 3.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.06 Other | | 0.06956 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53187 -599.35022 -599.35022 -99.448432 102.632 -138.71568 -262.26162 -599.35022 0 53200 -599.35043 -599.35043 -20.390426 -77.42368 10.486041 5.7663624 -599.35043 0 53300 -599.35048 -599.35048 -3.957876 -0.99486507 -6.4901757 -4.3885871 -599.35048 0 53400 -599.35048 -599.35048 -0.068773683 0.37649586 -0.33979421 -0.24302271 -599.35048 0 53500 -599.35048 -599.35048 0.12459348 -0.43271286 0.71347879 0.093014515 -599.35048 0 53600 -599.35048 -599.35048 -0.018318369 -0.011101266 -0.02729992 -0.016553921 -599.35048 0 53700 -599.35048 -599.35048 -0.00040560225 -0.0020887123 -0.0012657649 0.0021376705 -599.35048 0 53800 -599.35048 -599.35048 -0.00014631686 0.00017074068 -0.00012831495 -0.0004813763 -599.35048 0 53900 -599.35048 -599.35048 -2.0534149e-07 1.3998061e-07 4.9007294e-08 -8.0501238e-07 -599.35048 0 53911 -599.35048 -599.35048 2.6637353e-08 8.8610753e-08 1.3865419e-08 -2.2564114e-08 -599.35048 0 Loop time of 1.04672 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.350215986 -599.350482157 -599.350482157 Force two-norm initial, final = 0.544319 5.11291e-09 Force max component initial, final = 0.443954 1.07952e-09 Final line search alpha, max atom move = 1 1.07952e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84384 | 0.84384 | 0.84384 | 0.0 | 80.62 Neigh | 0.065423 | 0.065423 | 0.065423 | 0.0 | 6.25 Comm | 0.03874 | 0.03874 | 0.03874 | 0.0 | 3.70 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.09785 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53911 -599.38405 -599.38405 -99.104635 106.43937 -142.40106 -261.35222 -599.38405 0 54000 -599.38431 -599.38431 2.7144786 7.1395388 3.8470983 -2.8432015 -599.38431 0 54100 -599.38431 -599.38431 -0.53080453 0.94921413 -1.519782 -1.0218457 -599.38431 0 54200 -599.38431 -599.38431 -0.21110393 1.0547778 -1.5821406 -0.10594899 -599.38431 0 54300 -599.38431 -599.38431 0.01413873 -0.14261328 0.016621164 0.1684083 -599.38431 0 54400 -599.38431 -599.38431 -0.0011891587 0.0025401522 -0.0025834609 -0.0035241675 -599.38431 0 54500 -599.38431 -599.38431 -6.9501562e-06 8.2288308e-07 -9.9429066e-06 -1.1730445e-05 -599.38431 0 54600 -599.38431 -599.38431 -7.9064666e-08 -5.9647791e-09 -4.307998e-07 1.9957058e-07 -599.38431 0 54654 -599.38431 -599.38431 -1.7901946e-09 -4.4331174e-09 -3.1552128e-09 2.2177464e-09 -599.38431 0 Loop time of 1.05981 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.384047243 -599.384312585 -599.384312585 Force two-norm initial, final = 0.5478 1.59404e-11 Force max component initial, final = 0.442398 7.50357e-12 Final line search alpha, max atom move = 1 7.50357e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.844 | 0.844 | 0.844 | 0.0 | 79.64 Neigh | 0.079888 | 0.079888 | 0.079888 | 0.0 | 7.54 Comm | 0.039238 | 0.039238 | 0.039238 | 0.0 | 3.70 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.09586 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54654 -599.41765 -599.41765 -98.31529 110.26895 -145.94117 -259.27364 -599.41765 0 54700 -599.41791 -599.41791 -2.2372161 -2.5840455 1.9338934 -6.0614962 -599.41791 0 54800 -599.41792 -599.41792 -2.0313164 -1.2452079 -2.0782493 -2.7704919 -599.41792 0 54900 -599.41792 -599.41792 0.029638651 0.19994003 -0.53184029 0.42081622 -599.41792 0 55000 -599.41792 -599.41792 0.072497185 -0.28009361 0.19619254 0.30139263 -599.41792 0 55100 -599.41792 -599.41792 0.11287463 0.0035404646 0.2975264 0.037557021 -599.41792 0 55200 -599.41792 -599.41792 0.0081966267 0.02363931 0.010562331 -0.009611761 -599.41792 0 55300 -599.41792 -599.41792 0.0015647425 0.0040230898 -6.9592474e-05 0.00074073002 -599.41792 0 55400 -599.41792 -599.41792 0.00024668589 0.0004144057 7.1085005e-05 0.00025456697 -599.41792 0 55500 -599.41792 -599.41792 -3.1385169e-08 7.0141566e-08 -1.1239581e-07 -5.190126e-08 -599.41792 0 55531 -599.41792 -599.41792 -1.9182311e-09 -8.4860832e-10 -1.3769353e-08 8.8632678e-09 -599.41792 0 Loop time of 1.22027 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.417653157 -599.417915374 -599.417915374 Force two-norm initial, final = 0.549619 2.98012e-11 Force max component initial, final = 0.438864 2.33066e-11 Final line search alpha, max atom move = 1 2.33066e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99206 | 0.99206 | 0.99206 | 0.0 | 81.30 Neigh | 0.070062 | 0.070062 | 0.070062 | 0.0 | 5.74 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 3.62 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.1129 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55531 -599.45087 -599.45087 -97.049792 114.11852 -149.3182 -255.94969 -599.45087 0 55600 -599.45112 -599.45112 -3.4023506 -15.501664 1.8257715 3.4688405 -599.45112 0 55700 -599.45113 -599.45113 2.0854954 -1.2313241 3.1168976 4.3709128 -599.45113 0 55800 -599.45113 -599.45113 -0.018717125 0.41701762 -1.4757616 1.0025926 -599.45113 0 55900 -599.45113 -599.45113 0.0037489227 -0.0018104399 -0.0069749749 0.020032183 -599.45113 0 56000 -599.45113 -599.45113 8.4820507e-05 5.7713856e-05 0.00010054841 9.6199252e-05 -599.45113 0 56045 -599.45113 -599.45113 -2.1881143e-07 1.2509343e-06 1.417564e-07 -2.049125e-06 -599.45113 0 Loop time of 0.754692 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.450869405 -599.451126089 -599.451126089 Force two-norm initial, final = 0.5497 5.87222e-09 Force max component initial, final = 0.433222 3.4684e-09 Final line search alpha, max atom move = 1 3.4684e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58588 | 0.58588 | 0.58588 | 0.0 | 77.63 Neigh | 0.073288 | 0.073288 | 0.073288 | 0.0 | 9.71 Comm | 0.028248 | 0.028248 | 0.028248 | 0.0 | 3.74 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.07 Other | | 0.06665 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56045 -599.48352 -599.48352 -95.278113 117.98055 -152.51299 -251.3019 -599.48352 0 56100 -599.48376 -599.48376 -6.6515834 23.117794 -11.934153 -31.138392 -599.48376 0 56200 -599.48377 -599.48377 -2.0271173 -1.4026382 0.39652768 -5.0752414 -599.48377 0 56300 -599.48377 -599.48377 -0.082474894 -0.2826935 0.056017102 -0.020748284 -599.48377 0 56400 -599.48377 -599.48377 -0.44097991 -0.45878581 -0.40638953 -0.45776439 -599.48377 0 56475 -599.48377 -599.48377 -0.00012849378 0.0017809073 -0.0014361202 -0.00073026847 -599.48377 0 Loop time of 0.632062 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.483520504 -599.483769168 -599.483769168 Force two-norm initial, final = 0.547976 7.7918e-06 Force max component initial, final = 0.42534 3.01407e-06 Final line search alpha, max atom move = 1 3.01407e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48207 | 0.48207 | 0.48207 | 0.0 | 76.27 Neigh | 0.071107 | 0.071107 | 0.071107 | 0.0 | 11.25 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 3.81 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.06 Other | | 0.05438 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56475 -599.51542 -599.51542 -92.970477 121.84772 -155.50668 -245.25247 -599.51542 0 56500 -599.51563 -599.51563 6.833617 22.079147 10.108344 -11.68664 -599.51563 0 56600 -599.51566 -599.51566 -0.67006738 0.45959347 -1.1689928 -1.3008028 -599.51566 0 56700 -599.51566 -599.51566 0.098971624 1.7098821 -0.38480071 -1.0281665 -599.51566 0 56800 -599.51566 -599.51566 -0.0014191296 -0.0038952881 -0.0088180987 0.0084559981 -599.51566 0 56809 -599.51566 -599.51566 -0.017590827 0.016471514 -0.088431361 0.019187365 -599.51566 0 Loop time of 0.490616 on 1 procs for 334 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.515419831 -599.515657973 -599.515657973 Force two-norm initial, final = 0.544398 0.000156049 Force max component initial, final = 0.415087 0.000149668 Final line search alpha, max atom move = 1 0.000149668 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36903 | 0.36903 | 0.36903 | 0.0 | 75.22 Neigh | 0.061098 | 0.061098 | 0.061098 | 0.0 | 12.45 Comm | 0.018769 | 0.018769 | 0.018769 | 0.0 | 3.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.06 Other | | 0.04136 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56809 -599.54637 -599.54637 -90.114841 125.72043 -158.3622 -237.70275 -599.54637 0 56900 -599.54659 -599.54659 -1.3510031 -1.6509879 -1.1981264 -1.203895 -599.54659 0 57000 -599.54659 -599.54659 -0.056513114 -0.036082951 0.036795629 -0.17025202 -599.54659 0 57100 -599.5466 -599.5466 0.045057097 0.014054082 0.064179706 0.056937502 -599.5466 0 57169 -599.5466 -599.5466 0.002184838 0.0021249358 0.0022013366 0.0022282417 -599.5466 0 Loop time of 0.526126 on 1 procs for 360 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.546369864 -599.546595003 -599.546595003 Force two-norm initial, final = 0.538983 6.73617e-06 Force max component initial, final = 0.402296 3.77119e-06 Final line search alpha, max atom move = 1 3.77119e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40432 | 0.40432 | 0.40432 | 0.0 | 76.85 Neigh | 0.055768 | 0.055768 | 0.055768 | 0.0 | 10.60 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 3.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.06 Other | | 0.04575 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57169 -599.57619 -599.57619 -92.388406 116.03955 -163.69703 -229.50774 -599.57619 0 57200 -599.57638 -599.57638 0.59232574 0.90010093 -2.1761006 3.0529769 -599.57638 0 57300 -599.5764 -599.5764 0.53841118 2.2589947 -2.1008579 1.4570968 -599.5764 0 57400 -599.5764 -599.5764 -0.29156684 0.019784833 -0.30712592 -0.58735943 -599.5764 0 57500 -599.5764 -599.5764 0.011512415 -0.44833203 0.35688685 0.12598243 -599.5764 0 57600 -599.5764 -599.5764 0.10380688 0.20875538 0.042545146 0.060120116 -599.5764 0 57700 -599.5764 -599.5764 0.06705988 0.12620259 0.016687822 0.058289231 -599.5764 0 57777 -599.5764 -599.5764 -0.095257687 -0.10828618 -0.091858532 -0.085628351 -599.5764 0 Loop time of 0.835573 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.576186996 -599.576397577 -599.576397577 Force two-norm initial, final = 0.526285 0.000356298 Force max component initial, final = 0.388414 0.000183249 Final line search alpha, max atom move = 1 0.000183249 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67012 | 0.67012 | 0.67012 | 0.0 | 80.20 Neigh | 0.059988 | 0.059988 | 0.059988 | 0.0 | 7.18 Comm | 0.030581 | 0.030581 | 0.030581 | 0.0 | 3.66 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.06 Other | | 0.07423 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57777 -599.60465 -599.60465 -82.689856 133.14242 -163.18364 -218.02835 -599.60465 0 57800 -599.60482 -599.60482 0.061420908 -4.2745003 7.0255965 -2.5668335 -599.60482 0 57900 -599.60484 -599.60484 -0.91392691 0.91916049 -0.66142624 -2.999515 -599.60484 0 58000 -599.60484 -599.60484 0.89465429 0.565931 1.1235681 0.99446378 -599.60484 0 58100 -599.60484 -599.60484 -0.010020908 -0.01159127 0.035610006 -0.05408146 -599.60484 0 58200 -599.60484 -599.60484 0.02134423 0.022327133 0.061719066 -0.020013509 -599.60484 0 58300 -599.60484 -599.60484 0.0016178332 -0.00092799372 0.0031211032 0.0026603901 -599.60484 0 58400 -599.60484 -599.60484 1.511248e-05 2.8980659e-05 -4.6388385e-07 1.6820664e-05 -599.60484 0 58410 -599.60484 -599.60484 1.3096962e-05 -6.2799064e-05 5.1414599e-05 5.0675351e-05 -599.60484 0 Loop time of 0.86146 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.604647087 -599.604839272 -599.604839272 Force two-norm initial, final = 0.52243 2.51529e-07 Force max component initial, final = 0.368974 1.06269e-07 Final line search alpha, max atom move = 1 1.06269e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69834 | 0.69834 | 0.69834 | 0.0 | 81.06 Neigh | 0.054249 | 0.054249 | 0.054249 | 0.0 | 6.30 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 3.62 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.07699 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58410 -599.6315 -599.6315 -77.864538 137.00158 -165.05464 -205.54056 -599.6315 0 58500 -599.63167 -599.63167 -7.249876 -20.014236 0.14142654 -1.8768189 -599.63167 0 58600 -599.63168 -599.63168 0.57324634 0.49679027 0.64973748 0.57321126 -599.63168 0 58700 -599.63168 -599.63168 -0.0034235988 -0.44875401 -0.080324724 0.51880794 -599.63168 0 58800 -599.63168 -599.63168 -0.38799306 -0.75306135 -0.3203144 -0.090603444 -599.63168 0 58900 -599.63168 -599.63168 -0.0038037777 -0.048422889 -0.0017379532 0.038749509 -599.63168 0 59000 -599.63168 -599.63168 9.7880026e-05 0.00010492509 0.0001035561 8.5158893e-05 -599.63168 0 59100 -599.63168 -599.63168 1.0608305e-07 9.6135582e-07 -1.9959744e-07 -4.4350923e-07 -599.63168 0 59197 -599.63168 -599.63168 -7.0454543e-08 5.1258478e-08 -5.454329e-07 2.8281079e-07 -599.63168 0 Loop time of 1.10133 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.631504606 -599.631677358 -599.631677358 Force two-norm initial, final = 0.511322 1.05494e-09 Force max component initial, final = 0.347831 9.23026e-10 Final line search alpha, max atom move = 1 9.23026e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89008 | 0.89008 | 0.89008 | 0.0 | 80.82 Neigh | 0.069631 | 0.069631 | 0.069631 | 0.0 | 6.32 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 3.62 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.1009 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59197 -599.65653 -599.65653 -72.470163 140.68205 -166.70304 -191.38949 -599.65653 0 59200 -599.65655 -599.65655 8.8612414 -56.287627 66.130282 16.741069 -599.65655 0 59300 -599.65668 -599.65668 -9.8794947 -0.095851027 -15.678228 -13.864405 -599.65668 0 59400 -599.65668 -599.65668 -0.085174999 0.045466666 -0.19894365 -0.10204801 -599.65668 0 59500 -599.65668 -599.65668 -0.151294 -0.15742347 0.22698295 -0.52344148 -599.65668 0 59600 -599.65668 -599.65668 -0.067439069 -0.081066923 -0.084545629 -0.036704656 -599.65668 0 59629 -599.65668 -599.65668 0.000261412 -0.0022316818 -0.0052152816 0.0082311994 -599.65668 0 Loop time of 0.603788 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.656525961 -599.656677749 -599.656677749 Force two-norm initial, final = 0.4987 6.15281e-05 Force max component initial, final = 0.323874 1.39292e-05 Final line search alpha, max atom move = 1 1.39292e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47478 | 0.47478 | 0.47478 | 0.0 | 78.63 Neigh | 0.054359 | 0.054359 | 0.054359 | 0.0 | 9.00 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 3.64 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.05216 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59629 -599.67947 -599.67947 -66.394501 144.268 -168.019 -175.4325 -599.67947 0 59700 -599.6796 -599.6796 -0.27483528 -1.1687606 1.9996464 -1.6553917 -599.6796 0 59800 -599.6796 -599.6796 0.52569587 0.60854881 0.56259738 0.40594143 -599.6796 0 59900 -599.6796 -599.6796 0.4127185 0.22895623 0.23907751 0.77012176 -599.6796 0 60000 -599.6796 -599.6796 -0.016853077 -0.027058971 -0.020987999 -0.002512262 -599.6796 0 60100 -599.6796 -599.6796 -0.11027478 0.013862766 -0.21557948 -0.12910764 -599.6796 0 60200 -599.6796 -599.6796 -0.0091420109 -0.029261641 -0.0014069717 0.0032425801 -599.6796 0 60300 -599.6796 -599.6796 -0.00034771414 -8.2336426e-05 -0.00065265876 -0.00030814722 -599.6796 0 60400 -599.6796 -599.6796 3.1706068e-06 2.7674936e-06 2.8261037e-06 3.9182233e-06 -599.6796 0 60491 -599.6796 -599.6796 1.7804075e-09 -3.5403845e-10 -1.4884124e-09 7.1836734e-09 -599.6796 0 Loop time of 1.15536 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.679470508 -599.679600356 -599.679600356 Force two-norm initial, final = 0.484688 2.09358e-11 Force max component initial, final = 0.296864 1.21562e-11 Final line search alpha, max atom move = 1 1.21562e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95762 | 0.95762 | 0.95762 | 0.0 | 82.88 Neigh | 0.049167 | 0.049167 | 0.049167 | 0.0 | 4.26 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 3.52 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.07 Other | | 0.107 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60491 -599.70009 -599.70009 -59.627084 147.74304 -168.96574 -157.65856 -599.70009 0 60500 -599.70017 -599.70017 9.0030442 6.8571658 15.495949 4.6560182 -599.70017 0 60600 -599.7002 -599.7002 -0.21618297 0.52545505 2.3293236 -3.5033276 -599.7002 0 60700 -599.7002 -599.7002 -0.054032321 -0.14436897 0.10695593 -0.12468392 -599.7002 0 60800 -599.7002 -599.7002 0.0188728 0.054074364 -0.047688939 0.050232975 -599.7002 0 60900 -599.7002 -599.7002 0.018351156 0.01298815 0.025553916 0.016511402 -599.7002 0 61000 -599.7002 -599.7002 0.00015427959 0.0001266737 0.00017470444 0.00016146062 -599.7002 0 61100 -599.7002 -599.7002 1.2633722e-05 3.9578335e-05 -1.5489877e-05 1.3812707e-05 -599.7002 0 61200 -599.7002 -599.7002 3.3683446e-07 4.7071772e-07 2.4737171e-07 2.9241396e-07 -599.7002 0 61242 -599.7002 -599.7002 -6.7342243e-08 -8.087354e-08 -8.1724597e-09 -1.1298073e-07 -599.7002 0 Loop time of 1.01255 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.700093531 -599.700200989 -599.700200989 Force two-norm initial, final = 0.469641 2.53654e-10 Force max component initial, final = 0.285914 1.91181e-10 Final line search alpha, max atom move = 1 1.91181e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8331 | 0.8331 | 0.8331 | 0.0 | 82.28 Neigh | 0.050427 | 0.050427 | 0.050427 | 0.0 | 4.98 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 3.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.07 Other | | 0.09245 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61242 -599.71815 -599.71815 -52.161316 151.07388 -169.53768 -138.02015 -599.71815 0 61300 -599.71823 -599.71823 -9.4349814 -2.7074731 -1.4732873 -24.124184 -599.71823 0 61400 -599.71823 -599.71823 -0.50274115 -0.98647906 -0.035755156 -0.48598924 -599.71823 0 61500 -599.71823 -599.71823 0.0036391305 0.012567117 0.016007638 -0.017657363 -599.71823 0 61600 -599.71823 -599.71823 -0.00045776533 -0.029662745 0.066074945 -0.037785496 -599.71823 0 61700 -599.71823 -599.71823 -0.00013103986 0.00036406455 -0.00072771397 -2.9470167e-05 -599.71823 0 61800 -599.71823 -599.71823 6.773894e-08 8.4613736e-08 1.159585e-07 2.6445845e-09 -599.71823 0 61900 -599.71823 -599.71823 -1.3397149e-07 -9.4874296e-08 -1.9943404e-07 -1.0760611e-07 -599.71823 0 61962 -599.71823 -599.71823 -4.0466963e-09 -7.1703244e-10 -9.7404128e-09 -1.6826438e-09 -599.71823 0 Loop time of 0.971163 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.718148182 -599.718233624 -599.718233624 Force two-norm initial, final = 0.454022 1.93934e-11 Force max component initial, final = 0.286876 1.64822e-11 Final line search alpha, max atom move = 1 1.64822e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79484 | 0.79484 | 0.79484 | 0.0 | 81.84 Neigh | 0.05296 | 0.05296 | 0.05296 | 0.0 | 5.45 Comm | 0.03445 | 0.03445 | 0.03445 | 0.0 | 3.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.07 Other | | 0.08809 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61962 -599.73339 -599.73339 -43.998841 154.23477 -169.71119 -116.5201 -599.73339 0 62000 -599.73345 -599.73345 5.3735245 13.112478 0.35865521 2.6494399 -599.73345 0 62100 -599.73345 -599.73345 0.056307565 0.071346967 0.18194728 -0.084371553 -599.73345 0 62200 -599.73345 -599.73345 -0.16496761 -0.0044186428 -0.30708584 -0.18339834 -599.73345 0 62300 -599.73345 -599.73345 -0.00035149005 -0.00101209 0.0023498681 -0.0023922482 -599.73345 0 62366 -599.73345 -599.73345 1.444786e-05 1.3614446e-05 1.3610763e-05 1.6118372e-05 -599.73345 0 Loop time of 0.549659 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.733388384 -599.733453002 -599.733453002 Force two-norm initial, final = 0.438476 4.47047e-08 Force max component initial, final = 0.287165 2.72737e-08 Final line search alpha, max atom move = 1 2.72737e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44563 | 0.44563 | 0.44563 | 0.0 | 81.07 Neigh | 0.034798 | 0.034798 | 0.034798 | 0.0 | 6.33 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 3.54 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.07 Other | | 0.04928 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62366 -599.74557 -599.74557 -35.148702 157.19561 -169.47007 -93.171647 -599.74557 0 62400 -599.74561 -599.74561 0.36017432 -5.834427 -5.4532015 12.368151 -599.74561 0 62500 -599.74562 -599.74562 0.044303266 -0.85061979 1.2919769 -0.30844734 -599.74562 0 62600 -599.74562 -599.74562 -0.110323 -0.04922762 -0.64038488 0.3586435 -599.74562 0 62700 -599.74562 -599.74562 -0.11137338 -0.033765101 0.1041723 -0.40452733 -599.74562 0 62800 -599.74562 -599.74562 -0.01076392 -0.027897086 0.033932872 -0.038327545 -599.74562 0 62900 -599.74562 -599.74562 -0.0057516018 -0.024314238 0.032317923 -0.02525849 -599.74562 0 63000 -599.74562 -599.74562 -0.002599196 -0.001054001 -0.0022815684 -0.0044620185 -599.74562 0 63100 -599.74562 -599.74562 0.0019487375 0.0030683487 0.00089758975 0.001880274 -599.74562 0 63200 -599.74562 -599.74562 -5.3107726e-07 1.1526909e-07 -1.2980606e-07 -1.5786948e-06 -599.74562 0 63225 -599.74562 -599.74562 2.408967e-09 -1.8895186e-08 1.2692625e-09 2.4852824e-08 -599.74562 0 Loop time of 1.14702 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.745571623 -599.745617556 -599.745617556 Force two-norm initial, final = 0.423828 7.16424e-11 Force max component initial, final = 0.286752 4.20524e-11 Final line search alpha, max atom move = 1 4.20524e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.969 | 0.969 | 0.969 | 0.0 | 84.48 Neigh | 0.028439 | 0.028439 | 0.028439 | 0.0 | 2.48 Comm | 0.039658 | 0.039658 | 0.039658 | 0.0 | 3.46 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1089 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63225 -599.75446 -599.75446 -25.628556 159.92463 -168.80122 -68.009072 -599.75446 0 63300 -599.75449 -599.75449 -0.2872151 1.527973 -0.31279161 -2.0768267 -599.75449 0 63400 -599.75449 -599.75449 -0.078001396 -0.15722966 0.0149918 -0.091766327 -599.75449 0 63500 -599.75449 -599.75449 0.0037671843 0.001280271 0.0098589722 0.00016230967 -599.75449 0 63600 -599.75449 -599.75449 3.5788031e-05 -0.0015033942 0.0016656596 -5.4901279e-05 -599.75449 0 63700 -599.75449 -599.75449 -1.2339664e-07 -2.1780529e-07 -6.587147e-08 -8.6513152e-08 -599.75449 0 63765 -599.75449 -599.75449 2.8100138e-10 4.9991998e-09 -1.3722891e-08 9.5666957e-09 -599.75449 0 Loop time of 0.726844 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.754462203 -599.754492621 -599.754492621 Force two-norm initial, final = 0.4111 3.49996e-11 Force max component initial, final = 0.285617 2.32204e-11 Final line search alpha, max atom move = 1 2.32204e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58804 | 0.58804 | 0.58804 | 0.0 | 80.90 Neigh | 0.047722 | 0.047722 | 0.047722 | 0.0 | 6.57 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 3.57 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.06459 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63765 -599.75983 -599.75983 -15.465196 162.38895 -167.69513 -41.089399 -599.75983 0 63800 -599.75985 -599.75985 0.59768927 0.46243497 0.52355698 0.80707588 -599.75985 0 63900 -599.75985 -599.75985 0.28080792 0.075049429 0.47644801 0.29092631 -599.75985 0 64000 -599.75985 -599.75985 0.39127399 0.16819513 0.351349 0.65427782 -599.75985 0 64023 -599.75985 -599.75985 -0.006900291 0.0087447489 -0.01626042 -0.013185202 -599.75985 0 Loop time of 0.344643 on 1 procs for 258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.75983472 -599.759853877 -599.759853877 Force two-norm initial, final = 0.401485 8.86346e-05 Force max component initial, final = 0.283743 2.7514e-05 Final line search alpha, max atom move = 1 2.7514e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28114 | 0.28114 | 0.28114 | 0.0 | 81.57 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 5.84 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 3.58 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.07 Other | | 0.03074 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64023 -599.76148 -599.76148 -4.7020229 164.56174 -166.16078 -12.507024 -599.76148 0 64100 -599.76149 -599.76149 0.35538754 0.38564105 0.52336919 0.15715237 -599.76149 0 64200 -599.76149 -599.76149 0.0046805585 0.024667968 -0.18129499 0.1706687 -599.76149 0 64300 -599.76149 -599.76149 0.0045044783 -0.0085318262 -0.00014337011 0.022188631 -599.76149 0 64400 -599.76149 -599.76149 0.00024678188 0.00019452208 0.0001834168 0.00036240674 -599.76149 0 64500 -599.76149 -599.76149 6.7063661e-07 -1.9670687e-06 -4.8708375e-06 8.849816e-06 -599.76149 0 64564 -599.76149 -599.76149 4.9149184e-07 -4.0692885e-06 1.5419752e-06 4.0017888e-06 -599.76149 0 Loop time of 0.684428 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.761477661 -599.761490946 -599.761490946 Force two-norm initial, final = 0.396298 1.2089e-08 Force max component initial, final = 0.281145 6.88494e-09 Final line search alpha, max atom move = 1 6.88494e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5922 | 0.5922 | 0.5922 | 0.0 | 86.52 Neigh | 0.003469 | 0.003469 | 0.003469 | 0.0 | 0.51 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 3.39 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.07 Other | | 0.065 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64564 -599.75956 -599.75956 5.6057106 -164.51755 166.443 14.891683 -599.75956 0 64600 -599.75957 -599.75957 0.47177181 0.74912155 0.34287104 0.32332284 -599.75957 0 64700 -599.75957 -599.75957 1.9974347e-05 -1.6916898e-05 -2.5323701e-05 0.00010216364 -599.75957 0 64728 -599.75957 -599.75957 -1.2150861e-06 2.5509694e-06 3.1918321e-06 -9.3880596e-06 -599.75957 0 Loop time of 0.209285 on 1 procs for 164 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.759555703 -599.759569215 -599.759569215 Force two-norm initial, final = 0.396836 2.41661e-08 Force max component initial, final = 0.281622 1.58846e-08 Final line search alpha, max atom move = 1 1.58846e-08 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17899 | 0.17899 | 0.17899 | 0.0 | 85.52 Neigh | 0.0034988 | 0.0034988 | 0.0034988 | 0.0 | 1.67 Comm | 0.0071483 | 0.0071483 | 0.0071483 | 0.0 | 3.42 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.07 Other | | 0.01946 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64728 -599.75392 -599.75392 16.362828 -162.59887 168.25391 43.43344 -599.75392 0 64800 -599.75394 -599.75394 1.6125875 0.92228127 1.2276743 2.6878068 -599.75394 0 64900 -599.75394 -599.75394 -0.12495766 -0.20181604 -0.10595497 -0.067101979 -599.75394 0 65000 -599.75394 -599.75394 -0.000844255 -0.001945993 -0.0015300819 0.00094330995 -599.75394 0 65100 -599.75394 -599.75394 -1.7703338e-05 -1.7270083e-05 -1.7881372e-05 -1.7958559e-05 -599.75394 0 65191 -599.75394 -599.75394 -1.5021402e-08 -2.3906962e-08 -2.0739708e-08 -4.1753663e-10 -599.75394 0 Loop time of 0.602099 on 1 procs for 463 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.753921472 -599.753941368 -599.753941368 Force two-norm initial, final = 0.403151 6.01122e-11 Force max component initial, final = 0.284687 4.04528e-11 Final line search alpha, max atom move = 1 4.04528e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50435 | 0.50435 | 0.50435 | 0.0 | 83.76 Neigh | 0.021093 | 0.021093 | 0.021093 | 0.0 | 3.50 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 3.48 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.07 Other | | 0.05521 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65191 -599.74479 -599.74479 26.538945 -160.35882 169.60971 70.365939 -599.74479 0 65200 -599.74481 -599.74481 2.8777225 3.4191294 1.4435667 3.7704714 -599.74481 0 65300 -599.74482 -599.74482 -0.70706449 -0.34324394 -1.5771457 -0.20080381 -599.74482 0 65400 -599.74482 -599.74482 0.064643527 -0.004697689 0.22579113 -0.027162861 -599.74482 0 65500 -599.74482 -599.74482 0.0059981679 -0.011547158 0.025173726 0.0043679348 -599.74482 0 65600 -599.74482 -599.74482 9.8795523e-07 -5.250744e-06 -4.3204663e-06 1.2535076e-05 -599.74482 0 65700 -599.74482 -599.74482 2.6941961e-07 5.3009471e-07 -5.5166519e-08 3.3333064e-07 -599.74482 0 65740 -599.74482 -599.74482 -1.790158e-08 -2.1931988e-08 -2.1323558e-08 -1.0449196e-08 -599.74482 0 Loop time of 0.761583 on 1 procs for 549 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.744787325 -599.744818905 -599.744818905 Force two-norm initial, final = 0.413745 7.07663e-11 Force max component initial, final = 0.286983 3.71114e-11 Final line search alpha, max atom move = 1 3.71114e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62239 | 0.62239 | 0.62239 | 0.0 | 81.72 Neigh | 0.040722 | 0.040722 | 0.040722 | 0.0 | 5.35 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 3.55 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.07 Other | | 0.07076 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65740 -599.73238 -599.73238 36.092383 -157.82986 170.51251 95.594501 -599.73238 0 65800 -599.73242 -599.73242 1.227782 -0.42265135 2.2534422 1.8525553 -599.73242 0 65900 -599.73243 -599.73243 -4.5752836 -8.6870467 -2.1844904 -2.8543136 -599.73243 0 66000 -599.73243 -599.73243 0.0020797097 0.035079844 -0.0083883652 -0.02045235 -599.73243 0 66100 -599.73243 -599.73243 -0.025551341 -0.057665579 -0.021522609 0.0025341652 -599.73243 0 66200 -599.73243 -599.73243 3.1136349e-06 -5.2499576e-06 2.1508252e-06 1.2440037e-05 -599.73243 0 66297 -599.73243 -599.73243 2.4796186e-08 6.9677423e-08 5.0686955e-08 -4.597582e-08 -599.73243 0 Loop time of 0.752414 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.732379506 -599.732426972 -599.732426972 Force two-norm initial, final = 0.427341 1.96833e-10 Force max component initial, final = 0.288513 1.17903e-10 Final line search alpha, max atom move = 1 1.17903e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61662 | 0.61662 | 0.61662 | 0.0 | 81.95 Neigh | 0.040015 | 0.040015 | 0.040015 | 0.0 | 5.32 Comm | 0.026857 | 0.026857 | 0.026857 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.06827 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66297 -599.71693 -599.71693 44.991252 -155.04442 170.96912 119.04905 -599.71693 0 66300 -599.71695 -599.71695 14.011602 -7.0361712 13.61608 35.454896 -599.71695 0 66400 -599.717 -599.717 -1.2441876 0.35833898 -2.7103805 -1.3805213 -599.717 0 66500 -599.717 -599.717 0.12957749 -0.2800355 0.5669647 0.10180328 -599.717 0 66600 -599.717 -599.717 -0.0062817722 -0.0088624446 -0.0067758264 -0.0032070456 -599.717 0 66643 -599.717 -599.717 0.00038354565 -0.0029646112 0.0035861813 0.00052906689 -599.717 0 Loop time of 0.477077 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.716934303 -599.717000778 -599.717000778 Force two-norm initial, final = 0.442758 7.9821e-06 Force max component initial, final = 0.289289 6.06786e-06 Final line search alpha, max atom move = 1 6.06786e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38291 | 0.38291 | 0.38291 | 0.0 | 80.26 Neigh | 0.034547 | 0.034547 | 0.034547 | 0.0 | 7.24 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 3.57 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.07 Other | | 0.04217 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66643 -599.69869 -599.69869 53.213518 -152.03728 170.99424 140.6836 -599.69869 0 66700 -599.69878 -599.69878 -7.089702 -0.84022488 -7.2447369 -13.184144 -599.69878 0 66800 -599.69878 -599.69878 0.094261965 -0.015727731 1.9496097 -1.6510961 -599.69878 0 66900 -599.69878 -599.69878 0.011496981 0.020816635 -0.0013449274 0.015019235 -599.69878 0 67000 -599.69878 -599.69878 1.8470756e-05 -0.00065051968 0.000460308 0.00024562395 -599.69878 0 67100 -599.69878 -599.69878 7.5210761e-07 6.7891434e-07 8.1234791e-07 7.6506059e-07 -599.69878 0 67182 -599.69878 -599.69878 1.9362612e-08 2.5354676e-08 1.9523272e-08 1.3209887e-08 -599.69878 0 Loop time of 0.778036 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.698694586 -599.698782171 -599.698782171 Force two-norm initial, final = 0.458992 8.29797e-11 Force max component initial, final = 0.289336 4.29049e-11 Final line search alpha, max atom move = 1 4.29049e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62273 | 0.62273 | 0.62273 | 0.0 | 80.04 Neigh | 0.054253 | 0.054253 | 0.054253 | 0.0 | 6.97 Comm | 0.028956 | 0.028956 | 0.028956 | 0.0 | 3.72 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.07144 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67182 -599.67791 -599.67791 60.74449 -148.83004 170.59164 160.47187 -599.67791 0 67200 -599.678 -599.678 -30.858145 17.232693 -50.732794 -59.074333 -599.678 0 67300 -599.67802 -599.67802 -0.36270891 -0.71383975 0.23225695 -0.60654392 -599.67802 0 67400 -599.67802 -599.67802 -0.047033595 -0.181072 -0.037553181 0.077524394 -599.67802 0 67500 -599.67802 -599.67802 0.11500786 0.19691292 0.083119677 0.064990994 -599.67802 0 67600 -599.67802 -599.67802 0.0065219569 0.0048355869 0.0071486691 0.0075816145 -599.67802 0 67700 -599.67802 -599.67802 2.4481633e-05 2.1673741e-05 4.1839606e-05 9.9315528e-06 -599.67802 0 67739 -599.67802 -599.67802 -6.9067348e-06 -5.3114902e-06 -9.3848159e-06 -6.0238981e-06 -599.67802 0 Loop time of 0.824296 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.677906614 -599.678016455 -599.678016455 Force two-norm initial, final = 0.475203 2.19923e-08 Force max component initial, final = 0.28866 1.58799e-08 Final line search alpha, max atom move = 1 1.58799e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66165 | 0.66165 | 0.66165 | 0.0 | 80.27 Neigh | 0.053317 | 0.053317 | 0.053317 | 0.0 | 6.47 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 3.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.07 Other | | 0.07785 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67739 -599.65482 -599.65482 67.580054 -145.46075 169.78989 178.41103 -599.65482 0 67800 -599.65495 -599.65495 -1.0558982 -0.17585168 -0.97193131 -2.0199115 -599.65495 0 67900 -599.65495 -599.65495 0.33383607 -0.32250529 0.66637591 0.6576376 -599.65495 0 68000 -599.65495 -599.65495 0.031212127 0.040924565 0.03019592 0.022515896 -599.65495 0 68090 -599.65495 -599.65495 0.015202671 0.011536783 0.013311528 0.020759701 -599.65495 0 Loop time of 0.484187 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.654817076 -599.654949482 -599.654949482 Force two-norm initial, final = 0.490779 7.42577e-05 Force max component initial, final = 0.301898 3.51282e-05 Final line search alpha, max atom move = 1 3.51282e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3845 | 0.3845 | 0.3845 | 0.0 | 79.41 Neigh | 0.038518 | 0.038518 | 0.038518 | 0.0 | 7.96 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 3.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.06 Other | | 0.04266 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68090 -599.62967 -599.62967 73.736868 -141.94145 168.61807 194.53399 -599.62967 0 68100 -599.62978 -599.62978 -15.450999 -24.632642 7.469413 -29.189769 -599.62978 0 68200 -599.62983 -599.62983 0.99596665 0.29961008 1.9158984 0.77239147 -599.62983 0 68300 -599.62983 -599.62983 -0.00065096831 0.0025791945 -0.001435703 -0.0030963964 -599.62983 0 68305 -599.62983 -599.62983 0.0004152715 0.00086475711 -0.00033245695 0.00071351434 -599.62983 0 Loop time of 0.35099 on 1 procs for 215 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.629670643 -599.62982509 -599.62982509 Force two-norm initial, final = 0.505262 2.11321e-06 Force max component initial, final = 0.329188 1.46343e-06 Final line search alpha, max atom move = 1 1.46343e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24227 | 0.24227 | 0.24227 | 0.0 | 69.02 Neigh | 0.065796 | 0.065796 | 0.065796 | 0.0 | 18.75 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 4.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.06 Other | | 0.02776 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68305 -599.60271 -599.60271 79.179103 -138.3327 167.0598 208.8102 -599.60271 0 68400 -599.60288 -599.60288 0.75556457 0.64898335 0.64686398 0.97084637 -599.60288 0 68500 -599.60288 -599.60288 -0.10300076 0.29942883 -0.50543195 -0.10299915 -599.60288 0 68600 -599.60288 -599.60288 -0.029357002 -0.2234459 0.12075358 0.014621315 -599.60288 0 68700 -599.60288 -599.60288 0.0092073598 0.016063819 0.065135908 -0.053577647 -599.60288 0 68800 -599.60288 -599.60288 0.00033548966 -0.00075211537 -0.00049147926 0.0022500636 -599.60288 0 68900 -599.60288 -599.60288 -2.107182e-05 5.5598573e-05 -3.9783709e-05 -7.9030324e-05 -599.60288 0 69000 -599.60288 -599.60288 -2.9320752e-07 -4.2319193e-06 -2.388431e-06 5.7407277e-06 -599.60288 0 69100 -599.60288 -599.60288 -5.9885559e-07 1.3295417e-10 -1.1189032e-06 -6.7779648e-07 -599.60288 0 69155 -599.60288 -599.60288 -2.5129127e-08 -2.109669e-08 -4.4978369e-08 -9.3123229e-09 -599.60288 0 Loop time of 1.13949 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.602707223 -599.60288286 -599.60288286 Force two-norm initial, final = 0.518244 9.38587e-11 Force max component initial, final = 0.353355 7.61134e-11 Final line search alpha, max atom move = 1 7.61134e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94504 | 0.94504 | 0.94504 | 0.0 | 82.94 Neigh | 0.046993 | 0.046993 | 0.046993 | 0.0 | 4.12 Comm | 0.041405 | 0.041405 | 0.041405 | 0.0 | 3.63 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.07 Other | | 0.1051 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69155 -599.57416 -599.57416 83.96447 -134.62368 165.17708 221.34002 -599.57416 0 69200 -599.57435 -599.57435 -3.3374261 -4.9597176 -2.8506678 -2.2018928 -599.57435 0 69300 -599.57436 -599.57436 0.59810556 1.5482863 0.5074447 -0.26141433 -599.57436 0 69400 -599.57436 -599.57436 0.14690062 0.074513495 -0.051633879 0.41782226 -599.57436 0 69500 -599.57436 -599.57436 0.23010091 -0.0050675143 0.23023929 0.46513096 -599.57436 0 69600 -599.57436 -599.57436 2.7411457e-05 -0.00023831025 -0.0013018345 0.0016223791 -599.57436 0 69609 -599.57436 -599.57436 -0.0016196237 -0.0028332443 0.0034955708 -0.0055211976 -599.57436 0 Loop time of 0.686148 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.574161064 -599.574356246 -599.574356246 Force two-norm initial, final = 0.529555 1.21591e-05 Force max component initial, final = 0.374569 9.34331e-06 Final line search alpha, max atom move = 1 9.34331e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53355 | 0.53355 | 0.53355 | 0.0 | 77.76 Neigh | 0.064054 | 0.064054 | 0.064054 | 0.0 | 9.34 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 3.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.06202 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69609 -599.54428 -599.54428 93.805903 -117.44825 165.85229 233.01367 -599.54428 0 69700 -599.54449 -599.54449 4.6935271 4.98083 -1.3287818 10.428533 -599.54449 0 69800 -599.54449 -599.54449 0.0016670719 0.0028251911 0.0012484376 0.00092758692 -599.54449 0 69869 -599.54449 -599.54449 -6.9764683e-05 0.00013424304 -0.00037243389 2.8896793e-05 -599.54449 0 Loop time of 0.383769 on 1 procs for 260 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.544276641 -599.544490263 -599.544490263 Force two-norm initial, final = 0.533804 6.81222e-07 Force max component initial, final = 0.394335 6.30283e-07 Final line search alpha, max atom move = 1 6.30283e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28739 | 0.28739 | 0.28739 | 0.0 | 74.89 Neigh | 0.049 | 0.049 | 0.049 | 0.0 | 12.77 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 3.89 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.06 Other | | 0.03214 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69869 -599.51328 -599.51328 91.552119 -127.10777 160.45279 241.31134 -599.51328 0 69900 -599.51348 -599.51348 -5.912464 -6.3943907 -0.99351624 -10.349485 -599.51348 0 70000 -599.5135 -599.5135 1.9791441 1.3923855 3.3008423 1.2442046 -599.5135 0 70100 -599.5135 -599.5135 0.0016568049 0.063256276 -0.0057106575 -0.052575203 -599.5135 0 70200 -599.5135 -599.5135 0.0017490286 0.048002878 -0.0077223317 -0.035033461 -599.5135 0 70203 -599.5135 -599.5135 0.0092790538 0.034710455 -0.0035478513 -0.0033254419 -599.5135 0 Loop time of 0.523115 on 1 procs for 334 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.513276283 -599.513504451 -599.513504451 Force two-norm initial, final = 0.546571 7.3875e-05 Force max component initial, final = 0.408391 5.87474e-05 Final line search alpha, max atom move = 1 5.87474e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36453 | 0.36453 | 0.36453 | 0.0 | 69.69 Neigh | 0.09644 | 0.09644 | 0.09644 | 0.0 | 18.44 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 4.06 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Other | | 0.04056 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52260 ave 52260 max 52260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52260 Ave neighs/atom = 450.517 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70203 -599.48137 -599.48137 100.15829 -114.10163 158.01473 256.56179 -599.48137 0 70300 -599.48161 -599.48161 -2.1646181 8.3861162 -7.5838951 -7.2960754 -599.48161 0 70400 -599.48162 -599.48162 -0.0048904817 0.013479624 0.033719404 -0.061870473 -599.48162 0 70500 -599.48162 -599.48162 -0.017939422 -0.027650697 -0.016022889 -0.01014468 -599.48162 0 70600 -599.48162 -599.48162 -3.0041123e-05 -1.4299387e-05 -4.9907184e-05 -2.5916798e-05 -599.48162 0 70680 -599.48162 -599.48162 6.2611844e-09 1.6099998e-08 4.7390786e-09 -2.0555231e-09 -599.48162 0 Loop time of 0.692344 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.481371183 -599.481616768 -599.481616768 Force two-norm initial, final = 0.556925 4.96311e-11 Force max component initial, final = 0.434215 2.72501e-11 Final line search alpha, max atom move = 1 2.72501e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53003 | 0.53003 | 0.53003 | 0.0 | 76.56 Neigh | 0.075921 | 0.075921 | 0.075921 | 0.0 | 10.97 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 3.82 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.06 Other | | 0.05944 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70680 -599.44874 -599.44874 96.724026 -119.38215 154.67824 254.87599 -599.44874 0 70700 -599.44896 -599.44896 -6.9884605 -6.9273727 -8.9549792 -5.0830296 -599.44896 0 70800 -599.44899 -599.44899 -1.4919056 -0.93677634 0.18012517 -3.7190657 -599.44899 0 70891 -599.449 -599.449 0.11787351 0.20961146 -0.14184967 0.28585876 -599.449 0 Loop time of 0.312858 on 1 procs for 211 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.448743789 -599.448995327 -599.448995327 Force two-norm initial, final = 0.555625 0.000690408 Force max component initial, final = 0.431377 0.00048381 Final line search alpha, max atom move = 1 0.00048381 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22793 | 0.22793 | 0.22793 | 0.0 | 72.86 Neigh | 0.047412 | 0.047412 | 0.047412 | 0.0 | 15.15 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 3.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.06 Other | | 0.02498 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70891 -599.41556 -599.41556 98.619782 -115.2824 151.32596 259.81579 -599.41556 0 70900 -599.41574 -599.41574 -70.722209 -64.64033 -41.88809 -105.63821 -599.41574 0 71000 -599.41582 -599.41582 -1.8046598 -4.2810078 -2.0854769 0.95250534 -599.41582 0 71100 -599.41582 -599.41582 -0.066726265 0.025188173 -0.10933278 -0.11603419 -599.41582 0 71200 -599.41582 -599.41582 -0.079256592 -0.24376704 0.035225017 -0.029227751 -599.41582 0 71237 -599.41582 -599.41582 0.060476348 0.054214428 0.073715354 0.053499262 -599.41582 0 Loop time of 0.495331 on 1 procs for 346 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.415560976 -599.415821057 -599.415821057 Force two-norm initial, final = 0.557491 0.000192466 Force max component initial, final = 0.439752 0.000124769 Final line search alpha, max atom move = 1 0.000124769 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39082 | 0.39082 | 0.39082 | 0.0 | 78.90 Neigh | 0.040714 | 0.040714 | 0.040714 | 0.0 | 8.22 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 3.78 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.04468 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52252 Ave neighs/atom = 450.448 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71237 -599.38202 -599.38202 105.53403 -105.82691 156.10775 266.32126 -599.38202 0 71300 -599.38228 -599.38228 -5.2834589 -7.3295356 -4.5164096 -4.0044315 -599.38228 0 71400 -599.38229 -599.38229 -0.18537555 -0.18018022 0.5481505 -0.92409692 -599.38229 0 71500 -599.38229 -599.38229 0.0049887587 0.033085404 -0.014520128 -0.0035989999 -599.38229 0 71600 -599.38229 -599.38229 0.0013036875 0.0013323753 0.0014237392 0.001154948 -599.38229 0 71672 -599.38229 -599.38229 4.412264e-07 3.2007331e-07 -8.8084611e-07 1.884452e-06 -599.38229 0 Loop time of 0.634993 on 1 procs for 435 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.382017112 -599.38228554 -599.38228554 Force two-norm initial, final = 0.565019 5.52216e-09 Force max component initial, final = 0.450779 3.18963e-09 Final line search alpha, max atom move = 1 3.18963e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50427 | 0.50427 | 0.50427 | 0.0 | 79.41 Neigh | 0.048192 | 0.048192 | 0.048192 | 0.0 | 7.59 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 3.75 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.06 Other | | 0.05823 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71672 -599.34828 -599.34828 100.4901 -107.72086 144.39207 264.79909 -599.34828 0 71700 -599.34853 -599.34853 3.3138592 11.89841 -5.0193535 3.0625212 -599.34853 0 71800 -599.34855 -599.34855 5.7149806 3.7672292 6.6293569 6.7483559 -599.34855 0 71900 -599.34855 -599.34855 0.030348403 0.015679365 -0.031835209 0.10720105 -599.34855 0 72000 -599.34855 -599.34855 0.017423934 0.030334125 0.0075440562 0.014393621 -599.34855 0 72034 -599.34855 -599.34855 0.00049093244 -0.014360372 0.0019432909 0.013889878 -599.34855 0 Loop time of 0.550888 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.348280381 -599.348551076 -599.348551076 Force two-norm initial, final = 0.555078 4.79767e-05 Force max component initial, final = 0.44822 2.43091e-05 Final line search alpha, max atom move = 1 2.43091e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4057 | 0.4057 | 0.4057 | 0.0 | 73.64 Neigh | 0.077513 | 0.077513 | 0.077513 | 0.0 | 14.07 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 3.94 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.06 Other | | 0.04556 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 450.586 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72034 -599.31451 -599.31451 100.76444 -103.86006 140.59409 265.55929 -599.31451 0 72100 -599.31477 -599.31477 -6.0632943 -12.45225 1.0881557 -6.8257892 -599.31477 0 72200 -599.31478 -599.31478 0.013094468 0.023341041 0.032653494 -0.01671113 -599.31478 0 72300 -599.31478 -599.31478 0.014952166 0.010694647 0.056835457 -0.022673604 -599.31478 0 72395 -599.31478 -599.31478 -0.00025352738 0.0026036171 0.0020598381 -0.0054240374 -599.31478 0 Loop time of 0.536913 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.314511122 -599.314779539 -599.314779539 Force two-norm initial, final = 0.551266 1.09522e-05 Force max component initial, final = 0.449523 9.18141e-06 Final line search alpha, max atom move = 1 9.18141e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40753 | 0.40753 | 0.40753 | 0.0 | 75.90 Neigh | 0.062413 | 0.062413 | 0.062413 | 0.0 | 11.62 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 3.83 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.06 Other | | 0.046 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52284 ave 52284 max 52284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52284 Ave neighs/atom = 450.724 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72395 -599.28082 -599.28082 106.37969 -96.906319 137.03167 279.01373 -599.28082 0 72400 -599.28097 -599.28097 -314.76652 -522.35191 -144.79973 -277.14793 -599.28097 0 72500 -599.28109 -599.28109 2.5672589 5.4452066 -0.65774212 2.9143121 -599.28109 0 72600 -599.2811 -599.2811 0.0087100631 0.0058409785 0.0083927275 0.011896483 -599.2811 0 72700 -599.2811 -599.2811 0.00010309844 0.00012831602 0.00014661842 3.4360891e-05 -599.2811 0 72778 -599.2811 -599.2811 2.4256546e-05 0.0003350407 -0.00026371881 1.4477482e-06 -599.2811 0 Loop time of 0.578658 on 1 procs for 383 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.280822673 -599.281096724 -599.281096724 Force two-norm initial, final = 0.564096 7.30061e-07 Force max component initial, final = 0.472315 5.67194e-07 Final line search alpha, max atom move = 1 5.67194e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42607 | 0.42607 | 0.42607 | 0.0 | 73.63 Neigh | 0.081411 | 0.081411 | 0.081411 | 0.0 | 14.07 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 3.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.06 Other | | 0.04779 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52277 ave 52277 max 52277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52277 Ave neighs/atom = 450.664 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72778 -599.24738 -599.24738 100.10281 -96.182688 132.67318 263.81795 -599.24738 0 72800 -599.24761 -599.24761 17.387864 42.290828 -8.8781749 18.750938 -599.24761 0 72900 -599.24764 -599.24764 -0.6227059 2.5762609 -3.3811522 -1.0632264 -599.24764 0 73000 -599.24764 -599.24764 0.0094539526 0.00082780252 0.0078143447 0.019719711 -599.24764 0 73100 -599.24764 -599.24764 0.001875557 0.0024340807 0.0028790261 0.00031356433 -599.24764 0 73200 -599.24764 -599.24764 -2.5130414e-07 1.5908737e-06 7.3047689e-07 -3.075263e-06 -599.24764 0 73216 -599.24764 -599.24764 2.0285951e-09 -9.8725552e-08 -1.0381548e-07 2.0862682e-07 -599.24764 0 Loop time of 0.634289 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.247377991 -599.247641256 -599.247641256 Force two-norm initial, final = 0.538934 4.72008e-10 Force max component initial, final = 0.446609 3.53175e-10 Final line search alpha, max atom move = 1 3.53175e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49729 | 0.49729 | 0.49729 | 0.0 | 78.40 Neigh | 0.055935 | 0.055935 | 0.055935 | 0.0 | 8.82 Comm | 0.024464 | 0.024464 | 0.024464 | 0.0 | 3.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.06 Other | | 0.05609 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52277 ave 52277 max 52277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52277 Ave neighs/atom = 450.664 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73216 -599.21426 -599.21426 99.226074 -92.415433 128.56351 261.53014 -599.21426 0 73300 -599.21451 -599.21451 1.5081664 24.405025 -6.829734 -13.050792 -599.21451 0 73400 -599.21452 -599.21452 -0.11229603 0.33697698 -0.060019737 -0.61384532 -599.21452 0 73500 -599.21452 -599.21452 0.18751708 0.30322472 0.014438735 0.2448878 -599.21452 0 73600 -599.21452 -599.21452 -0.00018024344 -0.0025936163 -0.0014728153 0.0035257013 -599.21452 0 73700 -599.21452 -599.21452 -4.6450279e-07 -2.1463998e-06 -1.9270034e-06 2.6798948e-06 -599.21452 0 73800 -599.21452 -599.21452 2.6590043e-08 2.3615448e-08 -4.7915837e-08 1.0407052e-07 -599.21452 0 73826 -599.21452 -599.21452 -5.2572884e-09 -4.8776033e-09 4.5279576e-09 -1.542222e-08 -599.21452 0 Loop time of 0.85795 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.214259413 -599.214517359 -599.214517359 Force two-norm initial, final = 0.530695 3.09249e-11 Force max component initial, final = 0.442752 2.61085e-11 Final line search alpha, max atom move = 1 2.61085e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67967 | 0.67967 | 0.67967 | 0.0 | 79.22 Neigh | 0.06936 | 0.06936 | 0.06936 | 0.0 | 8.08 Comm | 0.032299 | 0.032299 | 0.032299 | 0.0 | 3.76 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.07597 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52285 ave 52285 max 52285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52285 Ave neighs/atom = 450.733 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73826 -599.1816 -599.1816 115.1787 -82.333257 128.20154 299.66781 -599.1816 0 73900 -599.18187 -599.18187 -3.1099633 -8.1482845 0.97025129 -2.1518567 -599.18187 0 74000 -599.18187 -599.18187 -2.2582621 -0.94703887 -4.8209064 -1.0068411 -599.18187 0 74100 -599.18187 -599.18187 -0.45357726 0.64018972 -0.62868702 -1.3722345 -599.18187 0 74200 -599.18187 -599.18187 0.004603818 0.012765286 -0.025201164 0.026247332 -599.18187 0 74300 -599.18187 -599.18187 0.00021097755 -0.00049562367 -0.00064401478 0.0017725711 -599.18187 0 74354 -599.18187 -599.18187 -1.1003782e-05 -1.1985253e-05 -1.1256277e-05 -9.7698171e-06 -599.18187 0 Loop time of 0.774279 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.181599048 -599.181872318 -599.181872318 Force two-norm initial, final = 0.580955 5.76547e-08 Force max component initial, final = 0.507335 2.02922e-08 Final line search alpha, max atom move = 1 2.02922e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58847 | 0.58847 | 0.58847 | 0.0 | 76.00 Neigh | 0.089561 | 0.089561 | 0.089561 | 0.0 | 11.57 Comm | 0.029882 | 0.029882 | 0.029882 | 0.0 | 3.86 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.06 Other | | 0.0658 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52285 ave 52285 max 52285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52285 Ave neighs/atom = 450.733 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74354 -599.14956 -599.14956 96.359419 -84.907526 119.98189 254.00389 -599.14956 0 74400 -599.1498 -599.1498 -66.42119 -55.74201 -51.134143 -92.387417 -599.1498 0 74500 -599.14981 -599.14981 2.7955488 -1.994489 -1.2390234 11.620159 -599.14981 0 74600 -599.14981 -599.14981 0.0083912437 0.054767105 0.070368123 -0.099961497 -599.14981 0 74640 -599.14981 -599.14981 -0.17454821 -0.032059977 -0.16439865 -0.32718601 -599.14981 0 Loop time of 0.418523 on 1 procs for 286 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.149563567 -599.149805951 -599.149805951 Force two-norm initial, final = 0.509708 0.000688399 Force max component initial, final = 0.430044 0.000553942 Final line search alpha, max atom move = 1 0.000553942 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31014 | 0.31014 | 0.31014 | 0.0 | 74.10 Neigh | 0.057539 | 0.057539 | 0.057539 | 0.0 | 13.75 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 3.93 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.06 Other | | 0.03408 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52285 ave 52285 max 52285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52285 Ave neighs/atom = 450.733 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74640 -599.11815 -599.11815 94.361461 -81.291395 115.47321 248.90257 -599.11815 0 74700 -599.11837 -599.11837 -11.636235 -27.773324 -15.367419 8.2320366 -599.11837 0 74800 -599.11838 -599.11838 0.040506309 0.15654095 0.057302112 -0.092324134 -599.11838 0 74900 -599.11838 -599.11838 -0.00016629912 -0.00027443808 -0.001881803 0.0016573437 -599.11838 0 75000 -599.11838 -599.11838 -0.00017297355 -0.00016980498 -0.00017264848 -0.0001764672 -599.11838 0 75077 -599.11838 -599.11838 3.8360284e-09 8.5957186e-08 -2.7425787e-08 -4.7023313e-08 -599.11838 0 Loop time of 0.627014 on 1 procs for 437 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.118145798 -599.118378647 -599.118378647 Force two-norm initial, final = 0.497203 2.02436e-10 Force max component initial, final = 0.421422 1.45544e-10 Final line search alpha, max atom move = 1 1.45544e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49041 | 0.49041 | 0.49041 | 0.0 | 78.21 Neigh | 0.057373 | 0.057373 | 0.057373 | 0.0 | 9.15 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 3.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.06 Other | | 0.05494 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52301 ave 52301 max 52301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52301 Ave neighs/atom = 450.871 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75077 -599.08747 -599.08747 98.156314 -75.485564 122.72469 247.22982 -599.08747 0 75100 -599.08767 -599.08767 6.2124957 -6.441125 19.784588 5.2940239 -599.08767 0 75200 -599.08769 -599.08769 0.4568749 0.28226019 0.56384295 0.52452157 -599.08769 0 75300 -599.08769 -599.08769 -0.00041450936 0.0012360354 -0.0023198072 -0.0001597563 -599.08769 0 75400 -599.08769 -599.08769 -7.8573627e-06 3.2812232e-06 -2.0293817e-05 -6.5594948e-06 -599.08769 0 75500 -599.08769 -599.08769 2.1628483e-09 6.1024931e-10 9.7186771e-09 -3.8403814e-09 -599.08769 0 75516 -599.08769 -599.08769 2.5692075e-08 -2.2270664e-08 2.7963523e-09 9.6550538e-08 -599.08769 0 Loop time of 0.627614 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.087468383 -599.087694011 -599.087694011 Force two-norm initial, final = 0.496677 1.68389e-10 Force max component initial, final = 0.418604 1.63477e-10 Final line search alpha, max atom move = 1 1.63477e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48099 | 0.48099 | 0.48099 | 0.0 | 76.64 Neigh | 0.069076 | 0.069076 | 0.069076 | 0.0 | 11.01 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 3.82 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.06 Other | | 0.05307 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52269 ave 52269 max 52269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52269 Ave neighs/atom = 450.595 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75516 -599.0576 -599.0576 90.080038 -74.069791 106.726 237.58391 -599.0576 0 75600 -599.05781 -599.05781 -0.96824286 -1.6035602 -1.2477954 -0.053372931 -599.05781 0 75700 -599.05781 -599.05781 0.63208882 -0.074708296 4.6012857 -2.6303109 -599.05781 0 75800 -599.05781 -599.05781 0.0023814993 0.0011729811 0.004086449 0.0018850679 -599.05781 0 75900 -599.05781 -599.05781 -0.00038844771 -0.00035468639 -0.00037917138 -0.00043148534 -599.05781 0 75950 -599.05781 -599.05781 2.6164913e-07 2.137744e-07 2.6570916e-07 3.0546382e-07 -599.05781 0 Loop time of 0.622672 on 1 procs for 434 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.057603502 -599.057814193 -599.057814193 Force two-norm initial, final = 0.470599 8.00276e-10 Force max component initial, final = 0.402287 5.1722e-10 Final line search alpha, max atom move = 1 5.1722e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47237 | 0.47237 | 0.47237 | 0.0 | 75.86 Neigh | 0.073724 | 0.073724 | 0.073724 | 0.0 | 11.84 Comm | 0.024012 | 0.024012 | 0.024012 | 0.0 | 3.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.05206 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52269 ave 52269 max 52269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52269 Ave neighs/atom = 450.595 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75950 -599.02861 -599.02861 87.519409 -70.546648 102.24094 230.86393 -599.02861 0 76000 -599.0288 -599.0288 -1.9279625 -3.0337885 -1.1864291 -1.5636698 -599.0288 0 76100 -599.02881 -599.02881 -0.42879656 -0.19526788 -0.40719205 -0.68392973 -599.02881 0 76200 -599.02881 -599.02881 -0.018442877 0.1410366 0.1378945 -0.33425974 -599.02881 0 76300 -599.02881 -599.02881 0.20906333 0.17789402 0.12325249 0.32604349 -599.02881 0 76392 -599.02881 -599.02881 -0.00048893292 0.0036277215 -0.0015411329 -0.0035533874 -599.02881 0 Loop time of 0.601273 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.028609997 -599.028808561 -599.028808561 Force two-norm initial, final = 0.455691 9.10697e-06 Force max component initial, final = 0.390921 6.1431e-06 Final line search alpha, max atom move = 1 6.1431e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4786 | 0.4786 | 0.4786 | 0.0 | 79.60 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 7.83 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 3.73 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.07 Other | | 0.05265 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52269 ave 52269 max 52269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52269 Ave neighs/atom = 450.595 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76392 -599.00056 -599.00056 90.474551 -65.698649 105.72135 231.40095 -599.00056 0 76400 -599.00069 -599.00069 -10.320498 -5.5460714 -13.70354 -11.711882 -599.00069 0 76500 -599.00075 -599.00075 -2.1367585 -4.405893 1.4951086 -3.4994911 -599.00075 0 76600 -599.00075 -599.00075 -0.3126816 -0.056225662 -0.49102059 -0.39079853 -599.00075 0 76700 -599.00075 -599.00075 -0.11978754 -0.21738422 0.020066969 -0.16204536 -599.00075 0 Loop time of 0.435279 on 1 procs for 308 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.000561041 -599.000751623 -599.000751623 Force two-norm initial, final = 0.456072 0.000487986 Force max component initial, final = 0.391843 0.000368126 Final line search alpha, max atom move = 1 0.000368126 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3328 | 0.3328 | 0.3328 | 0.0 | 76.46 Neigh | 0.048983 | 0.048983 | 0.048983 | 0.0 | 11.25 Comm | 0.01671 | 0.01671 | 0.01671 | 0.0 | 3.84 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.06 Other | | 0.03645 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52261 ave 52261 max 52261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52261 Ave neighs/atom = 450.526 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76700 -598.97353 -598.97353 81.65325 -63.820281 93.162158 215.61787 -598.97353 0 76800 -598.9737 -598.9737 -1.410787 -5.3348154 2.2132827 -1.1108284 -598.9737 0 76900 -598.9737 -598.9737 0.21924977 -0.037858259 0.4450657 0.25054188 -598.9737 0 77000 -598.9737 -598.9737 -0.0010792902 0.00047595742 -0.0020621844 -0.0016516437 -598.9737 0 77086 -598.9737 -598.9737 0.00020957423 4.2627668e-05 0.00031181827 0.00027427675 -598.9737 0 Loop time of 0.534946 on 1 procs for 386 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.973526444 -598.973699527 -598.973699527 Force two-norm initial, final = 0.423222 7.45145e-07 Force max component initial, final = 0.365129 5.28048e-07 Final line search alpha, max atom move = 1 5.28048e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42189 | 0.42189 | 0.42189 | 0.0 | 78.87 Neigh | 0.046213 | 0.046213 | 0.046213 | 0.0 | 8.64 Comm | 0.020074 | 0.020074 | 0.020074 | 0.0 | 3.75 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.06 Other | | 0.04636 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52261 ave 52261 max 52261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52261 Ave neighs/atom = 450.526 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77086 -598.94754 -598.94754 78.649736 -60.201198 88.584906 207.5655 -598.94754 0 77100 -598.94767 -598.94767 -4.4283147 -23.244217 17.932508 -7.9732357 -598.94767 0 77200 -598.9477 -598.9477 -0.61663798 0.68809786 -4.2113395 1.6733277 -598.9477 0 77300 -598.9477 -598.9477 0.10286554 0.31086663 -0.13454946 0.13227944 -598.9477 0 77400 -598.9477 -598.9477 0.21197718 0.57479629 -0.272454 0.33358925 -598.9477 0 77500 -598.9477 -598.9477 -0.02277239 -0.023483651 -0.025056897 -0.019776622 -598.9477 0 77600 -598.9477 -598.9477 -5.2420266e-06 -6.3177296e-05 4.5118539e-05 2.3326776e-06 -598.9477 0 77700 -598.9477 -598.9477 3.9150904e-09 3.4567148e-10 -1.9110473e-08 3.0510073e-08 -598.9477 0 77721 -598.9477 -598.9477 -1.0854616e-08 -5.988406e-09 1.3519551e-07 -1.6177096e-07 -598.9477 0 Loop time of 0.866406 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.947537885 -598.947697657 -598.947697657 Force two-norm initial, final = 0.40616 3.58686e-10 Force max component initial, final = 0.351504 2.73951e-10 Final line search alpha, max atom move = 1 2.73951e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7183 | 0.7183 | 0.7183 | 0.0 | 82.91 Neigh | 0.034912 | 0.034912 | 0.034912 | 0.0 | 4.03 Comm | 0.031639 | 0.031639 | 0.031639 | 0.0 | 3.65 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.08082 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77721 -598.92267 -598.92267 69.614531 -66.222964 84.014539 191.05202 -598.92267 0 77800 -598.92281 -598.92281 -3.5753439 -2.4445275 -7.4624026 -0.81910172 -598.92281 0 77900 -598.92282 -598.92282 -0.32342324 -0.56580934 -0.75354651 0.34908613 -598.92282 0 78000 -598.92282 -598.92282 -0.10012686 -0.062545914 -0.0040943291 -0.23374033 -598.92282 0 78083 -598.92282 -598.92282 -0.083401543 -0.052587485 -0.12378099 -0.073836153 -598.92282 0 Loop time of 0.525889 on 1 procs for 362 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.922672615 -598.922815372 -598.922815372 Force two-norm initial, final = 0.381127 0.000325572 Force max component initial, final = 0.323548 0.000209628 Final line search alpha, max atom move = 1 0.000209628 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39949 | 0.39949 | 0.39949 | 0.0 | 75.96 Neigh | 0.061344 | 0.061344 | 0.061344 | 0.0 | 11.66 Comm | 0.020231 | 0.020231 | 0.020231 | 0.0 | 3.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.06 Other | | 0.04445 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78083 -598.89895 -598.89895 71.839174 -53.620751 79.324585 189.81369 -598.89895 0 78100 -598.89906 -598.89906 -0.32783742 24.664321 -22.265198 -3.3826356 -598.89906 0 78200 -598.89908 -598.89908 2.3790584 11.642462 6.4472788 -10.952566 -598.89908 0 78300 -598.89908 -598.89908 0.83026203 1.4990512 0.10427451 0.88746037 -598.89908 0 78400 -598.89908 -598.89908 -0.033402029 0.17742316 -0.010999742 -0.26662951 -598.89908 0 78500 -598.89908 -598.89908 0.025566288 0.0074834696 0.033879433 0.035335962 -598.89908 0 78600 -598.89908 -598.89908 0.0019619701 0.00092858034 0.0021063184 0.0028510115 -598.89908 0 78700 -598.89908 -598.89908 0.0002441983 0.00012816735 0.00025487347 0.0003495541 -598.89908 0 78776 -598.89908 -598.89908 7.4039445e-06 -2.3741656e-06 8.4667202e-06 1.6119279e-05 -598.89908 0 Loop time of 0.946807 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.898949892 -598.899082929 -598.899082929 Force two-norm initial, final = 0.369748 3.50907e-08 Force max component initial, final = 0.32146 2.72987e-08 Final line search alpha, max atom move = 1 2.72987e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7604 | 0.7604 | 0.7604 | 0.0 | 80.31 Neigh | 0.066279 | 0.066279 | 0.066279 | 0.0 | 7.00 Comm | 0.035137 | 0.035137 | 0.035137 | 0.0 | 3.71 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.08423 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78776 -598.87642 -598.87642 65.499579 -57.14098 74.865192 178.77453 -598.87642 0 78800 -598.87653 -598.87653 0.81659668 2.0168176 1.5678004 -1.1348279 -598.87653 0 78900 -598.87654 -598.87654 -1.3937216 2.4206065 -2.6377507 -3.9640207 -598.87654 0 79000 -598.87654 -598.87654 -0.46976281 -0.30251778 -0.44704315 -0.6597275 -598.87654 0 79100 -598.87654 -598.87654 -0.0015510876 -0.013660915 -0.03491162 0.043919272 -598.87654 0 79200 -598.87654 -598.87654 6.1784942e-05 -0.00019607774 -0.00085824126 0.0012396738 -598.87654 0 79276 -598.87654 -598.87654 -2.2392648e-06 3.2499864e-06 -3.8139907e-06 -6.1537902e-06 -598.87654 0 Loop time of 0.717859 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.876422823 -598.876542198 -598.876542198 Force two-norm initial, final = 0.351414 5.16555e-08 Force max component initial, final = 0.302772 1.52748e-08 Final line search alpha, max atom move = 1 1.52748e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56222 | 0.56222 | 0.56222 | 0.0 | 78.32 Neigh | 0.064569 | 0.064569 | 0.064569 | 0.0 | 8.99 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 3.78 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.07 Other | | 0.06334 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79276 -598.85512 -598.85512 76.143447 -30.974482 72.84363 186.56119 -598.85512 0 79300 -598.85522 -598.85522 -12.481894 -45.114973 5.4238697 2.2454219 -598.85522 0 79400 -598.85524 -598.85524 0.057115535 0.024311635 0.26599692 -0.11896194 -598.85524 0 79500 -598.85524 -598.85524 -0.0018368954 -0.0072065208 0.020384939 -0.018689105 -598.85524 0 79600 -598.85524 -598.85524 0.0075141117 0.011634125 0.0093536757 0.0015545345 -598.85524 0 79700 -598.85524 -598.85524 -9.4239988e-07 1.8451245e-05 6.6508284e-06 -2.7929273e-05 -598.85524 0 79800 -598.85524 -598.85524 3.7637202e-08 -6.2166639e-08 9.7040314e-08 7.8037931e-08 -598.85524 0 79899 -598.85524 -598.85524 -1.1927655e-08 1.024912e-09 -1.9703191e-08 -1.7104686e-08 -598.85524 0 Loop time of 1.14992 on 1 procs for 623 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.855121963 -598.855236806 -598.855236806 Force two-norm initial, final = 0.351618 4.69335e-11 Force max component initial, final = 0.315968 3.3371e-11 Final line search alpha, max atom move = 1 3.3371e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9658 | 0.9658 | 0.9658 | 0.0 | 83.99 Neigh | 0.038461 | 0.038461 | 0.038461 | 0.0 | 3.34 Comm | 0.032318 | 0.032318 | 0.032318 | 0.0 | 2.81 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.05 Other | | 0.1126 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79899 -598.83514 -598.83514 60.841547 -43.900775 65.651884 160.77353 -598.83514 0 79900 -598.83514 -598.83514 -39.797878 -60.318685 -29.547469 -29.527479 -598.83514 0 80000 -598.83523 -598.83523 1.0200173 4.658541 -5.2830359 3.6845468 -598.83523 0 80100 -598.83523 -598.83523 0.064272869 0.0876506 0.024179062 0.080988946 -598.83523 0 80200 -598.83523 -598.83523 -0.00060027103 -0.00075726812 -0.0001326046 -0.00091094038 -598.83523 0 80300 -598.83523 -598.83523 2.7182828e-05 2.6936632e-05 2.5064607e-05 2.9547245e-05 -598.83523 0 80374 -598.83523 -598.83523 7.2848978e-09 7.415711e-09 3.346999e-09 1.1091983e-08 -598.83523 0 Loop time of 1.29702 on 1 procs for 475 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.835138364 -598.835233839 -598.835233839 Force two-norm initial, final = 0.311635 3.77289e-11 Force max component initial, final = 0.2723 1.87863e-11 Final line search alpha, max atom move = 1 1.87863e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 79.24 Neigh | 0.070934 | 0.070934 | 0.070934 | 0.0 | 5.47 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 2.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.04 Other | | 0.1711 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80374 -598.81642 -598.81642 56.987629 -40.707231 61.070585 150.59953 -598.81642 0 80400 -598.81649 -598.81649 -2.5690238 -6.2082435 -0.12083369 -1.3779944 -598.81649 0 80500 -598.8165 -598.8165 0.1959278 -1.3750491 0.80824107 1.1545914 -598.8165 0 80600 -598.8165 -598.8165 -0.20798728 -0.17589472 -0.14028864 -0.30777847 -598.8165 0 80700 -598.8165 -598.8165 0.08072318 0.11815178 0.039145366 0.084872392 -598.8165 0 80800 -598.8165 -598.8165 1.6072716e-05 0.00031233344 -0.00014315184 -0.00012096346 -598.8165 0 80900 -598.8165 -598.8165 3.830981e-07 5.0230135e-07 1.1601551e-06 -5.1316218e-07 -598.8165 0 81000 -598.8165 -598.8165 1.4409258e-08 1.8713434e-08 1.495216e-08 9.5621799e-09 -598.8165 0 81001 -598.8165 -598.8165 -1.5596016e-08 5.8398409e-09 -4.9254705e-09 -4.770242e-08 -598.8165 0 Loop time of 0.925608 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.816420062 -598.816503769 -598.816503769 Force two-norm initial, final = 0.291485 8.28091e-11 Force max component initial, final = 0.255075 8.07946e-11 Final line search alpha, max atom move = 1 8.07946e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75708 | 0.75708 | 0.75708 | 0.0 | 81.79 Neigh | 0.044324 | 0.044324 | 0.044324 | 0.0 | 4.79 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 3.66 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.07 Other | | 0.0896 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81001 -598.79901 -598.79901 47.315574 -53.514928 56.172666 139.28898 -598.79901 0 81100 -598.79908 -598.79908 0.79104739 1.6778972 -1.0639097 1.7591547 -598.79908 0 81200 -598.79908 -598.79908 0.28516096 0.38351376 0.46764379 0.0043253326 -598.79908 0 81300 -598.79908 -598.79908 -0.13795499 0.020868873 -0.1475354 -0.28719842 -598.79908 0 81400 -598.79908 -598.79908 -0.00062552151 -0.0016629608 0.0012367183 -0.001450322 -598.79908 0 81500 -598.79908 -598.79908 -0.00022299324 -0.00015647955 -0.0002658006 -0.00024669957 -598.79908 0 81600 -598.79908 -598.79908 -2.1522197e-06 -1.3279318e-06 -2.398382e-06 -2.7303452e-06 -598.79908 0 81605 -598.79908 -598.79908 1.4878029e-06 -7.5464075e-07 4.5746499e-06 6.4339955e-07 -598.79908 0 Loop time of 1.3519 on 1 procs for 604 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.799006628 -598.799078416 -598.799078416 Force two-norm initial, final = 0.276997 7.97565e-09 Force max component initial, final = 0.235923 7.74849e-09 Final line search alpha, max atom move = 1 7.74849e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 76.99 Neigh | 0.10822 | 0.10822 | 0.10822 | 0.0 | 8.01 Comm | 0.050139 | 0.050139 | 0.050139 | 0.0 | 3.71 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.1519 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81605 -598.78295 -598.78295 48.990986 -34.548598 51.921708 129.59985 -598.78295 0 81700 -598.78301 -598.78301 -0.47312538 -1.7275255 -2.0903298 2.3984792 -598.78301 0 81800 -598.78301 -598.78301 -0.47174 -0.80356334 0.32082044 -0.93247709 -598.78301 0 81900 -598.78301 -598.78301 -0.0013444989 -0.012377139 0.019610436 -0.011266794 -598.78301 0 82000 -598.78301 -598.78301 -0.0066104681 -0.0057222972 -0.0095071431 -0.0046019641 -598.78301 0 82100 -598.78301 -598.78301 1.0718735e-05 7.943274e-05 -2.3547665e-05 -2.3728869e-05 -598.78301 0 82124 -598.78301 -598.78301 4.2566665e-07 -1.5999468e-06 9.3128727e-07 1.9456595e-06 -598.78301 0 Loop time of 1.3317 on 1 procs for 519 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.782946983 -598.783010008 -598.783010008 Force two-norm initial, final = 0.250262 8.63101e-09 Force max component initial, final = 0.219516 3.29555e-09 Final line search alpha, max atom move = 1 3.29555e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 79.22 Neigh | 0.067937 | 0.067937 | 0.067937 | 0.0 | 5.10 Comm | 0.029625 | 0.029625 | 0.029625 | 0.0 | 2.22 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.04 Other | | 0.1785 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82124 -598.76827 -598.76827 44.865807 -31.517758 47.337635 118.77754 -598.76827 0 82200 -598.76832 -598.76832 0.36458672 0.2365943 0.24557381 0.61159206 -598.76832 0 82300 -598.76832 -598.76832 -0.40101846 -0.36437051 -0.18955487 -0.64913002 -598.76832 0 82400 -598.76832 -598.76832 -0.28967538 -0.10088258 -0.42569497 -0.3424486 -598.76832 0 82500 -598.76832 -598.76832 0.074169752 0.14098254 0.11054533 -0.029018622 -598.76832 0 82600 -598.76832 -598.76832 0.00013239887 0.00024328683 -1.8766062e-05 0.00017267585 -598.76832 0 82700 -598.76832 -598.76832 -1.0879078e-06 -3.4399792e-07 -1.5365926e-06 -1.383133e-06 -598.76832 0 82757 -598.76832 -598.76832 7.3073644e-09 4.1620653e-08 9.6241146e-09 -2.9322674e-08 -598.76832 0 Loop time of 1.62412 on 1 procs for 633 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.768267776 -598.768319771 -598.768319771 Force two-norm initial, final = 0.229159 8.83178e-11 Force max component initial, final = 0.201189 7.04999e-11 Final line search alpha, max atom move = 1 7.04999e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3383 | 1.3383 | 1.3383 | 0.0 | 82.40 Neigh | 0.047425 | 0.047425 | 0.047425 | 0.0 | 2.92 Comm | 0.044252 | 0.044252 | 0.044252 | 0.0 | 2.72 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Other | | 0.1932 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82757 -598.75494 -598.75494 40.734265 -28.427571 42.780792 107.84957 -598.75494 0 82800 -598.75498 -598.75498 5.0867546 2.0277235 18.247073 -5.014533 -598.75498 0 82900 -598.75498 -598.75498 0.47723124 0.13852701 0.45062022 0.84254649 -598.75498 0 83000 -598.75498 -598.75498 -0.033983391 -0.25516827 -0.032362792 0.18558089 -598.75498 0 83100 -598.75498 -598.75498 0.0087389793 -0.086085298 0.11901517 -0.0067129306 -598.75498 0 83200 -598.75498 -598.75498 -0.017660082 -0.017526553 -0.01559762 -0.019856072 -598.75498 0 83300 -598.75498 -598.75498 1.3689214e-05 8.3211594e-05 -4.3657128e-05 1.5131761e-06 -598.75498 0 83400 -598.75498 -598.75498 -1.1526382e-06 -1.0137873e-05 4.0619107e-06 2.6180483e-06 -598.75498 0 83421 -598.75498 -598.75498 -4.3121392e-06 -7.1111719e-06 -1.2398925e-06 -4.5853531e-06 -598.75498 0 Loop time of 1.33275 on 1 procs for 664 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.754942127 -598.754984977 -598.754984977 Force two-norm initial, final = 0.207879 2.66016e-08 Force max component initial, final = 0.182682 1.20456e-08 Final line search alpha, max atom move = 1 1.20456e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 84.16 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 2.33 Comm | 0.040435 | 0.040435 | 0.040435 | 0.0 | 3.03 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1386 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83421 -598.74299 -598.74299 36.552943 -25.358179 38.231581 96.785428 -598.74299 0 83500 -598.74302 -598.74302 0.62428294 1.1522494 -0.25455058 0.97515001 -598.74302 0 83600 -598.74302 -598.74302 0.13159695 0.60249054 -0.092924983 -0.11477471 -598.74302 0 83700 -598.74302 -598.74302 -0.0086048967 -0.03132085 -0.007644126 0.013150286 -598.74302 0 83800 -598.74302 -598.74302 0.0040480273 0.0010256775 0.0063096852 0.0048087192 -598.74302 0 83900 -598.74302 -598.74302 1.8448134e-06 -7.4551705e-07 -1.5033978e-06 7.783355e-06 -598.74302 0 84000 -598.74302 -598.74302 2.9452566e-07 4.4853696e-07 3.8437721e-07 5.0662803e-08 -598.74302 0 84100 -598.74302 -598.74302 -1.2594626e-08 -4.2327805e-09 -2.26475e-08 -1.0903598e-08 -598.74302 0 Loop time of 1.3759 on 1 procs for 679 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.742985852 -598.74302035 -598.74302035 Force two-norm initial, final = 0.186397 4.65258e-11 Force max component initial, final = 0.163943 3.83627e-11 Final line search alpha, max atom move = 1 3.83627e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 85.32 Neigh | 0.03144 | 0.03144 | 0.03144 | 0.0 | 2.29 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 2.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1297 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84100 -598.73241 -598.73241 32.328674 -22.307598 33.690143 85.603479 -598.73241 0 84200 -598.73244 -598.73244 -0.52426105 -1.4642592 1.5839102 -1.6924342 -598.73244 0 84300 -598.73244 -598.73244 0.017410847 0.018147283 0.095464613 -0.061379355 -598.73244 0 84377 -598.73244 -598.73244 -0.0066916951 -0.0082919321 -0.0053165605 -0.0064665926 -598.73244 0 Loop time of 0.450691 on 1 procs for 277 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.732411636 -598.732438617 -598.732438617 Force two-norm initial, final = 0.16474 2.59069e-05 Force max component initial, final = 0.145005 1.4046e-05 Final line search alpha, max atom move = 1 1.4046e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36729 | 0.36729 | 0.36729 | 0.0 | 81.50 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 4.66 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.59 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.07 Other | | 0.04585 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84377 -598.72323 -598.72323 28.061131 -19.282169 29.151073 74.314489 -598.72323 0 84400 -598.72325 -598.72325 1.2661122 1.9503428 -0.23511025 2.083104 -598.72325 0 84500 -598.72325 -598.72325 0.0061986713 -0.089714437 0.058014773 0.050295678 -598.72325 0 84600 -598.72325 -598.72325 -0.0693635 -0.23290326 -0.0031840189 0.027996785 -598.72325 0 84608 -598.72325 -598.72325 0.10714422 0.027474074 0.27075577 0.02320281 -598.72325 0 Loop time of 0.399386 on 1 procs for 231 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.723230331 -598.723250655 -598.723250655 Force two-norm initial, final = 0.142925 0.000482977 Force max component initial, final = 0.125884 0.000458646 Final line search alpha, max atom move = 1 0.000458646 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31247 | 0.31247 | 0.31247 | 0.0 | 78.24 Neigh | 0.032504 | 0.032504 | 0.032504 | 0.0 | 8.14 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 3.70 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.06 Other | | 0.03926 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84608 -598.71546 -598.71546 35.329124 -15.458691 30.662449 90.783616 -598.71546 0 84700 -598.71547 -598.71547 -0.51746389 2.1218957 -2.540317 -1.1339704 -598.71547 0 84800 -598.71548 -598.71548 0.2664921 0.31008427 0.27852787 0.21086416 -598.71548 0 84885 -598.71548 -598.71548 0.017120126 0.031663168 -0.019356461 0.039053672 -598.71548 0 Loop time of 0.570298 on 1 procs for 277 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.715456209 -598.715475124 -598.715475124 Force two-norm initial, final = 0.166756 9.55022e-05 Force max component initial, final = 0.153783 6.61548e-05 Final line search alpha, max atom move = 1 6.61548e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40969 | 0.40969 | 0.40969 | 0.0 | 71.84 Neigh | 0.081387 | 0.081387 | 0.081387 | 0.0 | 14.27 Comm | 0.03383 | 0.03383 | 0.03383 | 0.0 | 5.93 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.05 Other | | 0.04505 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84885 -598.70911 -598.70911 25.171027 -12.804225 22.948602 65.368705 -598.70911 0 84900 -598.70912 -598.70912 5.6872727 7.755078 8.4600834 0.84665678 -598.70912 0 85000 -598.70913 -598.70913 0.050310537 0.23226055 0.97148033 -1.0528093 -598.70913 0 85100 -598.70913 -598.70913 0.0060308483 0.004622733 0.0042742582 0.0091955538 -598.70913 0 85200 -598.70913 -598.70913 -0.00014725759 -0.00021765119 -0.00018956191 -3.4559677e-05 -598.70913 0 85279 -598.70913 -598.70913 2.2310797e-07 1.4726485e-05 9.7930683e-07 -1.5036467e-05 -598.70913 0 Loop time of 0.719092 on 1 procs for 394 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.709113979 -598.709125305 -598.709125305 Force two-norm initial, final = 0.121647 6.42634e-08 Force max component initial, final = 0.110733 2.54713e-08 Final line search alpha, max atom move = 1 2.54713e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56493 | 0.56493 | 0.56493 | 0.0 | 78.56 Neigh | 0.034224 | 0.034224 | 0.034224 | 0.0 | 4.76 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 3.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.09655 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85279 -598.70419 -598.70419 15.09075 -10.224749 15.570789 39.92621 -598.70419 0 85300 -598.70419 -598.70419 1.4485356 2.9137079 -4.1838487 5.6157475 -598.70419 0 85400 -598.70419 -598.70419 -0.29049228 0.21930898 -0.40585017 -0.68493565 -598.70419 0 85500 -598.70419 -598.70419 -0.0017963149 -0.014253748 0.005155293 0.0037095099 -598.70419 0 85600 -598.70419 -598.70419 -0.0042987297 0.0055136932 -0.012042814 -0.0063670685 -598.70419 0 85700 -598.70419 -598.70419 4.5788293e-08 -1.2503286e-06 1.3651953e-06 2.249811e-08 -598.70419 0 85770 -598.70419 -598.70419 2.2278807e-08 4.3352495e-08 4.1074621e-10 2.3073179e-08 -598.70419 0 Loop time of 0.843251 on 1 procs for 491 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.704185566 -598.704191454 -598.704191454 Force two-norm initial, final = 0.0766891 1.31179e-10 Force max component initial, final = 0.0676345 7.34391e-11 Final line search alpha, max atom move = 1 7.34391e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70058 | 0.70058 | 0.70058 | 0.0 | 83.08 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 3.58 Comm | 0.027634 | 0.027634 | 0.027634 | 0.0 | 3.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.07 Other | | 0.08415 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85770 -598.7007 -598.7007 4.988844 -18.033584 8.1650133 24.835102 -598.7007 0 85800 -598.7007 -598.7007 0.27916041 0.37689698 0.22081246 0.23977178 -598.7007 0 85900 -598.7007 -598.7007 -0.011799777 -0.0036562241 -0.014770571 -0.016972537 -598.7007 0 86000 -598.7007 -598.7007 -0.00047418703 -1.167927e-05 -0.00069314081 -0.00071774101 -598.7007 0 86100 -598.7007 -598.7007 -5.5724797e-05 -0.00010655096 -0.00014308501 8.2461578e-05 -598.7007 0 86200 -598.7007 -598.7007 1.5573135e-08 7.8906979e-08 5.0905422e-08 -8.3092996e-08 -598.7007 0 86235 -598.7007 -598.7007 -8.7628676e-09 2.6125801e-08 -5.2170309e-08 -2.440946e-10 -598.7007 0 Loop time of 0.981079 on 1 procs for 465 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.70069953 -598.70070219 -598.70070219 Force two-norm initial, final = 0.0551612 1.02088e-10 Force max component initial, final = 0.0420706 8.83764e-11 Final line search alpha, max atom move = 1 8.83764e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8708 | 0.8708 | 0.8708 | 0.0 | 88.76 Neigh | 0.0086381 | 0.0086381 | 0.0086381 | 0.0 | 0.88 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 2.56 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.07584 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86235 -598.69865 -598.69865 6.3440698 -4.3289504 6.5402057 16.820954 -598.69865 0 86300 -598.69865 -598.69865 0.62007839 1.5163341 0.410762 -0.066860923 -598.69865 0 86400 -598.69865 -598.69865 0.2287596 0.10040276 0.12982764 0.4560484 -598.69865 0 86500 -598.69865 -598.69865 0.085403763 0.10992392 0.11942714 0.026860234 -598.69865 0 86600 -598.69865 -598.69865 -0.022742896 -0.023122799 -0.031310532 -0.013795357 -598.69865 0 86700 -598.69865 -598.69865 3.7162018e-06 1.3086064e-06 4.5054465e-06 5.3345527e-06 -598.69865 0 86798 -598.69865 -598.69865 3.0615756e-08 5.0860588e-08 4.9517303e-08 -8.530624e-09 -598.69865 0 Loop time of 1.04003 on 1 procs for 563 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69864774 -598.698648792 -598.698648792 Force two-norm initial, final = 0.0323123 1.31244e-10 Force max component initial, final = 0.0284947 8.61581e-11 Final line search alpha, max atom move = 1 8.61581e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90885 | 0.90885 | 0.90885 | 0.0 | 87.39 Neigh | 0.0068913 | 0.0068913 | 0.0068913 | 0.0 | 0.66 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 2.94 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.09295 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86798 -598.69802 -598.69802 1.982345 -1.3568819 2.0452489 5.258668 -598.69802 0 86800 -598.69802 -598.69802 0.064051305 0.73497832 0.24645718 -0.78928158 -598.69802 0 86900 -598.69802 -598.69802 -0.00021813451 -0.010389576 0.0034427592 0.0062924136 -598.69802 0 87000 -598.69802 -598.69802 -7.7476512e-06 -3.6410331e-05 0.00011615771 -0.00010299033 -598.69802 0 87045 -598.69802 -598.69802 6.0383343e-06 7.6692316e-06 -9.6960316e-06 2.0141803e-05 -598.69802 0 Loop time of 0.510198 on 1 procs for 247 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698021309 -598.698021414 -598.698021414 Force two-norm initial, final = 0.0101103 6.70702e-08 Force max component initial, final = 0.0089082 3.41203e-08 Final line search alpha, max atom move = 1 3.41203e-08 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4539 | 0.4539 | 0.4539 | 0.0 | 88.97 Neigh | 0.0042796 | 0.0042796 | 0.0042796 | 0.0 | 0.84 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 2.40 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.05 Other | | 0.03946 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87045 -598.69882 -598.69882 -2.3788678 1.6121553 -2.4460986 -6.3026601 -598.69882 0 87100 -598.69882 -598.69882 -0.01843419 -0.034472979 -0.052061209 0.031231618 -598.69882 0 87200 -598.69882 -598.69882 -0.00012400442 -0.00014010748 1.0329484e-05 -0.00024223527 -598.69882 0 87285 -598.69882 -598.69882 -3.810696e-08 -6.2222913e-08 -5.453694e-08 2.438972e-09 -598.69882 0 Loop time of 0.412362 on 1 procs for 240 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698820526 -598.698820669 -598.698820669 Force two-norm initial, final = 0.012088 2.4353e-10 Force max component initial, final = 0.0106767 1.05406e-10 Final line search alpha, max atom move = 1 1.05406e-10 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34686 | 0.34686 | 0.34686 | 0.0 | 84.11 Neigh | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.42 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 2.91 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.06 Other | | 0.05149 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87285 -598.70104 -598.70104 -6.7347967 4.5801181 -6.9346213 -17.849887 -598.70104 0 87300 -598.70105 -598.70105 -4.4993263 -3.9024943 -3.473926 -6.1215585 -598.70105 0 87400 -598.70105 -598.70105 0.16043013 0.41729922 -0.13021088 0.19420205 -598.70105 0 87500 -598.70105 -598.70105 0.027954197 0.050747787 0.0057474573 0.027367347 -598.70105 0 87600 -598.70105 -598.70105 0.012627277 0.022906269 -0.0078603976 0.022835959 -598.70105 0 87700 -598.70105 -598.70105 1.9120905e-06 -1.8237738e-05 2.3436957e-05 5.3705253e-07 -598.70105 0 87704 -598.70105 -598.70105 -5.6045726e-05 -0.00067116326 0.00055626917 -5.3243091e-05 -598.70105 0 Loop time of 0.662827 on 1 procs for 419 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.701044699 -598.701045865 -598.701045865 Force two-norm initial, final = 0.0342607 1.48265e-06 Force max component initial, final = 0.0302378 1.13695e-06 Final line search alpha, max atom move = 1 1.13695e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57039 | 0.57039 | 0.57039 | 0.0 | 86.05 Neigh | 0.0095763 | 0.0095763 | 0.0095763 | 0.0 | 1.44 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 3.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.07 Other | | 0.06143 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87704 -598.70471 -598.70471 -5.3756691 18.266499 -8.5517645 -25.841742 -598.70471 0 87800 -598.70471 -598.70471 -0.069502979 0.10095185 0.55900617 -0.86846696 -598.70471 0 87900 -598.70471 -598.70471 0.0067637823 0.016531889 -0.022089267 0.025848725 -598.70471 0 88000 -598.70471 -598.70471 -1.3798718e-05 -0.0081727026 -0.0002982372 0.0084295437 -598.70471 0 88100 -598.70471 -598.70471 -2.6332039e-05 -0.0002129595 7.9871951e-05 5.4091435e-05 -598.70471 0 88200 -598.70471 -598.70471 5.5265202e-09 4.1173565e-08 -6.5432725e-09 -1.8050732e-08 -598.70471 0 88208 -598.70471 -598.70471 1.3911825e-08 3.5106667e-08 1.2951895e-09 5.333617e-09 -598.70471 0 Loop time of 0.724182 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.704709232 -598.704712069 -598.704712069 Force two-norm initial, final = 0.056928 6.98489e-11 Force max component initial, final = 0.0437759 5.94703e-11 Final line search alpha, max atom move = 1 5.94703e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61737 | 0.61737 | 0.61737 | 0.0 | 85.25 Neigh | 0.0075669 | 0.0075669 | 0.0075669 | 0.0 | 1.04 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 3.46 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.07 Other | | 0.0735 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88208 -598.70981 -598.70981 -15.452481 10.455515 -15.933053 -40.879904 -598.70981 0 88300 -598.70982 -598.70982 0.0017543586 -0.035102367 -0.014342781 0.054708224 -598.70982 0 88400 -598.70982 -598.70982 0.0090789596 0.012712115 0.0024075435 0.01211722 -598.70982 0 88500 -598.70982 -598.70982 0.000203843 0.00037663877 0.00014846693 8.6423313e-05 -598.70982 0 88600 -598.70982 -598.70982 -6.7615588e-09 1.127199e-07 -1.699487e-07 3.6944127e-08 -598.70982 0 88672 -598.70982 -598.70982 1.5171802e-08 -3.8433535e-09 1.0662189e-08 3.8696569e-08 -598.70982 0 Loop time of 0.790178 on 1 procs for 464 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.709811119 -598.709817265 -598.709817265 Force two-norm initial, final = 0.0784908 6.88843e-11 Force max component initial, final = 0.0692504 6.55519e-11 Final line search alpha, max atom move = 1 6.55519e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65975 | 0.65975 | 0.65975 | 0.0 | 83.49 Neigh | 0.030128 | 0.030128 | 0.030128 | 0.0 | 3.81 Comm | 0.022329 | 0.022329 | 0.022329 | 0.0 | 2.83 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.07742 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88672 -598.71633 -598.71633 -19.762689 13.432207 -20.417109 -52.303166 -598.71633 0 88700 -598.71634 -598.71634 -8.990509 4.9343317 -8.3412524 -23.564606 -598.71634 0 88800 -598.71634 -598.71634 0.0073373553 0.54145411 0.27885895 -0.798301 -598.71634 0 88900 -598.71634 -598.71634 -0.41930891 -0.79208759 -0.27572417 -0.19011496 -598.71634 0 89000 -598.71634 -598.71634 -0.11525267 0.027117565 -0.23177826 -0.14109731 -598.71634 0 89100 -598.71634 -598.71634 0.0014779034 -0.01458494 0.010999241 0.0080194084 -598.71634 0 89200 -598.71634 -598.71634 5.2638433e-06 -3.2087569e-06 1.1043448e-05 7.9568391e-06 -598.71634 0 89300 -598.71634 -598.71634 6.1661917e-07 3.6529433e-07 3.6178566e-07 1.1227775e-06 -598.71634 0 89364 -598.71634 -598.71634 -7.6468926e-09 1.2963997e-09 -4.4604943e-09 -1.9776583e-08 -598.71634 0 Loop time of 1.34301 on 1 procs for 692 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.716327846 -598.716337923 -598.716337923 Force two-norm initial, final = 0.100467 3.81471e-11 Force max component initial, final = 0.0886008 3.35013e-11 Final line search alpha, max atom move = 1 3.35013e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 82.18 Neigh | 0.038665 | 0.038665 | 0.038665 | 0.0 | 2.88 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 2.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.05 Other | | 0.1632 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89364 -598.72425 -598.72425 -24.047872 16.415815 -24.901389 -63.658044 -598.72425 0 89400 -598.72427 -598.72427 -1.2923372 -3.0044496 -2.3945501 1.5219881 -598.72427 0 89500 -598.72427 -598.72427 0.19148904 0.34837337 0.53494446 -0.30885071 -598.72427 0 89600 -598.72427 -598.72427 0.0690133 0.10603624 0.070534386 0.030469277 -598.72427 0 89700 -598.72427 -598.72427 0.00086189536 0.0018656678 -0.0033970027 0.004117021 -598.72427 0 89800 -598.72427 -598.72427 5.2959622e-08 8.373564e-08 3.0770108e-08 4.4373119e-08 -598.72427 0 89819 -598.72427 -598.72427 -2.6103298e-07 -6.6496542e-07 4.0225563e-07 -5.2038914e-07 -598.72427 0 Loop time of 0.814379 on 1 procs for 455 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.724252946 -598.724267894 -598.724267894 Force two-norm initial, final = 0.122338 1.60081e-09 Force max component initial, final = 0.107835 1.12642e-09 Final line search alpha, max atom move = 1 1.12642e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65763 | 0.65763 | 0.65763 | 0.0 | 80.75 Neigh | 0.040348 | 0.040348 | 0.040348 | 0.0 | 4.95 Comm | 0.049906 | 0.049906 | 0.049906 | 0.0 | 6.13 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.06588 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52142 ave 52142 max 52142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52142 Ave neighs/atom = 449.5 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89819 -598.73358 -598.73358 -28.302716 19.408349 -29.386482 -74.930015 -598.73358 0 89900 -598.7336 -598.7336 0.26425141 -1.0337122 0.38635915 1.4401073 -598.7336 0 90000 -598.7336 -598.7336 0.4024057 -0.47518116 1.0209819 0.66141634 -598.7336 0 90100 -598.7336 -598.7336 -0.13204935 -0.2578087 -0.37658347 0.23824411 -598.7336 0 90200 -598.7336 -598.7336 0.0027081119 0.19482408 -0.14800796 -0.038691781 -598.7336 0 90300 -598.7336 -598.7336 3.0737791e-05 2.2576467e-05 5.5985625e-07 6.907705e-05 -598.7336 0 90400 -598.7336 -598.7336 1.2489562e-07 4.0997948e-07 -3.1759559e-07 2.8230295e-07 -598.7336 0 90482 -598.7336 -598.7336 -1.1770248e-08 -2.9019343e-08 -1.2387639e-08 6.0962366e-09 -598.7336 0 Loop time of 0.990643 on 1 procs for 663 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.733578781 -598.733599518 -598.733599518 Force two-norm initial, final = 0.14408 2.26933e-10 Force max component initial, final = 0.126928 4.91568e-11 Final line search alpha, max atom move = 1 4.91568e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82163 | 0.82163 | 0.82163 | 0.0 | 82.94 Neigh | 0.031933 | 0.031933 | 0.031933 | 0.0 | 3.22 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 3.64 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.1003 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52174 ave 52174 max 52174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52174 Ave neighs/atom = 449.776 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90482 -598.7443 -598.7443 -32.521658 22.411832 -33.872871 -86.103936 -598.7443 0 90500 -598.74432 -598.74432 -3.1814212 13.635797 -23.011825 -0.16823608 -598.74432 0 90600 -598.74432 -598.74432 -0.85255784 1.0581654 -3.4930651 -0.12277384 -598.74432 0 90700 -598.74432 -598.74432 0.0045623515 0.0033419662 0.0056896481 0.00465544 -598.74432 0 90800 -598.74432 -598.74432 3.2488035e-05 9.7450727e-05 2.5488223e-05 -2.5474846e-05 -598.74432 0 90900 -598.74432 -598.74432 -1.651437e-09 -6.6312911e-10 2.4545596e-09 -6.7457415e-09 -598.74432 0 90943 -598.74432 -598.74432 8.4170925e-09 1.6998624e-08 9.4878288e-09 -1.2351756e-09 -598.74432 0 Loop time of 0.807854 on 1 procs for 461 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.744296105 -598.744323522 -598.744323522 Force two-norm initial, final = 0.165673 5.24115e-11 Force max component initial, final = 0.145855 2.87942e-11 Final line search alpha, max atom move = 1 2.87942e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66409 | 0.66409 | 0.66409 | 0.0 | 82.20 Neigh | 0.038429 | 0.038429 | 0.038429 | 0.0 | 4.76 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 3.15 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.06 Other | | 0.07931 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52190 ave 52190 max 52190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52190 Ave neighs/atom = 449.914 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90943 -598.75639 -598.75639 -36.698844 25.428287 -38.360903 -97.163917 -598.75639 0 91000 -598.75643 -598.75643 1.1746139 1.3968591 0.5922616 1.534721 -598.75643 0 91100 -598.75643 -598.75643 0.048305548 0.11524784 0.13588093 -0.10621213 -598.75643 0 91200 -598.75643 -598.75643 0.011974621 0.033382863 -0.024175109 0.02671611 -598.75643 0 91300 -598.75643 -598.75643 1.1312854e-05 6.1758834e-05 0.00020176321 -0.00022958348 -598.75643 0 91400 -598.75643 -598.75643 1.9142674e-08 1.5348972e-07 1.5335927e-07 -2.4942097e-07 -598.75643 0 91444 -598.75643 -598.75643 -6.7251102e-08 -5.6696687e-08 -4.8209105e-08 -9.6847514e-08 -598.75643 0 Loop time of 0.813233 on 1 procs for 501 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.756393958 -598.756428913 -598.756428913 Force two-norm initial, final = 0.18709 2.77248e-10 Force max component initial, final = 0.164588 1.64052e-10 Final line search alpha, max atom move = 1 1.64052e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64549 | 0.64549 | 0.64549 | 0.0 | 79.37 Neigh | 0.048486 | 0.048486 | 0.048486 | 0.0 | 5.96 Comm | 0.043546 | 0.043546 | 0.043546 | 0.0 | 5.35 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.0751 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91444 -598.76986 -598.76986 -40.828069 28.45975 -42.85077 -108.09319 -598.76986 0 91500 -598.7699 -598.7699 -1.0263587 -2.9752935 0.94687819 -1.0506608 -598.7699 0 91600 -598.7699 -598.7699 -0.13059577 0.28407453 -0.084705789 -0.59115606 -598.7699 0 91700 -598.7699 -598.7699 -0.0047262138 0.022939014 0.0367154 -0.073833055 -598.7699 0 91800 -598.7699 -598.7699 0.0061095924 0.08926953 -0.055300973 -0.015639779 -598.7699 0 91900 -598.7699 -598.7699 -6.1530196e-05 -0.00016498608 -5.5331457e-05 3.5726947e-05 -598.7699 0 92000 -598.7699 -598.7699 -1.0650223e-05 -1.444134e-05 -4.3187128e-06 -1.3190617e-05 -598.7699 0 92028 -598.7699 -598.7699 -7.7378887e-07 -1.744979e-06 -4.2904579e-07 -1.4734179e-07 -598.7699 0 Loop time of 1.05464 on 1 procs for 584 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.769859527 -598.769902844 -598.769902844 Force two-norm initial, final = 0.208308 5.74896e-09 Force max component initial, final = 0.183098 2.95575e-09 Final line search alpha, max atom move = 1 2.95575e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84842 | 0.84842 | 0.84842 | 0.0 | 80.45 Neigh | 0.040917 | 0.040917 | 0.040917 | 0.0 | 3.88 Comm | 0.046536 | 0.046536 | 0.046536 | 0.0 | 4.41 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.1181 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92028 -598.78468 -598.78468 -50.632173 19.141528 -48.624742 -122.4133 -598.78468 0 92100 -598.78473 -598.78473 -1.7475044 -4.1848775 -1.9894457 0.93180994 -598.78473 0 92200 -598.78473 -598.78473 0.21037454 1.1882448 0.27037074 -0.82749192 -598.78473 0 92300 -598.78473 -598.78473 -0.0042028989 -0.0044240686 -0.0056179645 -0.0025666638 -598.78473 0 92359 -598.78473 -598.78473 0.0021158872 0.0016221599 0.0013351798 0.003390322 -598.78473 0 Loop time of 0.544663 on 1 procs for 331 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.784680929 -598.784734936 -598.784734936 Force two-norm initial, final = 0.231573 6.81488e-06 Force max component initial, final = 0.207352 5.74276e-06 Final line search alpha, max atom move = 1 5.74276e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41045 | 0.41045 | 0.41045 | 0.0 | 75.36 Neigh | 0.063608 | 0.063608 | 0.063608 | 0.0 | 11.68 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 3.82 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.06 Other | | 0.04936 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92359 -598.8009 -598.8009 -54.720633 28.045721 -54.757501 -137.45012 -598.8009 0 92400 -598.80096 -598.80096 -4.8199091 -5.4816805 -8.2850115 -0.69303542 -598.80096 0 92500 -598.80097 -598.80097 -0.74536271 -0.96860862 -0.46899295 -0.79848655 -598.80097 0 92600 -598.80097 -598.80097 0.1487935 0.11655519 0.40311386 -0.07328855 -598.80097 0 92700 -598.80097 -598.80097 0.17075156 0.0220009 0.043009244 0.44724454 -598.80097 0 92800 -598.80097 -598.80097 0.043172775 0.089513377 0.041695752 -0.0016908056 -598.80097 0 92900 -598.80097 -598.80097 0.040266454 0.047851072 0.052071524 0.020876765 -598.80097 0 93000 -598.80097 -598.80097 0.0048598452 0.011989395 0.027271128 -0.024680987 -598.80097 0 93038 -598.80097 -598.80097 0.024644387 0.021933458 0.02401348 0.027986221 -598.80097 0 Loop time of 1.01045 on 1 procs for 679 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.800903216 -598.800968252 -598.800968252 Force two-norm initial, final = 0.261545 8.04674e-05 Force max component initial, final = 0.232818 4.74041e-05 Final line search alpha, max atom move = 1 4.74041e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8308 | 0.8308 | 0.8308 | 0.0 | 82.22 Neigh | 0.043817 | 0.043817 | 0.043817 | 0.0 | 4.34 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 3.69 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.09772 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93038 -598.81849 -598.81849 -47.248826 53.412927 -56.042828 -139.11658 -598.81849 0 93100 -598.81856 -598.81856 -9.6089718 -11.066986 -23.095438 5.3355079 -598.81856 0 93200 -598.81856 -598.81856 -0.64207849 -1.9205274 -1.672471 1.666763 -598.81856 0 93300 -598.81856 -598.81856 -0.020873661 0.20965633 0.18801653 -0.46029384 -598.81856 0 93400 -598.81856 -598.81856 -0.0019422268 -0.0091610113 0.0033569726 -2.2641793e-05 -598.81856 0 93500 -598.81856 -598.81856 0.00011146875 0.00012078335 8.464582e-05 0.00012897709 -598.81856 0 93578 -598.81856 -598.81856 -1.3377376e-07 2.4830308e-07 -4.2197703e-07 -2.2764733e-07 -598.81856 0 Loop time of 1.07722 on 1 procs for 540 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.818489253 -598.818561406 -598.818561406 Force two-norm initial, final = 0.276579 1.47401e-09 Force max component initial, final = 0.235636 7.14735e-10 Final line search alpha, max atom move = 1 7.14735e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81527 | 0.81527 | 0.81527 | 0.0 | 75.68 Neigh | 0.10622 | 0.10622 | 0.10622 | 0.0 | 9.86 Comm | 0.058705 | 0.058705 | 0.058705 | 0.0 | 5.45 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.09629 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93578 -598.83737 -598.83737 -56.869785 40.542303 -60.880419 -150.27124 -598.83737 0 93600 -598.83744 -598.83744 -10.113279 -3.2596042 -25.957618 -1.1226147 -598.83744 0 93700 -598.83745 -598.83745 1.7938859 2.6075969 4.0926042 -1.3185435 -598.83745 0 93800 -598.83745 -598.83745 0.62500983 -0.14820085 0.90639596 1.1168344 -598.83745 0 93900 -598.83745 -598.83745 -0.17016416 0.013428453 -0.27245898 -0.25146195 -598.83745 0 94000 -598.83745 -598.83745 -1.0437399e-05 9.4479056e-06 -1.4542359e-05 -2.6217742e-05 -598.83745 0 94100 -598.83745 -598.83745 -1.5498729e-08 -1.234324e-08 -2.7757503e-08 -6.3954447e-09 -598.83745 0 94137 -598.83745 -598.83745 -3.7966398e-08 2.1235438e-07 -1.4496658e-07 -1.81287e-07 -598.83745 0 Loop time of 1.02185 on 1 procs for 559 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.837370135 -598.837454232 -598.837454232 Force two-norm initial, final = 0.290765 5.39459e-10 Force max component initial, final = 0.254525 3.59669e-10 Final line search alpha, max atom move = 1 3.59669e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81768 | 0.81768 | 0.81768 | 0.0 | 80.02 Neigh | 0.071511 | 0.071511 | 0.071511 | 0.0 | 7.00 Comm | 0.033651 | 0.033651 | 0.033651 | 0.0 | 3.29 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.09824 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94137 -598.85752 -598.85752 -60.651314 43.68097 -65.376471 -160.25844 -598.85752 0 94200 -598.85762 -598.85762 -0.61422461 -3.5498505 -1.0562775 2.7634542 -598.85762 0 94300 -598.85762 -598.85762 0.20685197 0.5500914 0.072393293 -0.0019287739 -598.85762 0 94400 -598.85762 -598.85762 0.060957056 0.25169276 -0.15074889 0.081927298 -598.85762 0 94447 -598.85762 -598.85762 -0.0045267756 -0.019081929 -0.00032207632 0.0058236785 -598.85762 0 Loop time of 0.560725 on 1 procs for 310 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.857522144 -598.857619764 -598.857619764 Force two-norm initial, final = 0.310544 4.12597e-05 Force max component initial, final = 0.271435 3.23186e-05 Final line search alpha, max atom move = 1 3.23186e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42316 | 0.42316 | 0.42316 | 0.0 | 75.47 Neigh | 0.061682 | 0.061682 | 0.061682 | 0.0 | 11.00 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 3.58 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.06 Other | | 0.05539 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94447 -598.87898 -598.87898 -70.150684 38.724872 -71.186073 -177.99085 -598.87898 0 94500 -598.87909 -598.87909 -1.7935018 -5.2379732 3.2846978 -3.4272298 -598.87909 0 94600 -598.8791 -598.8791 0.36994055 -0.65775298 0.45449338 1.3130812 -598.8791 0 94700 -598.8791 -598.8791 -0.0034221203 -0.0020971774 -0.0043298867 -0.0038392968 -598.8791 0 94800 -598.8791 -598.8791 -6.6486236e-05 -0.0061552981 0.0028746725 0.0030811669 -598.8791 0 94900 -598.8791 -598.8791 -7.2464564e-08 -3.2978031e-08 -1.7530758e-07 -9.1080866e-09 -598.8791 0 94947 -598.8791 -598.8791 -6.3403818e-08 1.3614211e-08 -1.3470537e-07 -6.9120299e-08 -598.8791 0 Loop time of 1.30511 on 1 procs for 500 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.878983737 -598.879095327 -598.879095327 Force two-norm initial, final = 0.339681 2.67971e-10 Force max component initial, final = 0.301461 2.28144e-10 Final line search alpha, max atom move = 1 2.28144e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 83.51 Neigh | 0.050203 | 0.050203 | 0.050203 | 0.0 | 3.85 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 3.46 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.04 Other | | 0.1193 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94947 -598.90168 -598.90168 -65.163092 56.793315 -74.409812 -177.87278 -598.90168 0 95000 -598.90179 -598.90179 -4.9461934 -17.311083 0.60200428 1.8704981 -598.90179 0 95100 -598.9018 -598.9018 0.69642696 0.70735294 0.61430707 0.76762086 -598.9018 0 95118 -598.9018 -598.9018 0.10074404 0.094775059 0.12155579 0.085901272 -598.9018 0 Loop time of 0.428231 on 1 procs for 171 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.901675775 -598.90179528 -598.90179528 Force two-norm initial, final = 0.349545 0.000349484 Force max component initial, final = 0.301253 0.000205868 Final line search alpha, max atom move = 1 0.000205868 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25732 | 0.25732 | 0.25732 | 0.0 | 60.09 Neigh | 0.097831 | 0.097831 | 0.097831 | 0.0 | 22.85 Comm | 0.030317 | 0.030317 | 0.030317 | 0.0 | 7.08 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.04 Other | | 0.04253 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95118 -598.92555 -598.92555 -71.395872 53.259889 -78.767945 -188.67956 -598.92555 0 95200 -598.92568 -598.92568 -1.31836 -1.6191283 -0.4531096 -1.8828421 -598.92568 0 95300 -598.92568 -598.92568 0.16693144 0.11528856 0.34472912 0.040776642 -598.92568 0 95400 -598.92568 -598.92568 0.031187138 0.075534552 -0.0021475632 0.020174427 -598.92568 0 95500 -598.92568 -598.92568 5.2573694e-07 0.00024872955 -0.00024771287 5.6053805e-07 -598.92568 0 95600 -598.92568 -598.92568 -9.8505789e-08 9.0456571e-08 -2.070174e-07 -1.7895654e-07 -598.92568 0 95604 -598.92568 -598.92568 6.5470273e-08 8.276606e-08 1.2896151e-07 -1.531675e-08 -598.92568 0 Loop time of 1.13359 on 1 procs for 486 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.925547091 -598.92568122 -598.92568122 Force two-norm initial, final = 0.367485 2.71944e-10 Force max component initial, final = 0.319548 2.18405e-10 Final line search alpha, max atom move = 1 2.18405e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8724 | 0.8724 | 0.8724 | 0.0 | 76.96 Neigh | 0.10499 | 0.10499 | 0.10499 | 0.0 | 9.26 Comm | 0.031932 | 0.031932 | 0.031932 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.1236 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95604 -598.95058 -598.95058 -69.131264 65.743934 -83.369866 -189.76786 -598.95058 0 95700 -598.95072 -598.95072 0.93228082 6.3413761 -7.2258866 3.681353 -598.95072 0 95800 -598.95072 -598.95072 0.30334779 0.5812559 0.32152118 0.0072663064 -598.95072 0 95900 -598.95072 -598.95072 -0.067572078 0.58575877 0.009639459 -0.79811446 -598.95072 0 96000 -598.95072 -598.95072 0.0086334354 -0.007408801 0.017207254 0.016101853 -598.95072 0 96100 -598.95072 -598.95072 1.391486e-05 7.6455859e-05 -2.2567899e-05 -1.2143379e-05 -598.95072 0 96161 -598.95072 -598.95072 -7.6585618e-05 9.8260494e-05 -7.8489064e-05 -0.00024952828 -598.95072 0 Loop time of 1.39093 on 1 procs for 557 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.950579057 -598.950721722 -598.950721722 Force two-norm initial, final = 0.378477 4.75138e-07 Force max component initial, final = 0.321383 4.22593e-07 Final line search alpha, max atom move = 1 4.22593e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 78.56 Neigh | 0.091884 | 0.091884 | 0.091884 | 0.0 | 6.61 Comm | 0.037295 | 0.037295 | 0.037295 | 0.0 | 2.68 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.1682 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96161 -598.97671 -598.97671 -78.058356 59.664713 -87.820958 -206.01882 -598.97671 0 96200 -598.97686 -598.97686 10.37725 2.429208 10.827351 17.875191 -598.97686 0 96300 -598.97687 -598.97687 1.910671 -0.80602144 4.4883985 2.0496359 -598.97687 0 96400 -598.97687 -598.97687 -0.82038867 0.49543161 -1.5950887 -1.361509 -598.97687 0 96500 -598.97687 -598.97687 -0.13352437 0.49685649 -0.47451787 -0.42291173 -598.97687 0 96600 -598.97687 -598.97687 0.010675211 0.019733396 -0.0033093376 0.015601575 -598.97687 0 96700 -598.97687 -598.97687 0.00092878403 -0.00015095036 0.0013814998 0.0015558027 -598.97687 0 96702 -598.97687 -598.97687 0.0032430996 0.0017924761 0.0061679176 0.001768905 -598.97687 0 Loop time of 1.79933 on 1 procs for 541 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.976711282 -598.976870788 -598.976870788 Force two-norm initial, final = 0.403008 1.14024e-05 Force max component initial, final = 0.348895 1.04452e-05 Final line search alpha, max atom move = 1 1.04452e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 75.01 Neigh | 0.24395 | 0.24395 | 0.24395 | 0.0 | 13.56 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 1.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.03 Other | | 0.1708 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96702 -599.00389 -599.00389 -81.094007 62.997512 -92.264888 -214.01464 -599.00389 0 96800 -599.00407 -599.00407 0.50767974 0.7136387 0.12311032 0.68629021 -599.00407 0 96900 -599.00407 -599.00407 0.016246354 -0.039670627 -0.064808781 0.15321847 -599.00407 0 96995 -599.00407 -599.00407 -4.7864171e-05 -0.0001631061 -0.00037572652 0.00039524012 -599.00407 0 Loop time of 1.02307 on 1 procs for 293 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.003894003 -599.004066493 -599.004066493 Force two-norm initial, final = 0.419743 9.96063e-07 Force max component initial, final = 0.362426 6.69328e-07 Final line search alpha, max atom move = 1 6.69328e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79512 | 0.79512 | 0.79512 | 0.0 | 77.72 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 14.62 Comm | 0.032461 | 0.032461 | 0.032461 | 0.0 | 3.17 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.03 Other | | 0.04559 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96995 -599.03207 -599.03207 -83.965978 66.364572 -96.70169 -221.56081 -599.03207 0 97000 -599.03218 -599.03218 60.074938 221.80541 55.984423 -97.565017 -599.03218 0 97100 -599.03225 -599.03225 -5.0678489 -5.1133464 -2.7357683 -7.354432 -599.03225 0 97200 -599.03226 -599.03226 0.32382936 -0.2137244 1.0471377 0.13807481 -599.03226 0 97300 -599.03226 -599.03226 0.00066833201 0.00090750859 0.0012502321 -0.00015274466 -599.03226 0 97357 -599.03226 -599.03226 5.0300216e-06 -0.00021506916 0.00025834184 -2.8182613e-05 -599.03226 0 Loop time of 1.21443 on 1 procs for 362 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.032070227 -599.032255502 -599.032255502 Force two-norm initial, final = 0.435799 5.85481e-07 Force max component initial, final = 0.375193 4.37469e-07 Final line search alpha, max atom move = 1 4.37469e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89235 | 0.89235 | 0.89235 | 0.0 | 73.48 Neigh | 0.16533 | 0.16533 | 0.16533 | 0.0 | 13.61 Comm | 0.039709 | 0.039709 | 0.039709 | 0.0 | 3.27 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.03 Other | | 0.1166 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97357 -599.06118 -599.06118 -86.648261 69.772836 -101.10631 -228.61131 -599.06118 0 97400 -599.06136 -599.06136 -4.1128114 -16.86518 -5.1409737 9.6677199 -599.06136 0 97500 -599.06138 -599.06138 0.52113538 0.11006425 0.62076368 0.83257822 -599.06138 0 97600 -599.06138 -599.06138 5.6024192e-05 7.4239664e-05 -0.0029736258 0.0030674588 -599.06138 0 97700 -599.06138 -599.06138 -3.6631295e-08 0.00016613026 -0.00015176095 -1.4479203e-05 -599.06138 0 97800 -599.06138 -599.06138 -1.4201991e-07 -5.0131139e-08 -2.6336193e-07 -1.1256667e-07 -599.06138 0 97896 -599.06138 -599.06138 -1.9839513e-08 -2.101987e-08 -2.0667839e-08 -1.7830829e-08 -599.06138 0 Loop time of 1.74299 on 1 procs for 539 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.061181143 -599.061378847 -599.061378847 Force two-norm initial, final = 0.451096 6.44138e-11 Force max component initial, final = 0.387121 3.55924e-11 Final line search alpha, max atom move = 1 3.55924e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 74.33 Neigh | 0.22076 | 0.22076 | 0.22076 | 0.0 | 12.67 Comm | 0.061244 | 0.061244 | 0.061244 | 0.0 | 3.51 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.03 Other | | 0.1647 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52277 ave 52277 max 52277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52277 Ave neighs/atom = 450.664 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97896 -599.09116 -599.09116 -89.126972 73.221817 -105.48093 -235.1218 -599.09116 0 97900 -599.09124 -599.09124 -87.182023 58.745394 50.539452 -370.83092 -599.09124 0 98000 -599.09137 -599.09137 0.084570525 2.2391663 1.2487714 -3.2342261 -599.09137 0 98100 -599.09137 -599.09137 -0.38191585 -0.65020127 -0.16038515 -0.33516113 -599.09137 0 98200 -599.09137 -599.09137 0.20766099 0.27808918 0.39897638 -0.054082573 -599.09137 0 98300 -599.09137 -599.09137 -0.00014750664 -0.00041818115 -0.00031151114 0.00028717238 -599.09137 0 98400 -599.09137 -599.09137 -1.6556664e-08 -2.1905051e-07 -7.2189466e-08 2.4156998e-07 -599.09137 0 98403 -599.09137 -599.09137 3.3415992e-09 9.4603228e-09 -4.4315081e-09 4.9959829e-09 -599.09137 0 Loop time of 1.66486 on 1 procs for 507 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.09116184 -599.091371463 -599.091371463 Force two-norm initial, final = 0.465573 8.39392e-11 Force max component initial, final = 0.398132 1.97726e-11 Final line search alpha, max atom move = 1 1.97726e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3441 | 1.3441 | 1.3441 | 0.0 | 80.73 Neigh | 0.15469 | 0.15469 | 0.15469 | 0.0 | 9.29 Comm | 0.043774 | 0.043774 | 0.043774 | 0.0 | 2.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.03 Other | | 0.1216 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52277 ave 52277 max 52277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52277 Ave neighs/atom = 450.664 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98403 -599.12194 -599.12194 -97.112508 74.55844 -121.35351 -244.54246 -599.12194 0 98500 -599.12216 -599.12216 1.4022366 -3.9089496 5.4276246 2.6880348 -599.12216 0 98600 -599.12217 -599.12217 0.83584131 1.5242469 0.846906 0.136371 -599.12217 0 98700 -599.12217 -599.12217 0.13521423 0.12507624 -0.062357769 0.34292421 -599.12217 0 98800 -599.12217 -599.12217 0.0089301196 0.0036928357 0.0030960467 0.020001476 -599.12217 0 98815 -599.12217 -599.12217 -0.03071374 -0.032604739 -0.027423201 -0.032113279 -599.12217 0 Loop time of 1.44222 on 1 procs for 412 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.121941591 -599.122165921 -599.122165921 Force two-norm initial, final = 0.491182 0.000126014 Force max component initial, final = 0.41407 5.52048e-05 Final line search alpha, max atom move = 1 5.52048e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 71.47 Neigh | 0.21663 | 0.21663 | 0.21663 | 0.0 | 15.02 Comm | 0.043921 | 0.043921 | 0.043921 | 0.0 | 3.05 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.03 Other | | 0.1503 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52293 ave 52293 max 52293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52293 Ave neighs/atom = 450.802 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98815 -599.15346 -599.15346 -93.45872 80.23015 -114.20197 -246.40434 -599.15346 0 98900 -599.15369 -599.15369 2.8532056 -1.2711225 1.5427093 8.28803 -599.15369 0 99000 -599.15369 -599.15369 0.050400117 0.19589029 0.20183751 -0.24652745 -599.15369 0 99100 -599.15369 -599.15369 0.023173391 0.017969261 0.023281209 0.028269704 -599.15369 0 99200 -599.15369 -599.15369 0.00028089273 0.00028616741 0.00025491774 0.00030159304 -599.15369 0 99299 -599.15369 -599.15369 -3.2422065e-08 -2.3551701e-08 -2.4446712e-08 -4.926778e-08 -599.15369 0 Loop time of 1.56898 on 1 procs for 484 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.153463808 -599.153694825 -599.153694825 Force two-norm initial, final = 0.491933 1.43592e-10 Force max component initial, final = 0.417208 8.34201e-11 Final line search alpha, max atom move = 1 8.34201e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 79.35 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 13.33 Comm | 0.029896 | 0.029896 | 0.029896 | 0.0 | 1.91 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.03 Other | | 0.08432 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52309 ave 52309 max 52309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52309 Ave neighs/atom = 450.94 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99299 -599.18562 -599.18562 -95.179055 83.836708 -118.41194 -250.96193 -599.18562 0 99300 -599.18563 -599.18563 46.492699 98.091076 25.297646 16.089375 -599.18563 0 99400 -599.18585 -599.18585 5.472833 2.8440202 1.9244834 11.649995 -599.18585 0 99500 -599.18586 -599.18586 -1.7299976 -2.5583731 -2.9873515 0.35573182 -599.18586 0 99600 -599.18586 -599.18586 -0.025536601 -0.46430769 0.20211594 0.18558195 -599.18586 0 99700 -599.18586 -599.18586 -0.0040599252 -0.030456968 0.01891922 -0.00064202752 -599.18586 0 99800 -599.18586 -599.18586 -1.8306552e-06 6.1632502e-06 -1.521743e-05 3.5622141e-06 -599.18586 0 99899 -599.18586 -599.18586 -4.8674322e-08 -2.8786801e-08 -1.3716446e-08 -1.0351972e-07 -599.18586 0 Loop time of 1.90478 on 1 procs for 600 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.18561577 -599.185856426 -599.185856426 Force two-norm initial, final = 0.503464 1.86749e-10 Force max component initial, final = 0.42491 1.75273e-10 Final line search alpha, max atom move = 1 1.75273e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 76.83 Neigh | 0.17294 | 0.17294 | 0.17294 | 0.0 | 9.08 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 6.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.1349 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52309 ave 52309 max 52309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52309 Ave neighs/atom = 450.94 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99899 -599.21831 -599.21831 -96.645349 87.453375 -122.58714 -254.80228 -599.21831 0 99900 -599.21832 -599.21832 47.741774 100.58157 25.334804 17.308948 -599.21832 0 100000 -599.21855 -599.21855 -2.9745447 -0.41070134 0.81661573 -9.3295486 -599.21855 0 100100 -599.21856 -599.21856 -0.32372266 -0.5075354 -0.1877549 -0.27587769 -599.21856 0 100200 -599.21856 -599.21856 -0.00036944897 0.00031574992 0.00019086079 -0.0016149576 -599.21856 0 100229 -599.21856 -599.21856 0.00012295204 0.00013893729 0.0001394925 9.0426338e-05 -599.21856 0 Loop time of 1.14435 on 1 procs for 330 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.218307507 -599.218556293 -599.218556293 Force two-norm initial, final = 0.513911 3.69642e-07 Force max component initial, final = 0.431397 2.36165e-07 Final line search alpha, max atom move = 1 2.36165e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86183 | 0.86183 | 0.86183 | 0.0 | 75.31 Neigh | 0.17026 | 0.17026 | 0.17026 | 0.0 | 14.88 Comm | 0.046768 | 0.046768 | 0.046768 | 0.0 | 4.09 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.03 Other | | 0.06501 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52309 ave 52309 max 52309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52309 Ave neighs/atom = 450.94 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100229 -599.25144 -599.25144 -97.802231 91.111412 -126.68826 -257.82985 -599.25144 0 100300 -599.25169 -599.25169 -31.193822 -57.353369 -14.997546 -21.230551 -599.25169 0 100400 -599.25169 -599.25169 0.040972989 1.04013 -2.0167436 1.0995325 -599.25169 0 100500 -599.25169 -599.25169 0.013676142 0.0064976084 0.015734388 0.018796428 -599.25169 0 100577 -599.25169 -599.25169 -0.00026553717 3.6221249e-05 0.0010894357 -0.0019222685 -599.25169 0 Loop time of 1.18745 on 1 procs for 348 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.251435872 -599.251691371 -599.251691371 Force two-norm initial, final = 0.523144 4.18761e-06 Force max component initial, final = 0.436507 3.25444e-06 Final line search alpha, max atom move = 1 3.25444e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83185 | 0.83185 | 0.83185 | 0.0 | 70.05 Neigh | 0.18255 | 0.18255 | 0.18255 | 0.0 | 15.37 Comm | 0.060302 | 0.060302 | 0.060302 | 0.0 | 5.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.03 Other | | 0.1123 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52301 ave 52301 max 52301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52301 Ave neighs/atom = 450.871 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100577 -599.28489 -599.28489 -98.625299 94.809101 -130.70287 -259.98213 -599.28489 0 100600 -599.28512 -599.28512 -1.8130426 23.131575 4.6361582 -33.206861 -599.28512 0 100700 -599.28515 -599.28515 3.5719341 -3.7127735 13.590602 0.83797371 -599.28515 0 100800 -599.28515 -599.28515 -0.040300403 -0.2452775 1.1462154 -1.0218391 -599.28515 0 100900 -599.28515 -599.28515 -0.093961891 -0.22448234 0.056371006 -0.11377434 -599.28515 0 101000 -599.28515 -599.28515 -0.017700471 -0.025132173 -0.016830084 -0.011139155 -599.28515 0 101087 -599.28515 -599.28515 -8.180254e-06 -3.3017026e-06 -5.9239528e-06 -1.5315107e-05 -599.28515 0 Loop time of 1.68105 on 1 procs for 510 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.284888874 -599.285149475 -599.285149475 Force two-norm initial, final = 0.531076 5.44057e-08 Force max component initial, final = 0.440135 2.59278e-08 Final line search alpha, max atom move = 1 2.59278e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3408 | 1.3408 | 1.3408 | 0.0 | 79.76 Neigh | 0.18817 | 0.18817 | 0.18817 | 0.0 | 11.19 Comm | 0.059686 | 0.059686 | 0.059686 | 0.0 | 3.55 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.03 Other | | 0.09178 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52349 ave 52349 max 52349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52349 Ave neighs/atom = 451.284 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101087 -599.31856 -599.31856 -104.82913 95.454469 -134.94218 -274.99967 -599.31856 0 101100 -599.31878 -599.31878 -3.701621 -60.421686 2.2063851 47.110438 -599.31878 0 101200 -599.31883 -599.31883 1.0283187 1.0251123 -2.0609944 4.1208383 -599.31883 0 101300 -599.31883 -599.31883 0.0044468638 0.0020391086 0.0056061952 0.0056952875 -599.31883 0 101400 -599.31883 -599.31883 0.0027991318 0.0046587489 0.00081031131 0.0029283352 -599.31883 0 101433 -599.31883 -599.31883 -4.9588058e-05 0.00013655886 -0.00029995469 1.4631654e-05 -599.31883 0 Loop time of 1.17633 on 1 procs for 346 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.318555652 -599.318826786 -599.318826786 Force two-norm initial, final = 0.555852 1.47932e-06 Force max component initial, final = 0.465542 5.07777e-07 Final line search alpha, max atom move = 1 5.07777e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88955 | 0.88955 | 0.88955 | 0.0 | 75.62 Neigh | 0.13827 | 0.13827 | 0.13827 | 0.0 | 11.75 Comm | 0.066085 | 0.066085 | 0.066085 | 0.0 | 5.62 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.03 Other | | 0.08197 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52378 ave 52378 max 52378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52378 Ave neighs/atom = 451.534 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101433 -599.35232 -599.35232 -99.203537 102.34453 -138.45797 -261.49717 -599.35232 0 101500 -599.35257 -599.35257 -14.887045 -23.218696 -15.381156 -6.0612843 -599.35257 0 101600 -599.35258 -599.35258 -0.41837741 -0.31563933 -0.65341361 -0.2860793 -599.35258 0 101700 -599.35258 -599.35258 -0.0012612823 -0.00025112815 -0.0024647069 -0.0010680118 -599.35258 0 101800 -599.35258 -599.35258 -5.2993776e-07 -8.585149e-05 9.2213775e-05 -7.9520982e-06 -599.35258 0 101858 -599.35258 -599.35258 2.7577939e-09 7.826257e-09 -2.3775924e-09 2.8247172e-09 -599.35258 0 Loop time of 1.3764 on 1 procs for 425 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.352316787 -599.352582118 -599.352582118 Force two-norm initial, final = 0.542884 1.29057e-10 Force max component initial, final = 0.442667 2.37535e-11 Final line search alpha, max atom move = 1 2.37535e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 75.20 Neigh | 0.15393 | 0.15393 | 0.15393 | 0.0 | 11.18 Comm | 0.058088 | 0.058088 | 0.058088 | 0.0 | 4.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.03 Other | | 0.1288 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52362 ave 52362 max 52362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52362 Ave neighs/atom = 451.397 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101858 -599.386 -599.386 -98.861366 106.14716 -142.13445 -260.5968 -599.386 0 101900 -599.38625 -599.38625 -4.8856907 12.521371 -6.6652679 -20.513176 -599.38625 0 102000 -599.38626 -599.38626 0.21751544 -0.51751356 -0.071415025 1.2414749 -599.38626 0 102100 -599.38626 -599.38626 -0.035806397 -0.019534685 -0.058024047 -0.029860458 -599.38626 0 102200 -599.38626 -599.38626 -0.021341628 -0.03844726 -0.029508264 0.0039306406 -599.38626 0 102300 -599.38626 -599.38626 1.0861265e-05 1.6110515e-05 -4.0177252e-06 2.0491005e-05 -599.38626 0 102400 -599.38626 -599.38626 5.2191741e-08 -6.9603118e-09 -1.7326121e-08 1.8086165e-07 -599.38626 0 102404 -599.38626 -599.38626 6.7023507e-09 -1.5490243e-09 -4.3334438e-07 4.5500045e-07 -599.38626 0 Loop time of 1.69234 on 1 procs for 546 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.386000113 -599.38626462 -599.38626462 Force two-norm initial, final = 0.54637 1.10141e-09 Force max component initial, final = 0.441127 7.70212e-10 Final line search alpha, max atom move = 1 7.70212e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3561 | 1.3561 | 1.3561 | 0.0 | 80.13 Neigh | 0.10794 | 0.10794 | 0.10794 | 0.0 | 6.38 Comm | 0.081003 | 0.081003 | 0.081003 | 0.0 | 4.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.1466 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52362 ave 52362 max 52362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52362 Ave neighs/atom = 451.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102404 -599.41948 -599.41948 -95.227662 109.40968 -153.70462 -241.38804 -599.41948 0 102500 -599.41973 -599.41973 -23.654361 -63.126445 -4.9557816 -2.880855 -599.41973 0 102600 -599.41974 -599.41974 0.51511272 1.1477044 0.42422689 -0.026593122 -599.41974 0 102700 -599.41974 -599.41974 0.070678568 0.1585146 -0.0061407818 0.059661889 -599.41974 0 102756 -599.41974 -599.41974 0.012550935 -0.027019189 0.050454146 0.014217848 -599.41974 0 Loop time of 1.1654 on 1 procs for 352 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.419475894 -599.419737746 -599.419737746 Force two-norm initial, final = 0.531518 0.000116952 Force max component initial, final = 0.408597 8.54022e-05 Final line search alpha, max atom move = 1 8.54022e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90866 | 0.90866 | 0.90866 | 0.0 | 77.97 Neigh | 0.12415 | 0.12415 | 0.12415 | 0.0 | 10.65 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 3.31 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.03 Other | | 0.09361 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52362 ave 52362 max 52362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52362 Ave neighs/atom = 451.397 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102756 -599.4526 -599.4526 -88.271364 118.97559 -149.0598 -234.72988 -599.4526 0 102800 -599.45283 -599.45283 24.691926 27.629648 16.862957 29.583173 -599.45283 0 102900 -599.45285 -599.45285 0.0066622079 0.16210953 -0.22118062 0.079057718 -599.45285 0 103000 -599.45285 -599.45285 -0.13690626 0.1885228 -0.20774818 -0.3914934 -599.45285 0 103075 -599.45285 -599.45285 0.025834392 0.045224178 -0.028356901 0.0606359 -599.45285 0 Loop time of 1.05278 on 1 procs for 319 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.452601742 -599.452847692 -599.452847692 Force two-norm initial, final = 0.524633 0.000166473 Force max component initial, final = 0.397311 0.000102635 Final line search alpha, max atom move = 1 0.000102635 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77224 | 0.77224 | 0.77224 | 0.0 | 73.35 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 12.47 Comm | 0.03624 | 0.03624 | 0.03624 | 0.0 | 3.44 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.03 Other | | 0.1126 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52362 ave 52362 max 52362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52362 Ave neighs/atom = 451.397 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103075 -599.48515 -599.48515 -95.065207 117.7011 -152.2731 -250.62362 -599.48515 0 103100 -599.48538 -599.48538 -5.2757378 -7.1351752 -8.549236 -0.14280218 -599.48538 0 103200 -599.4854 -599.4854 -2.1113081 -2.8684127 -2.6937787 -0.77173289 -599.4854 0 103300 -599.4854 -599.4854 0.033046729 0.010116768 -0.0094093179 0.098432737 -599.4854 0 103400 -599.4854 -599.4854 -8.9798798e-05 -0.00027708651 -0.0005665825 0.00057427261 -599.4854 0 103500 -599.4854 -599.4854 1.5410113e-06 1.3493234e-06 1.6479566e-06 1.6257537e-06 -599.4854 0 103573 -599.4854 -599.4854 1.0194256e-07 1.7078842e-08 7.4280746e-08 2.1446808e-07 -599.4854 0 Loop time of 1.53445 on 1 procs for 498 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.485151584 -599.485399935 -599.485399935 Force two-norm initial, final = 0.546683 4.12293e-10 Force max component initial, final = 0.4242 3.63007e-10 Final line search alpha, max atom move = 1 3.63007e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2346 | 1.2346 | 1.2346 | 0.0 | 80.46 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 6.67 Comm | 0.044552 | 0.044552 | 0.044552 | 0.0 | 2.90 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.016181 | 0.016181 | 0.016181 | 0.0 | 1.05 Other | | 0.1366 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52362 ave 52362 max 52362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52362 Ave neighs/atom = 451.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103573 -599.51696 -599.51696 -92.789564 121.52183 -155.23168 -244.65884 -599.51696 0 103600 -599.51718 -599.51718 -11.353175 -16.73465 -12.657588 -4.6672856 -599.51718 0 103700 -599.5172 -599.5172 -5.7251559 6.3406752 -16.13964 -7.3765023 -599.5172 0 103800 -599.5172 -599.5172 -1.0780985 -1.2914755 -1.31456 -0.62825991 -599.5172 0 103900 -599.5172 -599.5172 0.046125234 -0.20596086 -0.070360855 0.41469741 -599.5172 0 103980 -599.5172 -599.5172 0.0021534771 -0.00091991339 0.0026958137 0.0046845311 -599.5172 0 Loop time of 1.35181 on 1 procs for 407 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.516963656 -599.517201088 -599.517201088 Force two-norm initial, final = 0.543163 1.08967e-05 Force max component initial, final = 0.41409 7.92874e-06 Final line search alpha, max atom move = 1 7.92874e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99629 | 0.99629 | 0.99629 | 0.0 | 73.70 Neigh | 0.18058 | 0.18058 | 0.18058 | 0.0 | 13.36 Comm | 0.067118 | 0.067118 | 0.067118 | 0.0 | 4.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.03 Other | | 0.1073 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103980 -599.54783 -599.54783 -89.920575 125.37804 -157.99051 -237.14925 -599.54783 0 104000 -599.54803 -599.54803 1.0714504 14.090815 -19.48481 8.6083467 -599.54803 0 104100 -599.54805 -599.54805 0.90427318 1.1544819 0.29634391 1.2619938 -599.54805 0 104200 -599.54805 -599.54805 0.44168004 0.56142076 -0.69438445 1.4580038 -599.54805 0 104300 -599.54805 -599.54805 -0.11354088 -0.10806062 0.057065713 -0.28962774 -599.54805 0 104400 -599.54805 -599.54805 -0.0089664156 0.017818026 -0.056229868 0.011512595 -599.54805 0 104500 -599.54805 -599.54805 -0.0048915348 -0.0037673757 -0.008565874 -0.0023413546 -599.54805 0 104600 -599.54805 -599.54805 -0.0063562246 -0.0053556259 -0.0091825908 -0.0045304572 -599.54805 0 104669 -599.54805 -599.54805 0.00052938768 0.00011736813 -0.00015880788 0.0016296028 -599.54805 0 Loop time of 2.07983 on 1 procs for 689 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.547829645 -599.548054109 -599.548054109 Force two-norm initial, final = 0.537711 5.71196e-06 Force max component initial, final = 0.401367 2.75807e-06 Final line search alpha, max atom move = 1 2.75807e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 78.83 Neigh | 0.10359 | 0.10359 | 0.10359 | 0.0 | 4.98 Comm | 0.10696 | 0.10696 | 0.10696 | 0.0 | 5.14 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.03 Other | | 0.2288 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104669 -599.57757 -599.57757 -92.22243 115.71294 -163.41185 -228.96838 -599.57757 0 104700 -599.57776 -599.57776 -19.467453 -7.8829328 -59.880953 9.3615279 -599.57776 0 104800 -599.57778 -599.57778 0.62294626 1.4256318 -0.25372643 0.69693341 -599.57778 0 104900 -599.57778 -599.57778 -0.0031259032 -0.016354268 -0.09154216 0.098518718 -599.57778 0 105000 -599.57778 -599.57778 0.0038288873 0.0039482934 0.010466568 -0.0029281999 -599.57778 0 105021 -599.57778 -599.57778 0.00014149826 0.00060277469 3.2191966e-05 -0.00021047187 -599.57778 0 Loop time of 1.13583 on 1 procs for 352 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.577566511 -599.577776495 -599.577776495 Force two-norm initial, final = 0.525121 1.49942e-06 Force max component initial, final = 0.387508 1.02007e-06 Final line search alpha, max atom move = 1 1.02007e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88959 | 0.88959 | 0.88959 | 0.0 | 78.32 Neigh | 0.11242 | 0.11242 | 0.11242 | 0.0 | 9.90 Comm | 0.037147 | 0.037147 | 0.037147 | 0.0 | 3.27 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.03 Other | | 0.09622 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105021 -599.60595 -599.60595 -82.435916 132.9248 -162.7984 -217.43414 -599.60595 0 105100 -599.60614 -599.60614 -3.0236653 -0.65186227 -7.9951831 -0.42395048 -599.60614 0 105200 -599.60614 -599.60614 0.52616781 -0.23086254 1.5319644 0.27740152 -599.60614 0 105300 -599.60614 -599.60614 -0.51835803 -0.34969506 -1.4764043 0.27102526 -599.60614 0 105400 -599.60614 -599.60614 0.0092635508 0.025304551 0.038361233 -0.035875131 -599.60614 0 105500 -599.60614 -599.60614 -3.802313e-06 -4.8503665e-06 -1.869388e-06 -4.6871846e-06 -599.60614 0 105522 -599.60614 -599.60614 -1.0237588e-05 -8.9142429e-06 -9.912333e-06 -1.1886189e-05 -599.60614 0 Loop time of 1.56731 on 1 procs for 501 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.605951258 -599.606142909 -599.606142909 Force two-norm initial, final = 0.521187 3.14861e-08 Force max component initial, final = 0.367976 2.01158e-08 Final line search alpha, max atom move = 1 2.01158e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 76.83 Neigh | 0.16574 | 0.16574 | 0.16574 | 0.0 | 10.57 Comm | 0.073386 | 0.073386 | 0.073386 | 0.0 | 4.68 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1233 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105522 -599.63274 -599.63274 -77.716057 136.67476 -164.75602 -205.06691 -599.63274 0 105600 -599.63291 -599.63291 -12.073812 -6.0015723 -14.217068 -16.002796 -599.63291 0 105700 -599.63291 -599.63291 -0.0004104389 -0.011296471 0.011439389 -0.0013742346 -599.63291 0 105730 -599.63291 -599.63291 0.0015805822 -0.0074860572 0.0097807989 0.0024470048 -599.63291 0 Loop time of 0.802173 on 1 procs for 208 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.632738591 -599.632910847 -599.632910847 Force two-norm initial, final = 0.510226 4.71913e-05 Force max component initial, final = 0.347036 1.65522e-05 Final line search alpha, max atom move = 1 1.65522e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 67.98 Neigh | 0.16248 | 0.16248 | 0.16248 | 0.0 | 20.26 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 3.92 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Other | | 0.0626 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52354 ave 52354 max 52354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52354 Ave neighs/atom = 451.328 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105730 -599.6577 -599.6577 -72.331696 140.34802 -166.39049 -190.95262 -599.6577 0 105800 -599.65784 -599.65784 3.8456316 0.43503104 11.536301 -0.43443718 -599.65784 0 105900 -599.65785 -599.65785 -0.25153121 -0.85254654 0.2645549 -0.166602 -599.65785 0 106000 -599.65785 -599.65785 -7.3098866e-05 -0.00013917723 -0.00013493557 5.4816204e-05 -599.65785 0 106100 -599.65785 -599.65785 3.101167e-08 1.4927186e-05 -4.879869e-06 -9.9542817e-06 -599.65785 0 106109 -599.65785 -599.65785 1.4668122e-06 4.0402862e-06 8.7817666e-08 2.7233275e-07 -599.65785 0 Loop time of 1.19093 on 1 procs for 379 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.657695506 -599.657846756 -599.657846756 Force two-norm initial, final = 0.497629 7.77235e-09 Force max component initial, final = 0.323141 6.83674e-09 Final line search alpha, max atom move = 1 6.83674e-09 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89758 | 0.89758 | 0.89758 | 0.0 | 75.37 Neigh | 0.096488 | 0.096488 | 0.096488 | 0.0 | 8.10 Comm | 0.029972 | 0.029972 | 0.029972 | 0.0 | 2.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.03 Other | | 0.1664 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106109 -599.68058 -599.68058 -66.270381 143.94322 -167.70637 -175.048 -599.68058 0 106200 -599.68071 -599.68071 -1.5391667 -2.2459291 -0.36242218 -2.0091487 -599.68071 0 106300 -599.68071 -599.68071 0.16554683 0.79722391 0.0085738066 -0.30915722 -599.68071 0 106400 -599.68071 -599.68071 0.22481579 0.82294264 -0.52608317 0.37758789 -599.68071 0 106500 -599.68071 -599.68071 -0.010466177 -0.013071529 -0.0067490533 -0.011577948 -599.68071 0 106600 -599.68071 -599.68071 -7.5313749e-06 -7.3827987e-06 -9.6318815e-06 -5.5794445e-06 -599.68071 0 106646 -599.68071 -599.68071 -7.1782221e-09 -4.5817583e-08 -7.4475488e-08 9.8758405e-08 -599.68071 0 Loop time of 1.59996 on 1 procs for 537 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.680581634 -599.680711086 -599.680711086 Force two-norm initial, final = 0.483685 4.14478e-10 Force max component initial, final = 0.296219 1.67122e-10 Final line search alpha, max atom move = 1 1.67122e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 77.01 Neigh | 0.089097 | 0.089097 | 0.089097 | 0.0 | 5.57 Comm | 0.053212 | 0.053212 | 0.053212 | 0.0 | 3.33 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.04 Other | | 0.2249 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106646 -599.70115 -599.70115 -59.516756 147.41603 -168.65471 -157.31159 -599.70115 0 106700 -599.70126 -599.70126 2.597941 1.6374306 2.8506737 3.3057187 -599.70126 0 106800 -599.70126 -599.70126 1.3127561 0.43498208 0.34475268 3.1585336 -599.70126 0 106900 -599.70126 -599.70126 -4.4217473e-05 -0.0011891858 0.00083762736 0.00021890605 -599.70126 0 107000 -599.70126 -599.70126 -1.5512757e-08 5.4835403e-08 -4.3556591e-08 -5.7817085e-08 -599.70126 0 107088 -599.70126 -599.70126 1.030638e-08 1.6012583e-08 1.0438397e-08 4.4681597e-09 -599.70126 0 Loop time of 1.34955 on 1 procs for 442 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.70115304 -599.701260198 -599.701260198 Force two-norm initial, final = 0.46868 4.00563e-11 Force max component initial, final = 0.285393 2.70943e-11 Final line search alpha, max atom move = 1 2.70943e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 76.86 Neigh | 0.12092 | 0.12092 | 0.12092 | 0.0 | 8.96 Comm | 0.064216 | 0.064216 | 0.064216 | 0.0 | 4.76 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.03 Other | | 0.1267 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107088 -599.71916 -599.71916 -52.066545 150.74735 -169.22408 -137.7229 -599.71916 0 107100 -599.71923 -599.71923 -24.305854 4.3670258 -22.29311 -54.991477 -599.71923 0 107200 -599.71925 -599.71925 -0.89318471 -2.3693465 0.9163624 -1.22657 -599.71925 0 107300 -599.71925 -599.71925 0.25819821 0.92955151 -0.02462846 -0.13032844 -599.71925 0 107400 -599.71925 -599.71925 0.39037017 0.36390082 0.24753788 0.55967182 -599.71925 0 107500 -599.71925 -599.71925 0.098574839 0.20651344 -0.032618017 0.1218291 -599.71925 0 107600 -599.71925 -599.71925 0.022514814 0.06737915 0.015087859 -0.014922567 -599.71925 0 107700 -599.71925 -599.71925 0.014197 0.02323234 0.011742908 0.0076157511 -599.71925 0 107702 -599.71925 -599.71925 0.0062835273 -0.00049925969 0.0063554091 0.012994433 -599.71925 0 Loop time of 1.76026 on 1 procs for 614 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.719163406 -599.719248613 -599.719248613 Force two-norm initial, final = 0.45311 2.69099e-05 Force max component initial, final = 0.286351 2.19885e-05 Final line search alpha, max atom move = 1 2.19885e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 78.85 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 7.85 Comm | 0.056132 | 0.056132 | 0.056132 | 0.0 | 3.19 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.03 Other | | 0.1771 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107702 -599.73437 -599.73437 -43.914744 153.90848 -169.38945 -116.26327 -599.73437 0 107800 -599.73443 -599.73443 -0.99409496 -0.50734428 -2.3128702 -0.16207037 -599.73443 0 107900 -599.73443 -599.73443 -0.019135615 -0.037487239 -0.033131264 0.013211657 -599.73443 0 108000 -599.73443 -599.73443 -0.019878631 -0.033290889 -0.030882494 0.0045374898 -599.73443 0 108100 -599.73443 -599.73443 1.5068716e-06 1.2427675e-05 2.5694845e-06 -1.0476545e-05 -599.73443 0 108200 -599.73443 -599.73443 -6.7201879e-08 2.3070029e-08 -2.0820328e-07 -1.6472383e-08 -599.73443 0 108248 -599.73443 -599.73443 -8.4553745e-08 -7.7260675e-09 -1.3868387e-07 -1.072513e-07 -599.73443 0 Loop time of 1.64842 on 1 procs for 546 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.734367163 -599.73443161 -599.73443161 Force two-norm initial, final = 0.437593 3.0366e-10 Force max component initial, final = 0.286625 2.34674e-10 Final line search alpha, max atom move = 1 2.34674e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 81.19 Neigh | 0.083203 | 0.083203 | 0.083203 | 0.0 | 5.05 Comm | 0.057754 | 0.057754 | 0.057754 | 0.0 | 3.50 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.04 Other | | 0.1684 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108248 -599.74652 -599.74652 -35.089276 156.87106 -169.15394 -92.984947 -599.74652 0 108300 -599.74657 -599.74657 1.3941294 -2.3252872 3.9265379 2.5811376 -599.74657 0 108400 -599.74657 -599.74657 0.017257683 0.023969409 0.0045333834 0.023270258 -599.74657 0 108500 -599.74657 -599.74657 4.6153761e-06 8.9706596e-05 -8.1596665e-05 5.7361982e-06 -599.74657 0 108600 -599.74657 -599.74657 6.0943011e-08 1.8986276e-07 1.5510861e-07 -1.6214234e-07 -599.74657 0 108650 -599.74657 -599.74657 5.4474e-09 2.0373915e-09 -3.9996327e-08 5.4301136e-08 -599.74657 0 Loop time of 1.05973 on 1 procs for 402 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.746522335 -599.746568143 -599.746568143 Force two-norm initial, final = 0.423005 1.2981e-10 Force max component initial, final = 0.286223 9.18824e-11 Final line search alpha, max atom move = 1 9.18824e-11 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87159 | 0.87159 | 0.87159 | 0.0 | 82.25 Neigh | 0.078544 | 0.078544 | 0.078544 | 0.0 | 7.41 Comm | 0.034902 | 0.034902 | 0.034902 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.04 Other | | 0.07415 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108650 -599.75539 -599.75539 -25.588806 159.60169 -168.48518 -67.882937 -599.75539 0 108700 -599.75542 -599.75542 -12.438151 -11.857492 -13.157536 -12.299425 -599.75542 0 108800 -599.75542 -599.75542 -0.53297286 0.44357708 -0.83875746 -1.2037382 -599.75542 0 108900 -599.75542 -599.75542 0.001355574 -0.031984914 0.032757293 0.0032943429 -599.75542 0 109000 -599.75542 -599.75542 -0.0036229986 0.0017709774 -0.010330679 -0.002309294 -599.75542 0 109010 -599.75542 -599.75542 -8.7484718e-06 -0.00016273694 0.00019990844 -6.341692e-05 -599.75542 0 Loop time of 0.811209 on 1 procs for 360 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.755393708 -599.755424042 -599.755424042 Force two-norm initial, final = 0.410313 8.03599e-07 Force max component initial, final = 0.285087 3.38269e-07 Final line search alpha, max atom move = 1 3.38269e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60655 | 0.60655 | 0.60655 | 0.0 | 74.77 Neigh | 0.094187 | 0.094187 | 0.094187 | 0.0 | 11.61 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 2.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Other | | 0.09009 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52370 ave 52370 max 52370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52370 Ave neighs/atom = 451.466 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109010 -599.76076 -599.76076 -15.446405 162.06793 -167.37994 -41.027206 -599.76076 0 109100 -599.76078 -599.76078 0.1602332 -0.46122507 0.70973972 0.23218494 -599.76078 0 109200 -599.76078 -599.76078 0.19517363 0.25469724 0.1205578 0.21026587 -599.76078 0 109300 -599.76078 -599.76078 0.21107573 0.20031394 0.066422343 0.36649092 -599.76078 0 109400 -599.76078 -599.76078 -0.044289202 -0.094062316 -0.029458568 -0.0093467218 -599.76078 0 109500 -599.76078 -599.76078 -4.2262191e-05 -0.00023667289 -0.00024094208 0.0003508284 -599.76078 0 109600 -599.76078 -599.76078 9.5053271e-07 1.3268428e-06 -1.5445527e-06 3.069308e-06 -599.76078 0 109643 -599.76078 -599.76078 2.0205058e-06 1.5568656e-06 3.6346364e-06 8.7001544e-07 -599.76078 0 Loop time of 1.43477 on 1 procs for 633 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.760756343 -599.760775444 -599.760775444 Force two-norm initial, final = 0.400725 6.92435e-09 Force max component initial, final = 0.283215 6.15021e-09 Final line search alpha, max atom move = 1 6.15021e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 87.53 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 1.57 Comm | 0.03283 | 0.03283 | 0.03283 | 0.0 | 2.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.05 Other | | 0.1227 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52415 ave 52415 max 52415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52415 Ave neighs/atom = 451.853 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109643 -599.7624 -599.7624 -4.6984858 164.23675 -165.83356 -12.498645 -599.7624 0 109700 -599.76241 -599.76241 -0.05449552 0.2830403 -0.12948718 -0.31703968 -599.76241 0 109800 -599.76241 -599.76241 -0.018389517 0.024319893 -0.20420497 0.12471653 -599.76241 0 109900 -599.76241 -599.76241 0.0020043799 0.00093084132 0.0032573837 0.0018249147 -599.76241 0 109965 -599.76241 -599.76241 -0.00023445917 0.00024295056 -0.0005185958 -0.00042773228 -599.76241 0 Loop time of 0.756108 on 1 procs for 322 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.762399168 -599.762412384 -599.762412384 Force two-norm initial, final = 0.395525 1.35888e-06 Force max component initial, final = 0.280597 8.77522e-07 Final line search alpha, max atom move = 1 8.77522e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65651 | 0.65651 | 0.65651 | 0.0 | 86.83 Neigh | 0.0043068 | 0.0043068 | 0.0043068 | 0.0 | 0.57 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 4.58 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.05 Other | | 0.06016 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52415 ave 52415 max 52415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52415 Ave neighs/atom = 451.853 Neighbor list builds = 4 Dangerous builds = 2 All done Total wall time: 0:03:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.53837 4.53837 4.53837 Created orthogonal box = (0 0 0) to (5.55835 3.20911 151.973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.41113 6.41822 7.86069 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7599 ghost atom cutoff = 13.7599 binsize = 6.87995, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -588.29002 -588.29002 31280.28 -2468.8546 -2468.8546 98778.551 -588.29002 0 100 -597.30133 -597.30133 -619.84143 -151.27844 503.79581 -2212.0416 -597.30133 0 200 -597.41444 -597.41444 379.27502 583.39174 299.39442 255.03888 -597.41444 0 300 -597.43672 -597.43672 -99.360452 -259.42415 13.477161 -52.134365 -597.43672 0 400 -597.43807 -597.43807 -83.10523 -192.06586 -35.841425 -21.408405 -597.43807 0 500 -597.43846 -597.43846 -29.455023 -39.601108 -32.090194 -16.673766 -597.43846 0 600 -597.4385 -597.4385 -28.401115 -32.239698 -13.580205 -39.383442 -597.4385 0 700 -597.75649 -597.75649 -3192.371 -5630.5721 -2516.5884 -1429.9524 -597.75649 0 800 -599.17277 -599.17277 1719.2931 2424.6919 749.44225 1983.745 -599.17277 0 900 -599.39976 -599.39976 -1927.9399 -1177.0514 -2648.7702 -1957.9982 -599.39976 0 1000 -599.45975 -599.45975 -494.1385 -613.17136 -45.112175 -824.13197 -599.45975 0 1100 -599.48768 -599.48768 77.783388 -798.61233 221.40432 810.55817 -599.48768 0 1200 -599.57733 -599.57733 32.490451 148.13712 -73.845022 23.179257 -599.57733 0 1300 -599.59615 -599.59615 -43.10766 -73.705091 -14.809095 -40.808793 -599.59615 0 1400 -599.61169 -599.61169 -29.55811 5.5998199 -70.835472 -23.438678 -599.61169 0 1500 -599.61234 -599.61234 14.493137 18.653404 42.706392 -17.880386 -599.61234 0 1600 -599.61259 -599.61259 3.4741822 -19.061155 22.728782 6.7549198 -599.61259 0 1700 -599.61275 -599.61275 -2.7085372 -0.17295909 -3.5121392 -4.4405132 -599.61275 0 1800 -599.61277 -599.61277 -5.189098 -6.3405635 -6.1437886 -3.082942 -599.61277 0 1900 -599.61279 -599.61279 -1.5511164 -5.3062021 3.0426217 -2.3897689 -599.61279 0 2000 -599.61279 -599.61279 -3.117159 -1.3546616 -3.9116584 -4.0851568 -599.61279 0 2100 -599.6128 -599.6128 -0.95437987 -2.3649817 -0.60500545 0.10684756 -599.6128 0 2200 -599.6128 -599.6128 0.58533578 1.0650415 -0.17446407 0.86542995 -599.6128 0 2300 -599.6128 -599.6128 0.84032282 1.9534745 -1.2666056 1.8340996 -599.6128 0 2400 -599.6128 -599.6128 0.050201306 0.33888323 0.68205793 -0.87033724 -599.6128 0 2500 -599.6128 -599.6128 -0.20449624 -0.19158673 -0.18175054 -0.24015144 -599.6128 0 2600 -599.6128 -599.6128 0.027073035 0.17508171 -0.046551406 -0.047311203 -599.6128 0 2700 -599.6128 -599.6128 -0.0080512359 -0.065253849 -0.039934129 0.08103427 -599.6128 0 2761 -599.6128 -599.6128 -0.013044804 -0.006019976 -0.017542652 -0.015571783 -599.6128 0 Loop time of 8.80929 on 1 procs for 2761 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.290016305 -599.612803182 -599.612803182 Force two-norm initial, final = 178.965 4.64099e-05 Force max component initial, final = 167.128 2.96189e-05 Final line search alpha, max atom move = 1 2.96189e-05 Iterations, force evaluations = 2761 5520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6379 | 5.6379 | 5.6379 | 0.0 | 64.00 Neigh | 2.0663 | 2.0663 | 2.0663 | 0.0 | 23.46 Comm | 0.35753 | 0.35753 | 0.35753 | 0.0 | 4.06 Output | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7468 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 1388 Dangerous builds = 907 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761 -588.22324 -588.22324 31121.029 6491.0665 -11167.754 98039.776 -588.22324 0 2800 -596.88161 -596.88161 629.10589 1255.5131 -3142.7297 3774.5343 -596.88161 0 2900 -597.18757 -597.18757 -63.988152 541.67723 -333.28878 -400.3529 -597.18757 0 3000 -597.23662 -597.23662 27.782532 406.19773 -761.86372 439.01359 -597.23662 0 3100 -597.84995 -597.84995 -1869.7831 404.10611 -3608.1289 -2405.3264 -597.84995 0 3200 -599.00026 -599.00026 3884.1834 5482.7116 -9.712895 6179.5514 -599.00026 0 3300 -599.51199 -599.51199 -754.22772 1576.7047 -1312.2302 -2527.1577 -599.51199 0 3400 -599.58592 -599.58592 377.16503 591.39854 448.42718 91.669383 -599.58592 0 3500 -599.6563 -599.6563 67.173499 428.69547 -373.73797 146.563 -599.6563 0 3600 -599.68741 -599.68741 561.20224 841.94416 284.74451 556.91806 -599.68741 0 3700 -599.7264 -599.7264 -62.811883 -27.402977 -139.20393 -21.828746 -599.7264 0 3800 -599.73217 -599.73217 16.641124 386.06077 -288.78953 -47.347872 -599.73217 0 3900 -599.73879 -599.73879 -79.080121 -95.202885 59.508687 -201.54617 -599.73879 0 4000 -599.74453 -599.74453 -14.27868 52.112333 -67.012577 -27.935796 -599.74453 0 4100 -599.74539 -599.74539 43.214042 -4.9281266 62.186674 72.383579 -599.74539 0 4200 -599.74811 -599.74811 12.968625 19.689344 9.0046542 10.211877 -599.74811 0 4300 -599.74823 -599.74823 0.78224253 0.96453016 0.9628365 0.41936094 -599.74823 0 4400 -599.74824 -599.74824 -9.2504554 -6.7126297 -7.2637885 -13.774948 -599.74824 0 4500 -599.74825 -599.74825 0.0999461 0.0011593792 0.16027958 0.13839934 -599.74825 0 4600 -599.74825 -599.74825 0.49537099 0.26898526 1.3612866 -0.14415886 -599.74825 0 4700 -599.74825 -599.74825 -0.51889544 -0.44641098 -0.28565272 -0.82462263 -599.74825 0 4800 -599.74825 -599.74825 -0.55762617 -0.022784242 -0.71915328 -0.93094097 -599.74825 0 4900 -599.74825 -599.74825 0.04635234 0.043770304 -0.74306333 0.83835005 -599.74825 0 5000 -599.74825 -599.74825 -0.097875014 -0.11746237 -0.11142134 -0.064741332 -599.74825 0 5100 -599.74825 -599.74825 -0.0044088122 0.010170513 0.046154057 -0.069551007 -599.74825 0 5200 -599.74825 -599.74825 -0.0028503289 -0.0033092129 0.00033136499 -0.0055731388 -599.74825 0 5300 -599.74825 -599.74825 -8.369306e-06 0.00040885797 -0.00033167612 -0.00010228977 -599.74825 0 5400 -599.74825 -599.74825 4.8863633e-05 4.2273623e-05 5.5580311e-05 4.8736966e-05 -599.74825 0 5500 -599.74825 -599.74825 2.9402127e-06 1.0745544e-06 1.5508723e-06 6.1952112e-06 -599.74825 0 5571 -599.74825 -599.74825 9.5098397e-09 3.0823145e-06 -1.335194e-06 -1.718591e-06 -599.74825 0 Loop time of 8.01321 on 1 procs for 2810 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.223244197 -599.748246529 -599.748246529 Force two-norm initial, final = 178.741 6.41891e-09 Force max component initial, final = 165.901 5.20352e-09 Final line search alpha, max atom move = 1 5.20352e-09 Iterations, force evaluations = 2810 5615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9742 | 4.9742 | 4.9742 | 0.0 | 62.07 Neigh | 2.0453 | 2.0453 | 2.0453 | 0.0 | 25.52 Comm | 0.33568 | 0.33568 | 0.33568 | 0.0 | 4.19 Output | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6572 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 1300 Dangerous builds = 843 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5571 -598.37047 -598.37047 4137.0172 -4818.868 6521.8352 10708.084 -598.37047 0 5600 -598.66802 -598.66802 -396.64886 -323.72301 -354.14986 -512.07371 -598.66802 0 5700 -598.69169 -598.69169 41.335931 142.52422 41.441399 -59.957827 -598.69169 0 5800 -598.69229 -598.69229 -6.4301886 -8.7507353 2.9636198 -13.50345 -598.69229 0 5900 -598.69232 -598.69232 1.0050996 1.0256208 0.45215387 1.5375241 -598.69232 0 6000 -598.69234 -598.69234 1.3925628 -4.8741169 4.8965382 4.1552672 -598.69234 0 6100 -598.69234 -598.69234 -2.1488481 1.7179614 -2.3395152 -5.8249905 -598.69234 0 6200 -598.69234 -598.69234 -1.2329193 -0.76248233 -1.913904 -1.0223715 -598.69234 0 6300 -598.69234 -598.69234 -0.017340896 0.0022131779 -0.0083321129 -0.045903753 -598.69234 0 6379 -598.69234 -598.69234 -0.062869346 -0.17224112 -0.050956109 0.034589193 -598.69234 0 Loop time of 2.46551 on 1 procs for 808 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.370469558 -598.692342115 -598.692342115 Force two-norm initial, final = 23.2364 0.000329067 Force max component initial, final = 18.1178 0.000292083 Final line search alpha, max atom move = 1 0.000292083 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5957 | 1.5957 | 1.5957 | 0.0 | 64.72 Neigh | 0.57219 | 0.57219 | 0.57219 | 0.0 | 23.21 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 5.03 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.04 Other | | 0.1726 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 355 Dangerous builds = 230 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6379 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6379 -598.69191 -598.69191 1.4555631 -1.2479604 1.5704319 4.044218 -598.69191 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6379 -598.69191 -598.69191 1.4555631 -1.2479604 1.5704319 4.044218 -598.69191 0 6400 -598.69191 -598.69191 0.13276991 0.33218014 -0.71371867 0.77984825 -598.69191 0 6500 -598.69191 -598.69191 -0.015872773 -0.02561252 -0.033811729 0.01180593 -598.69191 0 6600 -598.69191 -598.69191 -5.123545e-05 0.00015305917 -0.00088732266 0.00058055714 -598.69191 0 6700 -598.69191 -598.69191 -1.4476613e-05 -3.4910206e-06 -2.902424e-05 -1.0914579e-05 -598.69191 0 6720 -598.69191 -598.69191 -2.8036809e-06 -9.8447842e-07 -5.3880957e-06 -2.0384685e-06 -598.69191 0 Loop time of 0.787302 on 1 procs for 341 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691913889 -598.691913955 -598.691913955 Force two-norm initial, final = 0.00787161 9.99173e-09 Force max component initial, final = 0.00685085 9.12736e-09 Final line search alpha, max atom move = 1 9.12736e-09 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70017 | 0.70017 | 0.70017 | 0.0 | 88.93 Neigh | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.22 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 3.15 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.04 Other | | 0.06012 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -598.69184 -598.69184 0.42764277 -0.33295041 0.49779012 1.1180886 -598.69184 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -598.69184 -598.69184 0.42764277 -0.33295041 0.49779012 1.1180886 -598.69184 0 6800 -598.69184 -598.69184 0.0043052022 0.01865794 -0.011423899 0.0056815658 -598.69184 0 6900 -598.69184 -598.69184 0.00086094499 -0.0018362612 0.0057032577 -0.0012841616 -598.69184 0 7000 -598.69184 -598.69184 9.3026042e-06 3.0343806e-05 -4.2378116e-05 3.9942122e-05 -598.69184 0 7100 -598.69184 -598.69184 -4.7360241e-08 6.5763488e-07 -6.2029003e-07 -1.7942557e-07 -598.69184 0 7158 -598.69184 -598.69184 1.1785896e-08 1.268247e-08 1.4696083e-08 7.9791345e-09 -598.69184 0 Loop time of 0.704947 on 1 procs for 438 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691842512 -598.691842518 -598.691842518 Force two-norm initial, final = 0.00223178 5.28116e-11 Force max component initial, final = 0.00189403 2.4895e-11 Final line search alpha, max atom move = 1 2.4895e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60363 | 0.60363 | 0.60363 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 3.49 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.07 Other | | 0.07615 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7158 -598.69213 -598.69213 -0.66313851 0.40961199 -0.62559511 -1.7734324 -598.69213 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7158 -598.69213 -598.69213 -0.66313851 0.40961199 -0.62559511 -1.7734324 -598.69213 0 7200 -598.69213 -598.69213 -0.006616839 -0.011425369 -0.0066822064 -0.0017429421 -598.69213 0 7300 -598.69213 -598.69213 -0.00020142497 0.00010061777 -0.00048179541 -0.00022309727 -598.69213 0 7369 -598.69213 -598.69213 4.8236761e-06 -5.3812671e-07 2.2270928e-06 1.2782062e-05 -598.69213 0 Loop time of 0.329558 on 1 procs for 211 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.692127842 -598.692127852 -598.692127852 Force two-norm initial, final = 0.00332902 2.20224e-08 Force max component initial, final = 0.00300417 2.16526e-08 Final line search alpha, max atom move = 1 2.16526e-08 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28225 | 0.28225 | 0.28225 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 3.55 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.07 Other | | 0.03529 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7369 -598.69194 -598.69194 0.46794748 -0.29764874 0.4532556 1.2482356 -598.69194 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7369 -598.69194 -598.69194 0.46794748 -0.29764874 0.4532556 1.2482356 -598.69194 0 7400 -598.69194 -598.69194 0.014313209 -0.036107862 0.0040517999 0.074995689 -598.69194 0 7500 -598.69194 -598.69194 8.1518469e-05 0.0006462342 -0.00032626068 -7.5418108e-05 -598.69194 0 7600 -598.69194 -598.69194 3.5480819e-05 -0.00021844493 0.00027325893 5.1628458e-05 -598.69194 0 7700 -598.69194 -598.69194 3.4758633e-06 -3.7640811e-06 -1.2371947e-05 2.6563618e-05 -598.69194 0 7795 -598.69194 -598.69194 3.3116313e-08 -3.1234942e-08 1.4599268e-07 -1.5408798e-08 -598.69194 0 Loop time of 0.767542 on 1 procs for 426 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691940584 -598.691940589 -598.691940589 Force two-norm initial, final = 0.00235809 5.05518e-10 Force max component initial, final = 0.00211449 2.4731e-10 Final line search alpha, max atom move = 1 2.4731e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65655 | 0.65655 | 0.65655 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02695 | 0.02695 | 0.02695 | 0.0 | 3.51 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.08345 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7795 -598.69184 -598.69184 0.19523624 -0.11199691 0.17238766 0.52531798 -598.69184 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7795 -598.69184 -598.69184 0.19523624 -0.11199691 0.17238766 0.52531798 -598.69184 0 7800 -598.69184 -598.69184 -0.0020788048 0.029416773 0.0079108136 -0.043564001 -598.69184 0 7900 -598.69184 -598.69184 0.0013929545 0.0035199466 -0.00083942187 0.0014983388 -598.69184 0 8000 -598.69184 -598.69184 3.043898e-05 9.9413916e-05 3.1060263e-05 -3.9157239e-05 -598.69184 0 8100 -598.69184 -598.69184 4.985588e-07 -1.4996599e-07 -6.8001528e-08 1.7136439e-06 -598.69184 0 8200 -598.69184 -598.69184 2.2529585e-08 -3.3170015e-08 1.181653e-07 -1.7406532e-08 -598.69184 0 8222 -598.69184 -598.69184 1.4964657e-08 -1.5152954e-09 2.3607489e-08 2.2801778e-08 -598.69184 0 Loop time of 0.700938 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691842517 -598.691842518 -598.691842518 Force two-norm initial, final = 0.000971935 7.47687e-11 Force max component initial, final = 0.000889882 3.99908e-11 Final line search alpha, max atom move = 1 3.99908e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59882 | 0.59882 | 0.59882 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 3.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.07 Other | | 0.07681 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8222 -598.69183 -598.69183 -0.077466882 0.073644304 -0.10846111 -0.19758384 -598.69183 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8222 -598.69183 -598.69183 -0.077466882 0.073644304 -0.10846111 -0.19758384 -598.69183 0 8300 -598.69183 -598.69183 -0.00084246195 -0.002033824 -0.001180009 0.00068644715 -598.69183 0 8345 -598.69183 -598.69183 1.7545354e-05 2.2599522e-05 2.0503912e-05 9.5326259e-06 -598.69183 0 Loop time of 0.179511 on 1 procs for 123 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691833641 -598.691833641 -598.691833641 Force two-norm initial, final = 0.000426355 5.58631e-08 Force max component initial, final = 0.000334704 3.82833e-08 Final line search alpha, max atom move = 1 3.82833e-08 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15455 | 0.15455 | 0.15455 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062382 | 0.0062382 | 0.0062382 | 0.0 | 3.48 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.07 Other | | 0.01858 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8345 -598.69191 -598.69191 -0.35013042 0.25930567 -0.38927524 -0.92042168 -598.69191 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8345 -598.69191 -598.69191 -0.35013042 0.25930567 -0.38927524 -0.92042168 -598.69191 0 8400 -598.69191 -598.69191 0.0087389207 0.0060375343 0.0021533378 0.01802589 -598.69191 0 8500 -598.69191 -598.69191 6.621612e-06 -1.6614624e-05 6.8145397e-06 2.9664921e-05 -598.69191 0 8600 -598.69191 -598.69191 2.3926212e-07 -4.1936152e-07 3.5288166e-07 7.8426622e-07 -598.69191 0 8677 -598.69191 -598.69191 -2.8803687e-08 -2.4093512e-08 -7.6282495e-09 -5.4689301e-08 -598.69191 0 Loop time of 0.624751 on 1 procs for 332 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691913951 -598.691913955 -598.691913955 Force two-norm initial, final = 0.00180868 1.07954e-10 Force max component initial, final = 0.00155918 9.2643e-11 Final line search alpha, max atom move = 1 9.2643e-11 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53171 | 0.53171 | 0.53171 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 4.38 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.07 Other | | 0.06515 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8677 -598.69186 -598.69186 0.20916809 -0.15285484 0.22976504 0.55059407 -598.69186 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8677 -598.69186 -598.69186 0.20916809 -0.15285484 0.22976504 0.55059407 -598.69186 0 8700 -598.69186 -598.69186 0.071318429 0.028115734 0.078489379 0.10735017 -598.69186 0 8800 -598.69186 -598.69186 0.00026451756 0.00040268426 1.0889952e-05 0.00037997847 -598.69186 0 8900 -598.69186 -598.69186 2.7003029e-07 1.6787999e-07 -2.3050953e-08 6.6526182e-07 -598.69186 0 9000 -598.69186 -598.69186 6.2282117e-09 5.6145868e-09 4.3559996e-09 8.7140487e-09 -598.69186 0 9009 -598.69186 -598.69186 -3.7398737e-08 -3.6218158e-08 -1.972895e-08 -5.6249102e-08 -598.69186 0 Loop time of 0.563596 on 1 procs for 332 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691862648 -598.691862649 -598.691862649 Force two-norm initial, final = 0.00107775 1.18826e-10 Force max component initial, final = 0.000932699 9.52852e-11 Final line search alpha, max atom move = 1 9.52852e-11 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48848 | 0.48848 | 0.48848 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 3.27 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.07 Other | | 0.05624 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9009 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9009 -598.69183 -598.69183 0.14099629 -0.10644052 0.15955093 0.36987847 -598.69183 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9009 -598.69183 -598.69183 0.14099629 -0.10644052 0.15955093 0.36987847 -598.69183 0 9100 -598.69183 -598.69183 -0.0012670578 -0.0015707912 -0.00078424169 -0.0014461405 -598.69183 0 9200 -598.69183 -598.69183 -4.5685013e-07 2.691288e-06 -1.2196205e-06 -2.8422178e-06 -598.69183 0 9300 -598.69183 -598.69183 1.669241e-08 3.0688578e-08 1.3427322e-08 5.9613294e-09 -598.69183 0 9343 -598.69183 -598.69183 -3.2986137e-09 -1.0570681e-08 5.3683686e-09 -4.6935284e-09 -598.69183 0 Loop time of 0.536952 on 1 procs for 334 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69183364 -598.691833641 -598.691833641 Force two-norm initial, final = 0.000731104 2.82035e-11 Force max component initial, final = 0.000626569 1.79066e-11 Final line search alpha, max atom move = 1 1.79066e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 3.72 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.07 Other | | 0.05855 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9343 -598.69183 -598.69183 0.072822043 -0.060028146 0.089337793 0.18915648 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9343 -598.69183 -598.69183 0.072822043 -0.060028146 0.089337793 0.18915648 -598.69183 0 9386 -598.69183 -598.69183 -0.011093782 -0.011490352 -0.01198852 -0.0098024737 -598.69183 0 Loop time of 0.0587749 on 1 procs for 43 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182693 -598.69182693 -598.69182693 Force two-norm initial, final = 0.000385058 3.27984e-05 Force max component initial, final = 0.000320429 2.03084e-05 Final line search alpha, max atom move = 1 2.03084e-05 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051004 | 0.051004 | 0.051004 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020165 | 0.0020165 | 0.0020165 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.07 Other | | 0.005713 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9386 -598.69184 -598.69184 -0.0064473447 -0.02510764 0.0071368433 -0.0013712379 -598.69184 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9386 -598.69184 -598.69184 -0.0064473447 -0.02510764 0.0071368433 -0.0013712379 -598.69184 0 9400 -598.69184 -598.69184 0.0027813102 0.0030632539 0.0026563182 0.0026243586 -598.69184 0 9500 -598.69184 -598.69184 -1.3105933e-07 5.0558093e-08 -2.4471551e-07 -1.9902059e-07 -598.69184 0 9600 -598.69184 -598.69184 -5.4151962e-09 -1.2496541e-08 4.0007148e-09 -7.7497626e-09 -598.69184 0 9626 -598.69184 -598.69184 -4.2169177e-09 -3.1139647e-09 -3.9926103e-09 -5.5441782e-09 -598.69184 0 Loop time of 0.417001 on 1 procs for 240 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691842518 -598.691842518 -598.691842518 Force two-norm initial, final = 5.49138e-05 1.68491e-11 Force max component initial, final = 4.2532e-05 9.39177e-12 Final line search alpha, max atom move = 1 9.39177e-12 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36767 | 0.36767 | 0.36767 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 2.94 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.06 Other | | 0.03673 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9626 -598.69183 -598.69183 0.0061987618 0.0010073632 -0.00078617514 0.018375097 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9626 -598.69183 -598.69183 0.0061987618 0.0010073632 -0.00078617514 0.018375097 -598.69183 0 9700 -598.69183 -598.69183 3.5504196e-06 0.00012175555 -0.00013352861 2.2424319e-05 -598.69183 0 9715 -598.69183 -598.69183 -4.9187175e-08 -2.670962e-07 1.8810772e-07 -6.8573044e-08 -598.69183 0 Loop time of 0.14614 on 1 procs for 89 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691831937 -598.691831937 -598.691831937 Force two-norm initial, final = 3.19674e-05 1.44879e-09 Force max component initial, final = 3.11272e-05 4.52457e-10 Final line search alpha, max atom move = 1 4.52457e-10 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12496 | 0.12496 | 0.12496 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051 | 0.0051 | 0.0051 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.07 Other | | 0.01595 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -598.69183 -598.69183 -0.010845172 0.012609607 -0.018338892 -0.026806232 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -598.69183 -598.69183 -0.010845172 0.012609607 -0.018338892 -0.026806232 -598.69183 0 9800 -598.69183 -598.69183 -7.5710225e-05 -0.00010147488 -1.4532209e-05 -0.00011112358 -598.69183 0 9900 -598.69183 -598.69183 -3.3816195e-08 7.7806333e-09 -1.4271844e-07 3.3489218e-08 -598.69183 0 9929 -598.69183 -598.69183 -1.8289705e-09 8.0541574e-10 8.6859472e-10 -7.1609219e-09 -598.69183 0 Loop time of 0.321461 on 1 procs for 214 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182693 -598.69182693 -598.69182693 Force two-norm initial, final = 6.44392e-05 2.51058e-11 Force max component initial, final = 4.54094e-05 1.21305e-11 Final line search alpha, max atom move = 1 1.21305e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27562 | 0.27562 | 0.27562 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 3.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.07 Other | | 0.03432 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9929 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -598.69183 -598.69183 -0.027888831 0.024212427 -0.035891911 -0.07198701 -598.69183 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -598.69183 -598.69183 -0.027888831 0.024212427 -0.035891911 -0.07198701 -598.69183 0 10000 -598.69183 -598.69183 4.600919e-05 4.6462526e-05 4.7403773e-05 4.416127e-05 -598.69183 0 10100 -598.69183 -598.69183 -2.9895145e-08 -1.6802781e-07 8.4558252e-08 -6.2158776e-09 -598.69183 0 10200 -598.69183 -598.69183 5.3032863e-08 2.6760168e-08 4.6425745e-08 8.5912676e-08 -598.69183 0 10220 -598.69183 -598.69183 1.1536668e-08 -6.4521662e-08 3.223064e-08 6.6901027e-08 -598.69183 0 Loop time of 0.483878 on 1 procs for 291 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691827498 -598.691827498 -598.691827498 Force two-norm initial, final = 0.000149442 1.70618e-10 Force max component initial, final = 0.000121945 1.13329e-10 Final line search alpha, max atom move = 1 1.13329e-10 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41801 | 0.41801 | 0.41801 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 3.38 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.07 Other | | 0.04908 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10220 -598.69183 -598.69183 0.016074969 -0.013556666 0.020140208 0.041641366 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10220 -598.69183 -598.69183 0.016074969 -0.013556666 0.020140208 0.041641366 -598.69183 0 10300 -598.69183 -598.69183 -1.0288472e-05 0.00028255742 -0.00030876345 -4.6593806e-06 -598.69183 0 10400 -598.69183 -598.69183 1.5973129e-08 2.4470373e-07 -3.795336e-08 -1.5883098e-07 -598.69183 0 10445 -598.69183 -598.69183 -1.8444641e-09 -7.8867038e-09 -1.3074285e-08 1.5427597e-08 -598.69183 0 Loop time of 0.353775 on 1 procs for 225 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826518 -598.691826518 -598.691826518 Force two-norm initial, final = 8.54837e-05 4.49278e-11 Force max component initial, final = 7.05399e-05 2.61341e-11 Final line search alpha, max atom move = 1 2.61341e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30306 | 0.30306 | 0.30306 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 3.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.07 Other | | 0.0381 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10445 -598.69183 -598.69183 0.011814023 -0.010655938 0.015751919 0.030346088 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10445 -598.69183 -598.69183 0.011814023 -0.010655938 0.015751919 0.030346088 -598.69183 0 10500 -598.69183 -598.69183 1.6674526e-06 6.29868e-06 -1.0065864e-05 8.7695419e-06 -598.69183 0 10529 -598.69183 -598.69183 -1.025091e-05 -6.1051277e-05 -8.1599641e-05 0.00011189819 -598.69183 0 Loop time of 0.145245 on 1 procs for 84 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182693 -598.69182693 -598.69182693 Force two-norm initial, final = 6.39863e-05 2.62914e-07 Force max component initial, final = 5.14059e-05 1.89554e-07 Final line search alpha, max atom move = 1 1.89554e-07 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12715 | 0.12715 | 0.12715 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044334 | 0.0044334 | 0.0044334 | 0.0 | 3.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.05 Other | | 0.01356 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10529 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10529 -598.69183 -598.69183 -0.0053846321 0.0049043222 -0.0074090185 -0.0136492 -598.69183 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10529 -598.69183 -598.69183 -0.0053846321 0.0049043222 -0.0074090185 -0.0136492 -598.69183 0 10600 -598.69183 -598.69183 5.2929614e-07 -2.0150754e-06 -2.0133204e-06 5.6162842e-06 -598.69183 0 10684 -598.69183 -598.69183 1.5402993e-08 1.5491516e-08 4.8085611e-08 -1.7368149e-08 -598.69183 0 Loop time of 0.252068 on 1 procs for 155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182655 -598.69182655 -598.69182655 Force two-norm initial, final = 2.91906e-05 1.10887e-10 Force max component initial, final = 2.31216e-05 8.14564e-11 Final line search alpha, max atom move = 1 8.14564e-11 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21539 | 0.21539 | 0.21539 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087574 | 0.0087574 | 0.0087574 | 0.0 | 3.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.07 Other | | 0.02773 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10684 -598.69183 -598.69183 -0.006439598 0.0056905521 -0.0084244264 -0.01658492 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10684 -598.69183 -598.69183 -0.006439598 0.0056905521 -0.0084244264 -0.01658492 -598.69183 0 10700 -598.69183 -598.69183 -0.00018098726 -0.0015899794 -0.0014124162 0.0024594339 -598.69183 0 10741 -598.69183 -598.69183 -1.298244e-07 -1.3908913e-06 1.5145989e-06 -5.1318082e-07 -598.69183 0 Loop time of 0.0869658 on 1 procs for 57 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826518 -598.691826518 -598.691826518 Force two-norm initial, final = 3.46747e-05 3.563e-08 Force max component initial, final = 2.80946e-05 9.62004e-09 Final line search alpha, max atom move = 1 9.62004e-09 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074591 | 0.074591 | 0.074591 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029767 | 0.0029767 | 0.0029767 | 0.0 | 3.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.009298 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10741 -598.69183 -598.69183 -0.0075049722 0.0064143102 -0.0095200151 -0.019409212 -598.69183 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10741 -598.69183 -598.69183 -0.0075049722 0.0064143102 -0.0095200151 -0.019409212 -598.69183 0 10800 -598.69183 -598.69183 0.00025146808 0.00026378394 0.00026789797 0.00022272234 -598.69183 0 10900 -598.69183 -598.69183 2.218232e-08 -7.0379213e-08 8.0765775e-08 5.6160399e-08 -598.69183 0 10908 -598.69183 -598.69183 2.2624715e-08 3.0396083e-08 7.7415542e-08 -3.993748e-08 -598.69183 0 Loop time of 0.244646 on 1 procs for 167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826834 -598.691826834 -598.691826834 Force two-norm initial, final = 4.00487e-05 1.66726e-10 Force max component initial, final = 3.2879e-05 1.31141e-10 Final line search alpha, max atom move = 1 1.31141e-10 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21083 | 0.21083 | 0.21083 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00842 | 0.00842 | 0.00842 | 0.0 | 3.44 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.07 Other | | 0.02517 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10908 -598.69183 -598.69183 0.0038856028 -0.0032984698 0.0048979814 0.010057297 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10908 -598.69183 -598.69183 0.0038856028 -0.0032984698 0.0048979814 0.010057297 -598.69183 0 11000 -598.69183 -598.69183 -2.7657266e-06 -2.9575706e-06 -3.2954906e-06 -2.0441186e-06 -598.69183 0 11100 -598.69183 -598.69183 2.7648858e-08 2.8614823e-08 -3.3832729e-08 8.8164481e-08 -598.69183 0 11108 -598.69183 -598.69183 -1.2323642e-08 -1.5622115e-08 -1.3724675e-08 -7.6241352e-09 -598.69183 0 Loop time of 0.327777 on 1 procs for 200 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826632 -598.691826632 -598.691826632 Force two-norm initial, final = 2.06977e-05 4.43077e-11 Force max component initial, final = 1.70369e-05 2.64637e-11 Final line search alpha, max atom move = 1 2.64637e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28001 | 0.28001 | 0.28001 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 3.48 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.07 Other | | 0.03609 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11108 -598.69183 -598.69183 0.0036192605 -0.003117224 0.0046236258 0.0093513798 -598.69183 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11108 -598.69183 -598.69183 0.0036192605 -0.003117224 0.0046236258 0.0093513798 -598.69183 0 11200 -598.69183 -598.69183 6.4762135e-08 7.6884975e-08 7.7658656e-08 3.9742773e-08 -598.69183 0 11210 -598.69183 -598.69183 -2.2154509e-08 -1.0241013e-07 -3.0301962e-07 3.3896622e-07 -598.69183 0 Loop time of 0.16328 on 1 procs for 102 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826518 -598.691826518 -598.691826518 Force two-norm initial, final = 1.93524e-05 8.00095e-10 Force max component initial, final = 1.58411e-05 5.74204e-10 Final line search alpha, max atom move = 1 5.74204e-10 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13929 | 0.13929 | 0.13929 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057089 | 0.0057089 | 0.0057089 | 0.0 | 3.50 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.07 Other | | 0.01815 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11210 -598.69183 -598.69183 0.0033529429 -0.0029360193 0.004349072 0.008645776 -598.69183 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11210 -598.69183 -598.69183 0.0033529429 -0.0029360193 0.004349072 0.008645776 -598.69183 0 11300 -598.69183 -598.69183 2.1880798e-06 1.8315882e-06 1.9912623e-06 2.7413888e-06 -598.69183 0 11389 -598.69183 -598.69183 5.623079e-09 4.2092493e-09 1.2890884e-08 -2.3089654e-10 -598.69183 0 Loop time of 0.296226 on 1 procs for 179 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182649 -598.69182649 -598.69182649 Force two-norm initial, final = 1.80089e-05 2.56789e-11 Force max component initial, final = 1.46458e-05 2.1837e-11 Final line search alpha, max atom move = 1 2.1837e-11 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25265 | 0.25265 | 0.25265 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098276 | 0.0098276 | 0.0098276 | 0.0 | 3.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.07 Other | | 0.03352 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -598.69183 -598.69183 0.0030866626 -0.0027546212 0.0040751233 0.0079394857 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -598.69183 -598.69183 0.0030866626 -0.0027546212 0.0040751233 0.0079394857 -598.69183 0 11400 -598.69183 -598.69183 -4.9952564e-07 0.0001404315 0.00016746029 -0.00030939037 -598.69183 0 11500 -598.69183 -598.69183 5.9449188e-07 9.4392536e-07 9.9595724e-07 -1.5640697e-07 -598.69183 0 11600 -598.69183 -598.69183 -2.3612778e-09 8.8912832e-10 -4.078844e-09 -3.8941178e-09 -598.69183 0 11617 -598.69183 -598.69183 4.4496354e-10 1.5123338e-10 -4.5463533e-10 1.6382926e-09 -598.69183 0 Loop time of 0.364216 on 1 procs for 228 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182655 -598.69182655 -598.69182655 Force two-norm initial, final = 1.66667e-05 6.56659e-12 Force max component initial, final = 1.34494e-05 2.77525e-12 Final line search alpha, max atom move = 1 2.77525e-12 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31166 | 0.31166 | 0.31166 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 3.52 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.07 Other | | 0.03941 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11617 -598.69183 -598.69183 -0.0015100386 0.0013546508 -0.0020032714 -0.0038814951 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11617 -598.69183 -598.69183 -0.0015100386 0.0013546508 -0.0020032714 -0.0038814951 -598.69183 0 11700 -598.69183 -598.69183 1.7950934e-07 2.207389e-07 3.7429322e-08 2.8035981e-07 -598.69183 0 11750 -598.69183 -598.69183 -9.4203803e-09 7.7645344e-10 -1.2434735e-08 -1.6602859e-08 -598.69183 0 Loop time of 0.220397 on 1 procs for 133 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826509 -598.691826509 -598.691826509 Force two-norm initial, final = 8.16576e-06 5.65466e-11 Force max component initial, final = 6.5752e-06 2.8125e-11 Final line search alpha, max atom move = 1 2.8125e-11 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19021 | 0.19021 | 0.19021 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073822 | 0.0073822 | 0.0073822 | 0.0 | 3.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.07 Other | | 0.02264 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11750 -598.69183 -598.69183 -0.0015766253 0.0013999743 -0.0020718494 -0.0040580009 -598.69183 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11750 -598.69183 -598.69183 -0.0015766253 0.0013999743 -0.0020718494 -0.0040580009 -598.69183 0 11800 -598.69183 -598.69183 5.8017011e-06 4.7225973e-05 -1.4564428e-05 -1.5256442e-05 -598.69183 0 11853 -598.69183 -598.69183 4.7147708e-08 4.3652903e-08 4.9069926e-08 4.8720297e-08 -598.69183 0 Loop time of 0.160803 on 1 procs for 103 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.69182649 -598.69182649 -598.69182649 Force two-norm initial, final = 8.501e-06 1.84917e-10 Force max component initial, final = 6.8742e-06 8.31238e-11 Final line search alpha, max atom move = 1 8.31238e-11 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13725 | 0.13725 | 0.13725 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055456 | 0.0055456 | 0.0055456 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.08 Other | | 0.01786 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11853 -598.69183 -598.69183 -0.0016431457 0.0014453399 -0.0021403538 -0.0042344233 -598.69183 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11853 -598.69183 -598.69183 -0.0016431457 0.0014453399 -0.0021403538 -0.0042344233 -598.69183 0 11900 -598.69183 -598.69183 7.8572293e-07 8.2909184e-06 1.4795219e-05 -2.0728968e-05 -598.69183 0 12000 -598.69183 -598.69183 8.9494485e-09 -1.0064725e-09 -1.8436187e-09 2.9698437e-08 -598.69183 0 12062 -598.69183 -598.69183 -1.9302224e-10 6.483272e-09 -6.1181131e-09 -9.4422556e-10 -598.69183 0 Loop time of 0.390503 on 1 procs for 209 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.691826493 -598.691826493 -598.691826493 Force two-norm initial, final = 8.83637e-06 2.30423e-11 Force max component initial, final = 7.17306e-06 1.09826e-11 Final line search alpha, max atom move = 1 1.09826e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34111 | 0.34111 | 0.34111 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 3.02 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.06 Other | | 0.03729 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:29 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.53837 4.53837 4.53837 Created orthogonal box = (0 0 0) to (5.55835 3.20911 151.973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.41113 6.41822 7.86069 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7599 ghost atom cutoff = 13.7599 binsize = 6.87995, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -588.29002 -588.29002 31280.28 -2468.8546 -2468.8546 98778.551 -588.29002 0 100 -597.30133 -597.30133 -619.84143 -151.27844 503.79581 -2212.0416 -597.30133 0 200 -597.41444 -597.41444 379.27502 583.39174 299.39442 255.03888 -597.41444 0 300 -597.43672 -597.43672 -99.360452 -259.42415 13.477161 -52.134365 -597.43672 0 400 -597.43807 -597.43807 -83.10523 -192.06586 -35.841425 -21.408405 -597.43807 0 500 -597.43846 -597.43846 -29.455023 -39.601108 -32.090194 -16.673766 -597.43846 0 600 -597.4385 -597.4385 -28.401115 -32.239698 -13.580205 -39.383442 -597.4385 0 700 -597.75649 -597.75649 -3192.371 -5630.5721 -2516.5884 -1429.9524 -597.75649 0 800 -599.17277 -599.17277 1719.2931 2424.6919 749.44225 1983.745 -599.17277 0 900 -599.39976 -599.39976 -1927.9399 -1177.0514 -2648.7702 -1957.9982 -599.39976 0 1000 -599.45975 -599.45975 -494.1385 -613.17136 -45.112175 -824.13197 -599.45975 0 1100 -599.48768 -599.48768 77.783388 -798.61233 221.40432 810.55817 -599.48768 0 1200 -599.57733 -599.57733 32.490451 148.13712 -73.845022 23.179257 -599.57733 0 1300 -599.59615 -599.59615 -43.10766 -73.705091 -14.809095 -40.808793 -599.59615 0 1400 -599.61169 -599.61169 -29.55811 5.5998199 -70.835472 -23.438678 -599.61169 0 1500 -599.61234 -599.61234 14.493137 18.653404 42.706392 -17.880386 -599.61234 0 1600 -599.61259 -599.61259 3.4741822 -19.061155 22.728782 6.7549198 -599.61259 0 1700 -599.61275 -599.61275 -2.7085372 -0.17295909 -3.5121392 -4.4405132 -599.61275 0 1800 -599.61277 -599.61277 -5.189098 -6.3405635 -6.1437886 -3.082942 -599.61277 0 1900 -599.61279 -599.61279 -1.5511164 -5.3062021 3.0426217 -2.3897689 -599.61279 0 2000 -599.61279 -599.61279 -3.117159 -1.3546616 -3.9116584 -4.0851568 -599.61279 0 2100 -599.6128 -599.6128 -0.95437987 -2.3649817 -0.60500545 0.10684756 -599.6128 0 2200 -599.6128 -599.6128 0.58533578 1.0650415 -0.17446407 0.86542995 -599.6128 0 2300 -599.6128 -599.6128 0.84032282 1.9534745 -1.2666056 1.8340996 -599.6128 0 2400 -599.6128 -599.6128 0.050201306 0.33888323 0.68205793 -0.87033724 -599.6128 0 2500 -599.6128 -599.6128 -0.20449624 -0.19158673 -0.18175054 -0.24015144 -599.6128 0 2600 -599.6128 -599.6128 0.027073035 0.17508171 -0.046551406 -0.047311203 -599.6128 0 2700 -599.6128 -599.6128 -0.0080512359 -0.065253849 -0.039934129 0.08103427 -599.6128 0 2761 -599.6128 -599.6128 -0.013044804 -0.006019976 -0.017542652 -0.015571783 -599.6128 0 Loop time of 8.14301 on 1 procs for 2761 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.290016305 -599.612803182 -599.612803182 Force two-norm initial, final = 178.965 4.64099e-05 Force max component initial, final = 167.128 2.96189e-05 Final line search alpha, max atom move = 1 2.96189e-05 Iterations, force evaluations = 2761 5520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0007 | 5.0007 | 5.0007 | 0.0 | 61.41 Neigh | 2.1486 | 2.1486 | 2.1486 | 0.0 | 26.39 Comm | 0.30046 | 0.30046 | 0.30046 | 0.0 | 3.69 Output | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6926 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 1388 Dangerous builds = 907 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761 -588.22324 -588.22324 31121.029 6491.0665 -11167.754 98039.776 -588.22324 0 2800 -596.88161 -596.88161 629.10589 1255.5131 -3142.7297 3774.5343 -596.88161 0 2900 -597.18757 -597.18757 -63.988152 541.67723 -333.28878 -400.3529 -597.18757 0 3000 -597.23662 -597.23662 27.782532 406.19773 -761.86372 439.01359 -597.23662 0 3100 -597.84995 -597.84995 -1869.7831 404.10611 -3608.1289 -2405.3264 -597.84995 0 3200 -599.00026 -599.00026 3884.1834 5482.7116 -9.712895 6179.5514 -599.00026 0 3300 -599.51199 -599.51199 -754.22772 1576.7047 -1312.2302 -2527.1577 -599.51199 0 3400 -599.58592 -599.58592 377.16503 591.39854 448.42718 91.669383 -599.58592 0 3500 -599.6563 -599.6563 67.173499 428.69547 -373.73797 146.563 -599.6563 0 3600 -599.68741 -599.68741 561.20224 841.94416 284.74451 556.91806 -599.68741 0 3700 -599.7264 -599.7264 -62.811883 -27.402977 -139.20393 -21.828746 -599.7264 0 3800 -599.73217 -599.73217 16.641124 386.06077 -288.78953 -47.347872 -599.73217 0 3900 -599.73879 -599.73879 -79.080121 -95.202885 59.508687 -201.54617 -599.73879 0 4000 -599.74453 -599.74453 -14.27868 52.112333 -67.012577 -27.935796 -599.74453 0 4100 -599.74539 -599.74539 43.214042 -4.9281266 62.186674 72.383579 -599.74539 0 4200 -599.74811 -599.74811 12.968625 19.689344 9.0046542 10.211877 -599.74811 0 4300 -599.74823 -599.74823 0.78224253 0.96453016 0.9628365 0.41936094 -599.74823 0 4400 -599.74824 -599.74824 -9.2504554 -6.7126297 -7.2637885 -13.774948 -599.74824 0 4500 -599.74825 -599.74825 0.0999461 0.0011593792 0.16027958 0.13839934 -599.74825 0 4600 -599.74825 -599.74825 0.49537099 0.26898526 1.3612866 -0.14415886 -599.74825 0 4700 -599.74825 -599.74825 -0.51889544 -0.44641098 -0.28565272 -0.82462263 -599.74825 0 4800 -599.74825 -599.74825 -0.55762617 -0.022784242 -0.71915328 -0.93094097 -599.74825 0 4900 -599.74825 -599.74825 0.04635234 0.043770304 -0.74306333 0.83835005 -599.74825 0 5000 -599.74825 -599.74825 -0.097875014 -0.11746237 -0.11142134 -0.064741332 -599.74825 0 5100 -599.74825 -599.74825 -0.0044088122 0.010170513 0.046154057 -0.069551007 -599.74825 0 5200 -599.74825 -599.74825 -0.0028503289 -0.0033092129 0.00033136499 -0.0055731388 -599.74825 0 5300 -599.74825 -599.74825 -8.369306e-06 0.00040885797 -0.00033167612 -0.00010228977 -599.74825 0 5400 -599.74825 -599.74825 4.8863633e-05 4.2273623e-05 5.5580311e-05 4.8736966e-05 -599.74825 0 5500 -599.74825 -599.74825 2.9402127e-06 1.0745544e-06 1.5508723e-06 6.1952112e-06 -599.74825 0 5571 -599.74825 -599.74825 9.5098397e-09 3.0823145e-06 -1.335194e-06 -1.718591e-06 -599.74825 0 Loop time of 7.07223 on 1 procs for 2810 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.223244197 -599.748246529 -599.748246529 Force two-norm initial, final = 178.741 6.41891e-09 Force max component initial, final = 165.901 5.20352e-09 Final line search alpha, max atom move = 1 5.20352e-09 Iterations, force evaluations = 2810 5615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6273 | 4.6273 | 4.6273 | 0.0 | 65.43 Neigh | 1.5165 | 1.5165 | 1.5165 | 0.0 | 21.44 Comm | 0.29256 | 0.29256 | 0.29256 | 0.0 | 4.14 Output | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6352 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 1300 Dangerous builds = 843 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5571 -599.7615 -599.7615 49.092546 66.309565 66.461386 14.506686 -599.7615 0 5600 -599.7615 -599.7615 0.45310868 1.0731875 0.15792956 0.128209 -599.7615 0 5700 -599.7615 -599.7615 0.020897551 0.032198421 0.027956449 0.0025377841 -599.7615 0 5800 -599.7615 -599.7615 8.5645609e-06 -1.0823023e-05 -8.9440768e-06 4.5460782e-05 -599.7615 0 5900 -599.7615 -599.7615 8.904906e-06 6.9848261e-06 1.3434936e-05 6.2949557e-06 -599.7615 0 6000 -599.7615 -599.7615 -4.7485455e-08 3.560372e-07 -1.68422e-07 -3.3007157e-07 -599.7615 0 6015 -599.7615 -599.7615 4.9032767e-08 1.1170317e-07 8.6992263e-08 -5.1597131e-08 -599.7615 0 Loop time of 1.33675 on 1 procs for 444 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -599.761500569 -599.761501758 -599.761501758 Force two-norm initial, final = 0.160745 2.75392e-10 Force max component initial, final = 0.112451 1.89e-10 Final line search alpha, max atom move = 1 1.89e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 89.80 Neigh | 0.0049212 | 0.0049212 | 0.0049212 | 0.0 | 0.37 Comm | 0.040234 | 0.040234 | 0.040234 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.04 Other | | 0.09057 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52300 ave 52300 max 52300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52300 Ave neighs/atom = 450.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6015 -598.37718 -598.37718 4100.612 -4862.4658 6479.6586 10684.643 -598.37718 0 6100 -598.69315 -598.69315 210.70559 496.79089 118.06063 17.265265 -598.69315 0 6200 -598.69875 -598.69875 1.1434824 9.1306363 1.8231124 -7.5233014 -598.69875 0 6300 -598.69875 -598.69875 0.36548859 0.64765152 -0.02291255 0.4717268 -598.69875 0 6400 -598.69875 -598.69875 -0.0058489841 -0.012995549 -0.0033868139 -0.0011645888 -598.69875 0 6500 -598.69875 -598.69875 -8.5716191e-06 1.2001154e-06 2.173763e-05 -4.8652602e-05 -598.69875 0 6600 -598.69875 -598.69875 -4.7463602e-08 -6.1066253e-08 -8.1826134e-08 5.015812e-10 -598.69875 0 6694 -598.69875 -598.69875 -1.268417e-08 -8.5791814e-09 -1.1554534e-08 -1.7918795e-08 -598.69875 0 Loop time of 1.74396 on 1 procs for 679 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.377179476 -598.698751481 -598.698751481 Force two-norm initial, final = 23.1979 6.18022e-11 Force max component initial, final = 18.0785 3.03106e-11 Final line search alpha, max atom move = 1 3.03106e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 65.29 Neigh | 0.39435 | 0.39435 | 0.39435 | 0.0 | 22.61 Comm | 0.066928 | 0.066928 | 0.066928 | 0.0 | 3.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.04 Other | | 0.1431 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -598.69823 -598.69823 1.6144994 -1.1031808 1.6647548 4.2819243 -598.69823 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -598.69823 -598.69823 1.6144994 -1.1031808 1.6647548 4.2819243 -598.69823 0 6700 -598.69823 -598.69823 0.39170548 0.26878945 1.1760084 -0.26968136 -598.69823 0 6800 -598.69823 -598.69823 -0.0025769766 -0.0038493499 -0.00075788368 -0.0031236961 -598.69823 0 6900 -598.69823 -598.69823 2.5472665e-06 1.1680605e-05 -7.510994e-06 3.4721888e-06 -598.69823 0 6981 -598.69823 -598.69823 8.1103476e-09 -5.7054533e-09 -1.845523e-08 4.8491726e-08 -598.69823 0 Loop time of 0.503335 on 1 procs for 287 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698233931 -598.698234 -598.698234 Force two-norm initial, final = 0.00822824 9.18042e-11 Force max component initial, final = 0.0072536 8.21452e-11 Final line search alpha, max atom move = 1 8.21452e-11 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43666 | 0.43666 | 0.43666 | 0.0 | 86.75 Neigh | 0.0022731 | 0.0022731 | 0.0022731 | 0.0 | 0.45 Comm | 0.016112 | 0.016112 | 0.016112 | 0.0 | 3.20 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.06 Other | | 0.04791 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6981 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6981 -598.69807 -598.69807 0.52408289 -0.36072375 0.54166342 1.391309 -598.69807 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6981 -598.69807 -598.69807 0.52408289 -0.36072375 0.54166342 1.391309 -598.69807 0 7000 -598.69807 -598.69807 -0.024804944 -0.18174636 -0.1871805 0.29451202 -598.69807 0 7100 -598.69807 -598.69807 -0.00013803901 0.00066881917 -0.00060981288 -0.00047312332 -598.69807 0 7200 -598.69807 -598.69807 -1.9298715e-07 -3.2634978e-07 2.1598508e-06 -2.4124625e-06 -598.69807 0 7240 -598.69807 -598.69807 3.5321867e-10 9.1725271e-10 3.3143245e-08 -3.3000841e-08 -598.69807 0 Loop time of 0.728796 on 1 procs for 259 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073147 -598.698073155 -598.698073155 Force two-norm initial, final = 0.00267847 2.60185e-10 Force max component initial, final = 0.00235688 5.61448e-11 Final line search alpha, max atom move = 1 5.61448e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6294 | 0.6294 | 0.6294 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 4.77 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.04 Other | | 0.06428 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7240 -598.69827 -598.69827 -0.56631353 0.38153958 -0.58120093 -1.4992792 -598.69827 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7240 -598.69827 -598.69827 -0.56631353 0.38153958 -0.58120093 -1.4992792 -598.69827 0 7300 -598.69827 -598.69827 0.0019381226 0.0020162336 0.0023175215 0.0014806126 -598.69827 0 7400 -598.69827 -598.69827 0.00010801581 -0.0001081292 0.00012049514 0.00031168151 -598.69827 0 7500 -598.69827 -598.69827 -9.9926012e-08 -2.0887779e-07 -1.8208333e-07 9.1183091e-08 -598.69827 0 7596 -598.69827 -598.69827 1.765552e-09 1.4597395e-09 3.0628711e-09 7.7404555e-10 -598.69827 0 Loop time of 0.701285 on 1 procs for 356 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698268978 -598.698268986 -598.698268986 Force two-norm initial, final = 0.00287214 8.41743e-12 Force max component initial, final = 0.00253979 5.18852e-12 Final line search alpha, max atom move = 1 5.18852e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60688 | 0.60688 | 0.60688 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 4.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.19 Other | | 0.05901 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7596 -598.69813 -598.69813 0.4194774 -0.28357184 0.43098669 1.1110174 -598.69813 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7596 -598.69813 -598.69813 0.4194774 -0.28357184 0.43098669 1.1110174 -598.69813 0 7600 -598.69813 -598.69813 -1.2173646 -1.0225617 -1.6773709 -0.95216118 -598.69813 0 7700 -598.69813 -598.69813 -0.00016454392 -0.00014011515 -0.0001251202 -0.00022839641 -598.69813 0 7800 -598.69813 -598.69813 -4.7092656e-05 -3.3485667e-05 1.7434358e-05 -0.00012522666 -598.69813 0 7819 -598.69813 -598.69813 3.5997703e-06 9.4512888e-06 -6.7755698e-06 8.1235919e-06 -598.69813 0 Loop time of 0.346567 on 1 procs for 223 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698126482 -598.698126486 -598.698126486 Force two-norm initial, final = 0.00212984 2.94493e-08 Force max component initial, final = 0.00188207 1.60105e-08 Final line search alpha, max atom move = 1 1.60105e-08 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29973 | 0.29973 | 0.29973 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 3.34 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.07 Other | | 0.03491 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7819 -598.69807 -598.69807 0.14687531 -0.09798593 0.15024963 0.38836223 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7819 -598.69807 -598.69807 0.14687531 -0.09798593 0.15024963 0.38836223 -598.69807 0 7900 -598.69807 -598.69807 -3.3180727e-05 0.00011336764 -0.00016329903 -4.9610788e-05 -598.69807 0 8000 -598.69807 -598.69807 -9.0587287e-06 -4.3556408e-06 -4.9726336e-06 -1.7847912e-05 -598.69807 0 8090 -598.69807 -598.69807 2.3072054e-09 -1.1836557e-09 1.7048885e-09 6.4003834e-09 -598.69807 0 Loop time of 0.384266 on 1 procs for 271 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073154 -598.698073155 -598.698073155 Force two-norm initial, final = 0.000742604 2.8982e-11 Force max component initial, final = 0.000657888 1.08423e-11 Final line search alpha, max atom move = 1 1.08423e-11 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3324 | 0.3324 | 0.3324 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.42 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.07 Other | | 0.03841 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8090 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8090 -598.69811 -598.69811 -0.12573236 0.08756872 -0.13045924 -0.33430657 -598.69811 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8090 -598.69811 -598.69811 -0.12573236 0.08756872 -0.13045924 -0.33430657 -598.69811 0 8100 -598.69811 -598.69811 -0.0038478303 -0.021830443 -0.025113881 0.035400833 -598.69811 0 8107 -598.69811 -598.69811 0.00053406488 0.0092174977 -0.0056199455 -0.0019953575 -598.69811 0 Loop time of 0.0253282 on 1 procs for 17 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698108993 -598.698108993 -598.698108993 Force two-norm initial, final = 0.000645686 2.56298e-05 Force max component initial, final = 0.000566317 1.56145e-05 Final line search alpha, max atom move = 1 1.56145e-05 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021776 | 0.021776 | 0.021776 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 3.57 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.002609 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8107 -598.69808 -598.69808 0.097476788 -0.057763363 0.094700542 0.25549318 -598.69808 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8107 -598.69808 -598.69808 0.097476788 -0.057763363 0.094700542 0.25549318 -598.69808 0 8200 -598.69808 -598.69808 -2.6687801e-05 0.00028148024 -0.00027889391 -8.2649735e-05 -598.69808 0 8289 -598.69808 -598.69808 1.0323154e-08 1.9187938e-08 4.7681438e-09 7.0133797e-09 -598.69808 0 Loop time of 0.280322 on 1 procs for 182 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698079927 -598.698079928 -598.698079928 Force two-norm initial, final = 0.000486156 4.70555e-11 Force max component initial, final = 0.000432807 3.25045e-11 Final line search alpha, max atom move = 1 3.25045e-11 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24059 | 0.24059 | 0.24059 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097542 | 0.0097542 | 0.0097542 | 0.0 | 3.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.07 Other | | 0.02976 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289 -598.69807 -598.69807 0.028791585 -0.020589366 0.030141031 0.076823088 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289 -598.69807 -598.69807 0.028791585 -0.020589366 0.030141031 0.076823088 -598.69807 0 8300 -598.69807 -598.69807 0.00019739737 -0.0002047463 -0.00021775009 0.0010146885 -598.69807 0 8315 -598.69807 -598.69807 -0.002504038 -0.0026826748 -0.0022406661 -0.002588773 -598.69807 0 Loop time of 0.0347941 on 1 procs for 26 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073155 -598.698073155 -598.698073155 Force two-norm initial, final = 0.000149666 7.6789e-06 Force max component initial, final = 0.000130139 4.54447e-06 Final line search alpha, max atom move = 1 4.54447e-06 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030319 | 0.030319 | 0.030319 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 3.48 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.003221 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8315 -598.69809 -598.69809 -0.041863741 0.023118823 -0.042278464 -0.10643158 -598.69809 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8315 -598.69809 -598.69809 -0.041863741 0.023118823 -0.042278464 -0.10643158 -598.69809 0 8400 -598.69809 -598.69809 6.0731459e-06 2.8248502e-05 -2.001465e-05 9.9855864e-06 -598.69809 0 8437 -598.69809 -598.69809 -2.9927367e-06 -1.0246756e-06 -4.5228022e-06 -3.4307322e-06 -598.69809 0 Loop time of 0.173622 on 1 procs for 122 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698088674 -598.698088674 -598.698088674 Force two-norm initial, final = 0.000202349 9.9913e-09 Force max component initial, final = 0.000180296 7.66165e-09 Final line search alpha, max atom move = 1 7.66165e-09 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14677 | 0.14677 | 0.14677 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009937 | 0.009937 | 0.009937 | 0.0 | 5.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.06 Other | | 0.0168 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8437 -598.69808 -598.69808 0.028195857 -0.018700715 0.028786843 0.074501443 -598.69808 0 Loop time of 2.14577e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8437 -598.69808 -598.69808 0.028195857 -0.018700715 0.028786843 0.074501443 -598.69808 0 8500 -598.69808 -598.69808 5.8557748e-05 2.7342728e-05 0.00011723444 3.1096078e-05 -598.69808 0 8516 -598.69808 -598.69808 -4.8254446e-06 5.8697463e-05 3.1999092e-05 -0.00010517289 -598.69808 0 Loop time of 0.214133 on 1 procs for 79 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698078128 -598.698078128 -598.698078128 Force two-norm initial, final = 0.000142312 2.13845e-07 Force max component initial, final = 0.000126206 1.78163e-07 Final line search alpha, max atom move = 1 1.78163e-07 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18409 | 0.18409 | 0.18409 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037751 | 0.0037751 | 0.0037751 | 0.0 | 1.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Other | | 0.02617 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8516 -598.69807 -598.69807 0.011156174 -0.0070432274 0.011278597 0.029233152 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8516 -598.69807 -598.69807 0.011156174 -0.0070432274 0.011278597 0.029233152 -598.69807 0 8600 -598.69807 -598.69807 -1.6320073e-05 -2.7484116e-05 -3.121417e-05 9.7380659e-06 -598.69807 0 8686 -598.69807 -598.69807 -5.8194329e-08 -1.0217572e-07 -7.962394e-09 -6.4444869e-08 -598.69807 0 Loop time of 0.278702 on 1 procs for 170 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073155 -598.698073155 -598.698073155 Force two-norm initial, final = 5.56307e-05 2.06296e-10 Force max component initial, final = 4.95211e-05 1.73086e-10 Final line search alpha, max atom move = 1 1.73086e-10 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23443 | 0.23443 | 0.23443 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082245 | 0.0082245 | 0.0082245 | 0.0 | 2.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.06 Other | | 0.03586 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8686 -598.69807 -598.69807 -0.0058769004 0.0044956886 -0.0062981173 -0.015828272 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8686 -598.69807 -598.69807 -0.0058769004 0.0044956886 -0.0062981173 -0.015828272 -598.69807 0 8700 -598.69807 -598.69807 -0.0002689163 -0.00096525902 0.00055122045 -0.00039271033 -598.69807 0 8800 -598.69807 -598.69807 1.8574567e-08 1.4910642e-08 1.9328018e-08 2.1485042e-08 -598.69807 0 8829 -598.69807 -598.69807 9.9294644e-08 8.6747712e-08 1.3775023e-07 7.3385996e-08 -598.69807 0 Loop time of 0.198475 on 1 procs for 143 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073755 -598.698073755 -598.698073755 Force two-norm initial, final = 3.17969e-05 3.17448e-10 Force max component initial, final = 2.68132e-05 2.3335e-10 Final line search alpha, max atom move = 1 2.3335e-10 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1715 | 0.1715 | 0.1715 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067921 | 0.0067921 | 0.0067921 | 0.0 | 3.42 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.08 Other | | 0.01998 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8829 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8829 -598.69807 -598.69807 0.0050682547 -0.0036975278 0.0053422857 0.013560006 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8829 -598.69807 -598.69807 0.0050682547 -0.0036975278 0.0053422857 0.013560006 -598.69807 0 8900 -598.69807 -598.69807 -1.1413435e-06 -4.7330809e-05 4.8086859e-05 -4.1800808e-06 -598.69807 0 9000 -598.69807 -598.69807 6.6967967e-08 4.0638951e-08 1.0907144e-07 5.1193508e-08 -598.69807 0 9014 -598.69807 -598.69807 3.6955487e-08 6.7952912e-08 -8.0565778e-08 1.2347933e-07 -598.69807 0 Loop time of 0.256794 on 1 procs for 185 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072758 -598.698072758 -598.698072758 Force two-norm initial, final = 2.6625e-05 2.86221e-10 Force max component initial, final = 2.29707e-05 2.09175e-10 Final line search alpha, max atom move = 1 2.09175e-10 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2217 | 0.2217 | 0.2217 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089149 | 0.0089149 | 0.0089149 | 0.0 | 3.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.08 Other | | 0.02592 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9014 -598.69807 -598.69807 0.0008087316 -0.00079811598 0.00095588837 0.0022684224 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9014 -598.69807 -598.69807 0.0008087316 -0.00079811598 0.00095588837 0.0022684224 -598.69807 0 9100 -598.69807 -598.69807 -7.288586e-07 -1.3583033e-06 -1.6254485e-06 7.9717601e-07 -598.69807 0 9200 -598.69807 -598.69807 -1.0807285e-08 -2.9030961e-08 7.3175225e-09 -1.0708418e-08 -598.69807 0 9300 -598.69807 -598.69807 2.1806554e-09 8.1910365e-09 2.9002692e-09 -4.5493395e-09 -598.69807 0 9301 -598.69807 -598.69807 -2.1376723e-09 -3.1846418e-09 -2.2634629e-10 -3.002029e-09 -598.69807 0 Loop time of 0.543691 on 1 procs for 287 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073155 -598.698073155 -598.698073155 Force two-norm initial, final = 5.62471e-06 9.74441e-12 Force max component initial, final = 3.84272e-06 5.3948e-12 Final line search alpha, max atom move = 1 5.3948e-12 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41401 | 0.41401 | 0.41401 | 0.0 | 76.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 8.39 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.06 Other | | 0.08365 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -598.69807 -598.69807 0.00012808321 3.6659823e-05 7.0287129e-05 0.00027730266 -598.69807 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -598.69807 -598.69807 0.00012808321 3.6659823e-05 7.0287129e-05 0.00027730266 -598.69807 0 9370 -598.69807 -598.69807 6.4420205e-07 2.9787048e-05 -2.5583581e-05 -2.2708612e-06 -598.69807 0 Loop time of 0.0896471 on 1 procs for 69 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072782 -598.698072782 -598.698072782 Force two-norm initial, final = 1.5164e-06 6.67133e-08 Force max component initial, final = 5.23998e-07 5.04594e-08 Final line search alpha, max atom move = 1 5.04594e-08 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077916 | 0.077916 | 0.077916 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003093 | 0.003093 | 0.003093 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.07 Other | | 0.008578 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9370 -598.69807 -598.69807 -0.0009361354 0.000791307 -0.00105184 -0.0025478732 -598.69807 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9370 -598.69807 -598.69807 -0.0009361354 0.000791307 -0.00105184 -0.0025478732 -598.69807 0 9400 -598.69807 -598.69807 -5.0721041e-05 0.0001616599 -0.00025956871 -5.425431e-05 -598.69807 0 9500 -598.69807 -598.69807 -2.6130885e-08 2.2319576e-08 1.109509e-07 -2.1166313e-07 -598.69807 0 9502 -598.69807 -598.69807 -1.0092279e-08 -5.5248977e-08 2.0361367e-08 4.6107729e-09 -598.69807 0 Loop time of 0.183284 on 1 procs for 132 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072758 -598.698072758 -598.698072758 Force two-norm initial, final = 5.34146e-06 1.82903e-10 Force max component initial, final = 4.31611e-06 9.35921e-11 Final line search alpha, max atom move = 1 9.35921e-11 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15813 | 0.15813 | 0.15813 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064187 | 0.0064187 | 0.0064187 | 0.0 | 3.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.06 Other | | 0.01858 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9502 -598.69807 -598.69807 -0.002001654 0.0014863216 -0.0021227796 -0.0053685041 -598.69807 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9502 -598.69807 -598.69807 -0.002001654 0.0014863216 -0.0021227796 -0.0053685041 -598.69807 0 9600 -598.69807 -598.69807 1.3901509e-08 3.9105912e-09 1.0430606e-08 2.736333e-08 -598.69807 0 9641 -598.69807 -598.69807 1.0628562e-08 3.6292444e-09 8.2309298e-09 2.0025512e-08 -598.69807 0 Loop time of 0.189902 on 1 procs for 139 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698073082 -598.698073082 -598.698073082 Force two-norm initial, final = 1.06236e-05 5.33485e-11 Force max component initial, final = 9.09427e-06 3.39233e-11 Final line search alpha, max atom move = 1 3.39233e-11 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1642 | 0.1642 | 0.1642 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065703 | 0.0065703 | 0.0065703 | 0.0 | 3.46 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.07 Other | | 0.01897 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9641 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9641 -598.69807 -598.69807 0.001133941 -0.00083379232 0.0011984767 0.0030371387 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9641 -598.69807 -598.69807 0.001133941 -0.00083379232 0.0011984767 0.0030371387 -598.69807 0 9700 -598.69807 -598.69807 2.2781853e-07 2.0139741e-07 2.4855765e-07 2.3350053e-07 -598.69807 0 9800 -598.69807 -598.69807 9.8802393e-08 2.0908609e-07 8.0146696e-08 7.17439e-09 -598.69807 0 9831 -598.69807 -598.69807 1.1929125e-08 1.4643203e-08 9.6238354e-09 1.1520338e-08 -598.69807 0 Loop time of 0.274229 on 1 procs for 190 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072876 -598.698072876 -598.698072876 Force two-norm initial, final = 5.98345e-06 4.65537e-11 Force max component initial, final = 5.14493e-06 2.48057e-11 Final line search alpha, max atom move = 1 2.48057e-11 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23601 | 0.23601 | 0.23601 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009655 | 0.009655 | 0.009655 | 0.0 | 3.52 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.07 Other | | 0.02833 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9831 -598.69807 -598.69807 0.00086772621 -0.00065256691 0.00092434189 0.0023314036 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9831 -598.69807 -598.69807 0.00086772621 -0.00065256691 0.00092434189 0.0023314036 -598.69807 0 9862 -598.69807 -598.69807 1.3671189e-06 -2.9259962e-06 1.2068879e-05 -5.0415261e-06 -598.69807 0 Loop time of 0.069581 on 1 procs for 31 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072758 -598.698072758 -598.698072758 Force two-norm initial, final = 4.64195e-06 5.49572e-08 Force max component initial, final = 3.94941e-06 2.04447e-08 Final line search alpha, max atom move = 1 2.04447e-08 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052287 | 0.052287 | 0.052287 | 0.0 | 75.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.0158 | | | 22.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9862 -598.69807 -598.69807 0.00060286516 -0.00047429322 0.00066226523 0.0016206235 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9862 -598.69807 -598.69807 0.00060286516 -0.00047429322 0.00066226523 0.0016206235 -598.69807 0 9900 -598.69807 -598.69807 -6.158208e-08 2.4818793e-07 3.947504e-07 -8.2768457e-07 -598.69807 0 10000 -598.69807 -598.69807 3.3955352e-08 6.5275585e-08 1.3765007e-08 2.2825464e-08 -598.69807 0 10012 -598.69807 -598.69807 1.4349629e-07 1.2624333e-07 1.7861411e-07 1.2563143e-07 -598.69807 0 Loop time of 0.301023 on 1 procs for 150 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072726 -598.698072726 -598.698072726 Force two-norm initial, final = 3.31275e-06 4.35943e-10 Force max component initial, final = 2.74534e-06 3.02573e-10 Final line search alpha, max atom move = 1 3.02573e-10 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23813 | 0.23813 | 0.23813 | 0.0 | 79.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 6.46 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.05 Other | | 0.04325 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10012 -598.69807 -598.69807 0.00033542529 -0.00029002674 0.00037623895 0.00092006367 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10012 -598.69807 -598.69807 0.00033542529 -0.00029002674 0.00037623895 0.00092006367 -598.69807 0 10100 -598.69807 -598.69807 2.5404403e-07 2.301231e-07 2.5787163e-07 2.7413737e-07 -598.69807 0 10200 -598.69807 -598.69807 2.3533469e-08 2.1350243e-08 2.2957954e-08 2.6292209e-08 -598.69807 0 10244 -598.69807 -598.69807 5.840247e-10 7.6773881e-10 -1.4771105e-09 2.4614457e-09 -598.69807 0 Loop time of 0.336139 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072782 -598.698072782 -598.698072782 Force two-norm initial, final = 2.01401e-06 8.75135e-12 Force max component initial, final = 1.55859e-06 4.1697e-12 Final line search alpha, max atom move = 1 4.1697e-12 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28917 | 0.28917 | 0.28917 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011836 | 0.011836 | 0.011836 | 0.0 | 3.52 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.07 Other | | 0.03484 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10244 -598.69807 -598.69807 -0.00013436315 0.00012242547 -0.0001537645 -0.00037175043 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10244 -598.69807 -598.69807 -0.00013436315 0.00012242547 -0.0001537645 -0.00037175043 -598.69807 0 10258 -598.69807 -598.69807 -1.8774716e-06 4.2816073e-05 -4.3631461e-05 -4.8170271e-06 -598.69807 0 Loop time of 0.0228889 on 1 procs for 14 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072743 -598.698072743 -598.698072743 Force two-norm initial, final = 8.51702e-07 1.0695e-07 Force max component initial, final = 6.29747e-07 7.39119e-08 Final line search alpha, max atom move = 1 7.39119e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019656 | 0.019656 | 0.019656 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.002413 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10258 -598.69807 -598.69807 -0.00020279542 0.00021054422 -0.00026592859 -0.00055300189 -598.69807 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10258 -598.69807 -598.69807 -0.00020279542 0.00021054422 -0.00026592859 -0.00055300189 -598.69807 0 10300 -598.69807 -598.69807 -1.1190888e-07 -5.0337038e-06 -4.7613925e-06 9.4593697e-06 -598.69807 0 10350 -598.69807 -598.69807 4.8823851e-09 -2.629719e-08 -1.6694023e-09 4.2613747e-08 -598.69807 0 Loop time of 0.171313 on 1 procs for 92 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072726 -598.698072726 -598.698072726 Force two-norm initial, final = 1.21804e-06 1.50905e-10 Force max component initial, final = 9.36788e-07 7.21879e-11 Final line search alpha, max atom move = 1 7.21879e-11 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15397 | 0.15397 | 0.15397 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044396 | 0.0044396 | 0.0044396 | 0.0 | 2.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.05 Other | | 0.0128 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10350 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10350 -598.69807 -598.69807 -0.00026746702 0.0002130055 -0.00029083255 -0.00072457401 -598.69807 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10350 -598.69807 -598.69807 -0.00026746702 0.0002130055 -0.00029083255 -0.00072457401 -598.69807 0 10400 -598.69807 -598.69807 -2.6775202e-07 1.8424842e-08 -5.5834266e-07 -2.6333823e-07 -598.69807 0 10426 -598.69807 -598.69807 -5.9799575e-06 -2.8677062e-07 -6.8349293e-06 -1.0818173e-05 -598.69807 0 Loop time of 0.116696 on 1 procs for 76 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072731 -598.698072731 -598.698072731 Force two-norm initial, final = 1.49106e-06 2.17713e-08 Force max component initial, final = 1.22743e-06 1.8326e-08 Final line search alpha, max atom move = 1 1.8326e-08 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09951 | 0.09951 | 0.09951 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041287 | 0.0041287 | 0.0041287 | 0.0 | 3.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.03 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.07 Other | | 0.01294 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10426 -598.69807 -598.69807 0.00013607529 -0.00011246569 0.00014714748 0.00037354409 -598.69807 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10426 -598.69807 -598.69807 0.00013607529 -0.00011246569 0.00014714748 0.00037354409 -598.69807 0 10485 -598.69807 -598.69807 5.6640508e-08 5.8987028e-07 -7.6605515e-07 3.461064e-07 -598.69807 0 Loop time of 0.083488 on 1 procs for 59 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072726 -598.698072726 -598.698072726 Force two-norm initial, final = 7.67682e-07 1.86766e-09 Force max component initial, final = 6.32786e-07 1.2977e-09 Final line search alpha, max atom move = 1 1.2977e-09 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071812 | 0.071812 | 0.071812 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002959 | 0.002959 | 0.002959 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.07 Other | | 0.008654 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10485 -598.69807 -598.69807 0.00012547337 -0.00010026319 0.00013608278 0.0003406005 -598.69807 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10485 -598.69807 -598.69807 0.00012547337 -0.00010026319 0.00013608278 0.0003406005 -598.69807 0 10500 -598.69807 -598.69807 -2.427327e-05 -2.5370923e-05 -2.3776761e-05 -2.3672126e-05 -598.69807 0 10600 -598.69807 -598.69807 3.1983238e-08 7.8157305e-08 -2.4477977e-09 2.0240208e-08 -598.69807 0 10620 -598.69807 -598.69807 1.1597343e-08 -1.5868138e-09 2.6381997e-08 9.9968448e-09 -598.69807 0 Loop time of 0.212988 on 1 procs for 135 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -598.698072726 -598.698072726 -598.698072726 Force two-norm initial, final = 7.04438e-07 5.35851e-11 Force max component initial, final = 5.76979e-07 4.46912e-11 Final line search alpha, max atom move = 1 4.46912e-11 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1877 | 0.1877 | 0.1877 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064123 | 0.0064123 | 0.0064123 | 0.0 | 3.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.07 Other | | 0.01869 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:25 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************